Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-107418.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= 107420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 25-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 7 forward-backward iterations Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74744286 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08640 -24.81641 -24.80658 -19.23057 -14.50699 Alpha occ. eigenvalues -- -14.44260 -14.41184 -14.40660 -14.40424 -10.34063 Alpha occ. eigenvalues -- -10.33669 -10.32586 -10.31678 -10.31321 -10.29493 Alpha occ. eigenvalues -- -10.29404 -10.28980 -10.28838 -10.28642 -10.28144 Alpha occ. eigenvalues -- -10.27442 -10.26903 -10.26694 -10.26573 -10.26239 Alpha occ. eigenvalues -- -10.25975 -10.25871 -10.25743 -10.25474 -10.25187 Alpha occ. eigenvalues -- -10.22789 -8.05493 -5.99186 -5.98828 -5.98566 Alpha occ. eigenvalues -- -1.27269 -1.26814 -1.13252 -1.07115 -1.01094 Alpha occ. eigenvalues -- -0.94937 -0.94075 -0.90857 -0.90750 -0.88480 Alpha occ. eigenvalues -- -0.85445 -0.83698 -0.82605 -0.79887 -0.79169 Alpha occ. eigenvalues -- -0.79082 -0.77193 -0.75452 -0.69745 -0.68108 Alpha occ. eigenvalues -- -0.66314 -0.66246 -0.66048 -0.64871 -0.62980 Alpha occ. eigenvalues -- -0.62304 -0.61077 -0.58838 -0.58003 -0.56832 Alpha occ. eigenvalues -- -0.56255 -0.55804 -0.54082 -0.53753 -0.51817 Alpha occ. eigenvalues -- -0.51497 -0.50533 -0.49773 -0.49371 -0.48796 Alpha occ. eigenvalues -- -0.48373 -0.47608 -0.46766 -0.46497 -0.45920 Alpha occ. eigenvalues -- -0.45498 -0.45207 -0.44950 -0.44722 -0.44133 Alpha occ. eigenvalues -- -0.43080 -0.42065 -0.41837 -0.40812 -0.40495 Alpha occ. eigenvalues -- -0.39275 -0.39034 -0.38687 -0.38129 -0.37943 Alpha occ. eigenvalues -- -0.37666 -0.37519 -0.37294 -0.36779 -0.36168 Alpha occ. eigenvalues -- -0.34913 -0.34137 -0.32001 -0.31328 -0.30921 Alpha occ. eigenvalues -- -0.30607 -0.29751 -0.29029 -0.28650 -0.28427 Alpha occ. eigenvalues -- -0.27699 -0.26238 -0.24174 Alpha virt. eigenvalues -- -0.06321 -0.02883 -0.01404 -0.01195 -0.00341 Alpha virt. eigenvalues -- 0.00088 0.01524 0.03774 0.04043 0.04762 Alpha virt. eigenvalues -- 0.08523 0.09066 0.10379 0.11092 0.11256 Alpha virt. eigenvalues -- 0.12720 0.13149 0.13377 0.14200 0.14989 Alpha virt. eigenvalues -- 0.15179 0.15498 0.15850 0.16073 0.17194 Alpha virt. eigenvalues -- 0.17566 0.17845 0.18007 0.18767 0.18874 Alpha virt. eigenvalues -- 0.19340 0.20220 0.20603 0.21253 0.21757 Alpha virt. eigenvalues -- 0.22156 0.22511 0.23032 0.24079 0.24826 Alpha virt. eigenvalues -- 0.25544 0.25842 0.26460 0.27390 0.27950 Alpha virt. eigenvalues -- 0.29396 0.30461 0.30668 0.31237 0.32660 Alpha virt. eigenvalues -- 0.33496 0.33913 0.34953 0.35871 0.37213 Alpha virt. eigenvalues -- 0.38099 0.38671 0.39362 0.40684 0.41114 Alpha virt. eigenvalues -- 0.43970 0.44314 0.45385 0.45775 0.48774 Alpha virt. eigenvalues -- 0.49323 0.50612 0.50984 0.51542 0.52439 Alpha virt. eigenvalues -- 0.52586 0.53176 0.53465 0.54051 0.54714 Alpha virt. eigenvalues -- 0.54843 0.55164 0.55517 0.55679 0.56899 Alpha virt. eigenvalues -- 0.57600 0.58045 0.58147 0.58963 0.59092 Alpha virt. eigenvalues -- 0.59404 0.59799 0.60002 0.60464 0.60964 Alpha virt. eigenvalues -- 0.61449 0.61866 0.62619 0.62855 0.63574 Alpha virt. eigenvalues -- 0.64390 0.65443 0.65879 0.66354 0.66492 Alpha virt. eigenvalues -- 0.66657 0.66953 0.67275 0.67410 0.68509 Alpha virt. eigenvalues -- 0.69302 0.70756 0.71805 0.71971 0.73342 Alpha virt. eigenvalues -- 0.73605 0.74423 0.75292 0.75606 0.76431 Alpha virt. eigenvalues -- 0.77515 0.78084 0.78919 0.79215 0.79660 Alpha virt. eigenvalues -- 0.79922 0.80561 0.80647 0.81401 0.81767 Alpha virt. eigenvalues -- 0.82479 0.82987 0.83354 0.83688 0.84376 Alpha virt. eigenvalues -- 0.84703 0.85069 0.85443 0.86477 0.86929 Alpha virt. eigenvalues -- 0.87736 0.88005 0.88660 0.88913 0.89225 Alpha virt. eigenvalues -- 0.89744 0.90381 0.90947 0.91364 0.92107 Alpha virt. eigenvalues -- 0.93294 0.94268 0.94774 0.95781 0.96249 Alpha virt. eigenvalues -- 0.96301 0.96849 0.98297 0.99026 0.99492 Alpha virt. eigenvalues -- 1.00173 1.00630 1.01079 1.02612 1.03305 Alpha virt. eigenvalues -- 1.04600 1.05724 1.06092 1.08119 1.09814 Alpha virt. eigenvalues -- 1.11229 1.12594 1.13417 1.14358 1.14702 Alpha virt. eigenvalues -- 1.15813 1.16309 1.17436 1.17728 1.18631 Alpha virt. eigenvalues -- 1.19432 1.19991 1.21903 1.22587 1.22824 Alpha virt. eigenvalues -- 1.23539 1.23959 1.25808 1.26380 1.28295 Alpha virt. eigenvalues -- 1.29036 1.29215 1.30614 1.31417 1.31973 Alpha virt. eigenvalues -- 1.33294 1.33585 1.34936 1.35797 1.36612 Alpha virt. eigenvalues -- 1.37304 1.37642 1.37914 1.38380 1.38549 Alpha virt. eigenvalues -- 1.39044 1.39638 1.40079 1.40634 1.42075 Alpha virt. eigenvalues -- 1.43659 1.43752 1.44273 1.45233 1.45968 Alpha virt. eigenvalues -- 1.47208 1.48193 1.49191 1.50102 1.50710 Alpha virt. eigenvalues -- 1.52332 1.52391 1.52797 1.54019 1.55128 Alpha virt. eigenvalues -- 1.57528 1.59360 1.60579 1.63422 1.63832 Alpha virt. eigenvalues -- 1.65422 1.66378 1.68563 1.69474 1.71083 Alpha virt. eigenvalues -- 1.72629 1.74150 1.75553 1.75870 1.76306 Alpha virt. eigenvalues -- 1.77208 1.77704 1.77991 1.79046 1.80438 Alpha virt. eigenvalues -- 1.80921 1.81120 1.81740 1.82150 1.82592 Alpha virt. eigenvalues -- 1.82668 1.83816 1.85522 1.86360 1.86999 Alpha virt. eigenvalues -- 1.87937 1.89233 1.90010 1.90797 1.91945 Alpha virt. eigenvalues -- 1.92309 1.92835 1.93442 1.93908 1.94066 Alpha virt. eigenvalues -- 1.94270 1.94880 1.95914 1.96608 1.97329 Alpha virt. eigenvalues -- 1.97467 1.98567 1.98816 1.99039 2.00797 Alpha virt. eigenvalues -- 2.01577 2.01697 2.03438 2.04547 2.05925 Alpha virt. eigenvalues -- 2.06241 2.06955 2.07005 2.07424 2.09194 Alpha virt. eigenvalues -- 2.09460 2.10593 2.11413 2.11979 2.12958 Alpha virt. eigenvalues -- 2.13208 2.13703 2.15302 2.16011 2.17187 Alpha virt. eigenvalues -- 2.18510 2.19382 2.21150 2.22392 2.23151 Alpha virt. eigenvalues -- 2.23853 2.24975 2.25532 2.26453 2.26839 Alpha virt. eigenvalues -- 2.27802 2.28262 2.28741 2.29406 2.30420 Alpha virt. eigenvalues -- 2.30822 2.31744 2.31943 2.33144 2.34015 Alpha virt. eigenvalues -- 2.35693 2.36102 2.36624 2.37937 2.38786 Alpha virt. eigenvalues -- 2.39705 2.40652 2.40831 2.41738 2.42273 Alpha virt. eigenvalues -- 2.43098 2.44791 2.46173 2.46634 2.47669 Alpha virt. eigenvalues -- 2.48695 2.49882 2.50056 2.50986 2.51192 Alpha virt. eigenvalues -- 2.52000 2.53491 2.54912 2.55188 2.56533 Alpha virt. eigenvalues -- 2.57847 2.57977 2.58674 2.59340 2.59611 Alpha virt. eigenvalues -- 2.59714 2.60324 2.61252 2.62122 2.62428 Alpha virt. eigenvalues -- 2.62654 2.65008 2.65681 2.66822 2.67273 Alpha virt. eigenvalues -- 2.68387 2.69642 2.69971 2.70230 2.70848 Alpha virt. eigenvalues -- 2.72925 2.73986 2.76052 2.76933 2.77191 Alpha virt. eigenvalues -- 2.78329 2.79598 2.80558 2.81338 2.83624 Alpha virt. eigenvalues -- 2.84403 2.84712 2.85593 2.88075 2.89938 Alpha virt. eigenvalues -- 2.90827 2.92528 2.92567 2.95149 2.95784 Alpha virt. eigenvalues -- 2.97850 2.99484 3.02835 3.05763 3.06441 Alpha virt. eigenvalues -- 3.07003 3.08410 3.10288 3.11865 3.14184 Alpha virt. eigenvalues -- 3.15288 3.19589 3.20369 3.21038 3.21414 Alpha virt. eigenvalues -- 3.25540 3.27129 3.28205 3.32112 3.33404 Alpha virt. eigenvalues -- 3.37358 3.37833 3.40492 3.41921 3.47324 Alpha virt. eigenvalues -- 3.48450 3.49265 3.49716 3.51637 3.53793 Alpha virt. eigenvalues -- 3.55886 3.57889 3.58828 3.80043 3.81360 Alpha virt. eigenvalues -- 3.85723 3.98561 4.04712 4.07918 4.09612 Alpha virt. eigenvalues -- 4.10566 4.12040 4.16184 4.16833 4.17574 Alpha virt. eigenvalues -- 4.19696 4.21001 4.24704 4.30617 4.34136 Alpha virt. eigenvalues -- 4.38250 4.38865 4.43562 4.44705 4.45376 Alpha virt. eigenvalues -- 4.46077 4.50452 4.55193 4.61684 4.66087 Alpha virt. eigenvalues -- 4.66309 4.78436 4.88775 4.93193 5.34765 Alpha virt. eigenvalues -- 5.72957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337315 -0.000057 -0.000000 -0.000007 0.000012 -0.083104 2 F -0.000057 9.104864 -0.000001 0.000014 -0.000582 -0.000000 3 F -0.000000 -0.000001 9.080196 0.000000 -0.000000 -0.000000 4 O -0.000007 0.000014 0.000000 8.226689 -0.005526 0.003645 5 N 0.000012 -0.000582 -0.000000 -0.005526 6.774533 0.000010 6 N -0.083104 -0.000000 -0.000000 0.003645 0.000010 6.892561 7 N -0.000002 -0.000003 -0.000000 -0.018158 0.258492 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075462 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001848 0.000750 0.000000 0.225771 -0.038031 -0.003241 11 C -0.065514 -0.006046 -0.000000 -0.065049 0.003882 -0.064902 12 C 0.002410 -0.003582 -0.000000 -0.044347 0.227702 -0.003990 13 C -0.000213 -0.059144 0.000018 -0.056292 -0.009651 0.000042 14 C 0.003275 0.000094 -0.000000 -0.004044 -0.000086 -0.006518 15 C 0.295479 -0.000038 0.000000 -0.003707 0.000331 0.441610 16 C -0.000064 0.271635 0.003394 0.003117 -0.000155 -0.000001 17 C 0.000004 0.003006 0.003272 -0.008343 0.000923 0.000002 18 C -0.090339 -0.000000 -0.000000 0.000321 -0.000005 0.433278 19 C -0.000001 -0.037175 -0.037515 -0.000052 -0.000038 0.000000 20 C -0.000000 -0.000024 -0.041398 0.000932 0.000000 0.000000 21 C -0.000001 0.000112 0.000000 -0.000230 0.382186 -0.000000 22 C 0.319939 0.000000 0.000000 -0.000011 -0.000000 -0.112357 23 C -0.000000 0.002577 0.288923 -0.000016 0.000014 0.000000 24 C 0.002897 -0.000000 -0.000000 0.000018 -0.000000 -0.067937 25 C 0.000000 -0.000000 0.000000 0.000277 -0.111219 -0.000000 26 C 0.000246 0.000000 0.000000 0.000000 0.000000 0.004782 27 C 0.000149 -0.000000 0.000000 -0.000085 0.000000 -0.008722 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000116 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 -0.000934 0.013248 0.000000 0.003203 -0.000016 0.003809 33 H -0.001706 0.000158 0.000000 -0.000476 -0.037340 0.002210 34 H 0.001497 0.012581 0.000000 0.003508 -0.033599 0.000170 35 H 0.000238 -0.000002 -0.000000 0.007854 -0.000002 0.007438 36 H -0.000181 0.000006 0.000000 -0.000399 -0.000001 0.000257 37 H 0.001098 -0.000000 0.000000 0.000212 0.000001 -0.000335 38 H 0.000013 0.000002 0.000000 0.288393 -0.008814 0.000035 39 H 0.000000 -0.000020 -0.000021 0.020965 0.000046 -0.000000 40 H 0.000000 -0.000467 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000921 0.000004 -0.000001 0.000000 42 H -0.000001 0.000480 0.000000 0.000001 -0.041846 -0.000000 43 H -0.028932 0.000000 -0.000000 -0.000000 0.000000 0.003915 44 H 0.000000 -0.000000 0.000000 0.000005 0.005022 -0.000000 45 H -0.000037 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000126 -0.000000 -0.000000 0.000382 -0.000000 0.017462 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 -0.001848 -0.065514 0.002410 2 F -0.000003 0.000003 0.000000 0.000750 -0.006046 -0.003582 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018158 -0.000017 -0.000000 0.225771 -0.065049 -0.044347 5 N 0.258492 -0.075462 0.000000 -0.038031 0.003882 0.227702 6 N 0.000003 0.000000 -0.000000 -0.003241 -0.064902 -0.003990 7 N 6.841222 -0.064059 -0.000000 -0.000266 0.000000 -0.058370 8 N -0.064059 6.749513 0.000000 -0.000181 0.000001 0.005355 9 N -0.000000 0.000000 6.726439 -0.000000 0.000000 0.000000 10 C -0.000266 -0.000181 -0.000000 4.955751 0.347573 0.337898 11 C 0.000000 0.000001 0.000000 0.347573 5.165859 -0.055089 12 C -0.058370 0.005355 0.000000 0.337898 -0.055089 5.069841 13 C -0.001065 -0.000417 -0.000000 0.283302 -0.069784 -0.069443 14 C -0.000001 -0.000000 -0.000000 -0.046780 0.355023 0.005329 15 C -0.000023 -0.000000 0.000000 -0.040473 0.321263 -0.008096 16 C -0.000021 -0.000065 0.000000 -0.050922 -0.000243 -0.004858 17 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-0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000184 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464494 -0.000000 0.002314 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497185 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002314 -0.000000 0.534742 -0.000132 -0.004204 0.000015 46 H -0.000010 -0.000000 -0.000132 0.515184 0.000014 -0.004116 47 H -0.000001 0.000000 -0.004204 0.000014 0.516565 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004116 -0.000134 0.517517 Mulliken charges: 1 1 S 0.308222 2 F -0.302388 3 F -0.294386 4 O -0.578552 5 N -0.290781 6 N -0.460821 7 N -0.325408 8 N -0.507506 9 N -0.523989 10 C 0.216632 11 C -0.151641 12 C -0.116309 13 C -0.016580 14 C -0.382863 15 C 0.030290 16 C 0.341551 17 C -0.149740 18 C 0.256960 19 C -0.243178 20 C -0.193133 21 C 0.278162 22 C -0.395309 23 C 0.363478 24 C 0.046428 25 C 0.208927 26 C -0.155624 27 C -0.144936 28 C -0.117833 29 C -0.111995 30 C 0.033491 31 C 0.276001 32 H 0.162330 33 H 0.198704 34 H 0.182242 35 H 0.166403 36 H 0.145137 37 H 0.145883 38 H 0.351237 39 H 0.164273 40 H 0.178581 41 H 0.165826 42 H 0.195629 43 H 0.200523 44 H 0.174537 45 H 0.156986 46 H 0.170591 47 H 0.172238 48 H 0.171713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308222 2 F -0.302388 3 F -0.294386 4 O -0.227314 5 N -0.290781 6 N -0.460821 7 N -0.325408 8 N -0.507506 9 N -0.523989 10 C 0.216632 11 C 0.010689 12 C 0.264637 13 C -0.016580 14 C 0.074558 15 C 0.030290 16 C 0.341551 17 C 0.014533 18 C 0.256960 19 C -0.064597 20 C -0.027307 21 C 0.473791 22 C -0.194786 23 C 0.363478 24 C 0.046428 25 C 0.383464 26 C 0.001361 27 C 0.025654 28 C 0.054405 29 C 0.059718 30 C 0.033491 31 C 0.276001 Electronic spatial extent (au): = 17292.4201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1235 Y= -3.2459 Z= 5.0710 Tot= 7.9058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.7399 YY= -190.2331 ZZ= -166.0382 XY= -5.2901 XZ= 25.1074 YZ= -6.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4028 YY= 11.1039 ZZ= 35.2989 XY= -5.2901 XZ= 25.1074 YZ= -6.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -593.8073 YYY= 10.6090 ZZZ= -39.2169 XYY= 10.5457 XXY= -143.1436 XXZ= 216.8889 XZZ= -28.0101 YZZ= 14.3609 YYZ= -36.4108 XYZ= 22.4360 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25023.1574 YYYY= -2984.2001 ZZZZ= -1929.8236 XXXY= -736.8315 XXXZ= 1598.9009 YYYX= 335.3623 YYYZ= 50.8308 ZZZX= 38.2168 ZZZY= 154.2638 XXYY= -3865.7313 XXZZ= -3341.5458 YYZZ= -809.8809 XXYZ= 97.2418 YYXZ= 57.0975 ZZXY= -49.8099 N-N= 3.099006727249D+03 E-N=-1.039769322294D+04 KE= 1.781247471448D+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 0.000944747 0.000447503 -0.001059123 2 9 -0.000333414 -0.000015501 -0.001422865 3 9 -0.001832337 -0.000236804 -0.000497385 4 8 0.001136880 0.001085407 -0.001544643 5 7 -0.001534272 0.000871985 0.000805475 6 7 0.000720833 0.000366758 -0.001486552 7 7 -0.000664678 0.001110187 0.000217363 8 7 -0.000189995 0.000979543 -0.000919709 9 7 0.001014682 0.000354366 -0.000477222 10 6 -0.001099327 -0.000640531 0.001805254 11 6 -0.000405330 0.000013234 0.000369910 12 6 0.000084255 -0.001004651 0.000624241 13 6 0.000277924 0.000118300 -0.000438503 14 6 -0.000127095 -0.000009545 0.000346210 15 6 -0.001447153 -0.000678406 0.001861644 16 6 0.000353417 -0.000276532 0.001706477 17 6 0.000505972 -0.000001694 0.000216777 18 6 0.000188509 -0.000051895 0.000544929 19 6 -0.000607944 -0.000076515 -0.000035559 20 6 -0.000841632 0.000068726 -0.000727905 21 6 0.001171474 -0.003640362 0.002288654 22 6 -0.000036215 -0.000196759 0.000102128 23 6 0.002736615 0.000291772 0.000868583 24 6 -0.000546487 -0.000054674 0.000180052 25 6 0.001080541 0.001125787 -0.002522649 26 6 0.000426988 -0.000373608 0.001063001 27 6 0.000288082 0.000101040 -0.000197455 28 6 0.001084703 -0.000041469 0.000642497 29 6 -0.000170664 0.000564073 -0.001792287 30 6 -0.000230063 -0.000092926 0.000148551 31 6 -0.001807859 -0.000572148 0.000699158 32 1 0.000340865 0.000023254 -0.000386555 33 1 -0.000309447 0.000300028 0.000355060 34 1 0.000254631 0.000285199 -0.000187187 35 1 -0.000063671 -0.000407170 -0.000329638 36 1 0.000094012 -0.000058886 -0.000029621 37 1 -0.000115836 0.000069767 -0.000001462 38 1 -0.000611826 -0.000090492 -0.000283116 39 1 -0.000508635 0.000130619 -0.000325963 40 1 0.000047990 -0.000024263 0.000220999 41 1 0.000237842 0.000054991 -0.000213484 42 1 0.000259466 -0.000063876 0.000035765 43 1 0.000026052 -0.000089233 0.000282257 44 1 0.000082640 0.000082283 -0.000266943 45 1 0.000180015 0.000195826 -0.000226352 46 1 0.000633904 0.000282180 -0.000373850 47 1 -0.000312319 -0.000182554 0.000401510 48 1 -0.000376842 -0.000042332 -0.000040466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640362 RMS 0.000810572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003050547 RMS 0.000520449 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=-4.52201766D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06754861 RMS(Int)= 0.00121438 Iteration 2 RMS(Cart)= 0.00230599 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00071 0.00000 -0.00228 -0.00228 3.30513 R2 3.23730 -0.00075 0.00000 -0.00255 -0.00255 3.23475 R3 2.55707 -0.00144 0.00000 -0.00265 -0.00265 2.55442 R4 2.52469 0.00191 0.00000 0.00329 0.00329 2.52797 R5 2.64708 0.00206 0.00000 0.00453 0.00453 2.65161 R6 1.84453 0.00003 0.00000 0.00005 0.00005 1.84458 R7 2.54836 0.00151 0.00000 0.00245 0.00245 2.55081 R8 2.73271 0.00038 0.00000 0.00098 0.00098 2.73368 R9 2.53848 -0.00176 0.00000 -0.00321 -0.00321 2.53527 R10 2.44823 0.00198 0.00000 0.00307 0.00307 2.45130 R11 2.59862 0.00122 0.00000 0.00259 0.00259 2.60121 R12 2.50095 -0.00074 0.00000 -0.00127 -0.00126 2.49969 R13 2.49434 0.00305 0.00000 0.00511 0.00511 2.49945 R14 2.55359 0.00129 0.00000 0.00258 0.00258 2.55617 R15 2.19576 0.00118 0.00000 0.00093 0.00093 2.19669 R16 2.94923 0.00058 0.00000 0.00215 0.00215 2.95138 R17 2.92052 0.00037 0.00000 0.00130 0.00130 2.92182 R18 2.89755 0.00010 0.00000 0.00033 0.00033 2.89787 R19 2.89009 0.00025 0.00000 0.00083 0.00083 2.89092 R20 2.84139 0.00063 0.00000 0.00197 0.00197 2.84336 R21 2.07002 -0.00048 0.00000 -0.00140 -0.00140 2.06861 R22 2.06611 -0.00020 0.00000 -0.00058 -0.00058 2.06553 R23 2.06038 -0.00036 0.00000 -0.00103 -0.00103 2.05936 R24 2.63452 0.00034 0.00000 0.00075 0.00075 2.63527 R25 2.63804 0.00054 0.00000 0.00120 0.00120 2.63923 R26 2.06133 0.00003 0.00000 0.00008 0.00008 2.06142 R27 2.06568 -0.00006 0.00000 -0.00019 -0.00019 2.06549 R28 2.06574 -0.00010 0.00000 -0.00030 -0.00030 2.06544 R29 2.61575 0.00011 0.00000 0.00021 0.00021 2.61596 R30 2.62755 0.00022 0.00000 0.00048 0.00048 2.62804 R31 2.04914 -0.00007 0.00000 -0.00020 -0.00020 2.04894 R32 2.59387 -0.00005 0.00000 -0.00022 -0.00022 2.59365 R33 2.77692 0.00019 0.00000 0.00052 0.00052 2.77744 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00014 0.00000 0.00038 0.00038 2.04747 R36 2.61905 0.00012 0.00000 0.00024 0.00024 2.61929 R37 2.04857 0.00013 0.00000 0.00036 0.00036 2.04893 R38 2.04356 -0.00005 0.00000 -0.00014 -0.00014 2.04342 R39 2.04174 0.00024 0.00000 0.00066 0.00066 2.04240 R40 2.64811 0.00091 0.00000 0.00200 0.00200 2.65011 R41 2.64814 0.00119 0.00000 0.00260 0.00260 2.65074 R42 2.04310 0.00025 0.00000 0.00069 0.00069 2.04379 R43 2.61627 -0.00018 0.00000 -0.00037 -0.00037 2.61590 R44 2.05133 -0.00028 0.00000 -0.00079 -0.00079 2.05054 R45 2.61800 -0.00034 0.00000 -0.00072 -0.00072 2.61728 R46 2.04966 -0.00033 0.00000 -0.00094 -0.00094 2.04872 R47 2.64823 0.00091 0.00000 0.00201 0.00201 2.65024 R48 2.05015 -0.00004 0.00000 -0.00012 -0.00012 2.05004 R49 2.64650 0.00063 0.00000 0.00137 0.00137 2.64788 R50 2.05036 0.00001 0.00000 0.00003 0.00003 2.05039 R51 2.70157 -0.00084 0.00000 -0.00205 -0.00205 2.69953 A1 1.56032 0.00089 0.00000 0.00272 0.00273 1.56305 A2 1.87396 -0.00021 0.00000 -0.00130 -0.00130 1.87266 A3 2.09556 -0.00018 0.00000 -0.00044 -0.00044 2.09512 A4 1.90908 0.00053 0.00000 0.00168 0.00167 1.91076 A5 2.27737 -0.00034 0.00000 -0.00107 -0.00107 2.27630 A6 1.95873 -0.00057 0.00000 -0.00115 -0.00115 1.95759 A7 1.79064 0.00127 0.00000 0.00434 0.00434 1.79498 A8 1.78865 0.00112 0.00000 0.00616 0.00616 1.79481 A9 1.87348 0.00055 0.00000 0.00522 0.00522 1.87870 A10 1.90481 -0.00007 0.00000 0.00003 0.00002 1.90483 A11 1.93303 -0.00041 0.00000 -0.00423 -0.00423 1.92881 A12 1.91957 -0.00023 0.00000 -0.00014 -0.00014 1.91943 A13 1.90513 -0.00014 0.00000 -0.00115 -0.00114 1.90399 A14 1.92710 0.00030 0.00000 0.00039 0.00038 1.92748 A15 1.93693 0.00025 0.00000 0.00360 0.00358 1.94051 A16 1.96540 0.00027 0.00000 0.00496 0.00494 1.97034 A17 1.85632 -0.00014 0.00000 -0.00271 -0.00270 1.85362 A18 1.91796 -0.00010 0.00000 0.00205 0.00202 1.91998 A19 1.90852 -0.00027 0.00000 -0.00636 -0.00636 1.90216 A20 1.87610 -0.00004 0.00000 -0.00230 -0.00229 1.87381 A21 1.94500 -0.00041 0.00000 -0.00168 -0.00168 1.94332 A22 1.89565 -0.00030 0.00000 -0.00446 -0.00446 1.89119 A23 1.87947 0.00021 0.00000 0.00170 0.00170 1.88117 A24 1.88982 0.00049 0.00000 0.00322 0.00322 1.89304 A25 1.94423 0.00021 0.00000 0.00270 0.00270 1.94693 A26 1.90900 -0.00023 0.00000 -0.00174 -0.00175 1.90726 A27 2.15069 -0.00039 0.00000 -0.00161 -0.00161 2.14908 A28 2.10299 0.00038 0.00000 0.00145 0.00145 2.10444 A29 2.02946 0.00001 0.00000 0.00016 0.00016 2.02962 A30 1.91592 0.00079 0.00000 0.00565 0.00564 1.92157 A31 1.93131 -0.00000 0.00000 -0.00032 -0.00033 1.93098 A32 1.92226 -0.00018 0.00000 -0.00154 -0.00155 1.92072 A33 1.90189 -0.00033 0.00000 -0.00127 -0.00128 1.90062 A34 1.89833 -0.00024 0.00000 -0.00091 -0.00091 1.89742 A35 1.89358 -0.00006 0.00000 -0.00170 -0.00170 1.89188 A36 1.98284 -0.00045 0.00000 -0.00133 -0.00134 1.98150 A37 2.11182 -0.00010 0.00000 -0.00070 -0.00071 2.11110 A38 2.18839 0.00055 0.00000 0.00188 0.00187 2.19026 A39 2.08245 -0.00006 0.00000 -0.00024 -0.00024 2.08221 A40 2.04216 0.00007 0.00000 0.00026 0.00026 2.04242 A41 2.15857 -0.00001 0.00000 -0.00003 -0.00003 2.15854 A42 2.13338 0.00004 0.00000 0.00035 0.00034 2.13373 A43 2.04931 0.00059 0.00000 0.00363 0.00363 2.05294 A44 2.10046 -0.00063 0.00000 -0.00394 -0.00394 2.09651 A45 1.99944 0.00019 0.00000 0.00084 0.00083 2.00027 A46 2.07244 0.00104 0.00000 0.00413 0.00413 2.07657 A47 2.21128 -0.00123 0.00000 -0.00494 -0.00495 2.20634 A48 2.05011 -0.00022 0.00000 -0.00106 -0.00106 2.04905 A49 2.11175 -0.00007 0.00000 -0.00063 -0.00063 2.11112 A50 2.12132 0.00030 0.00000 0.00170 0.00170 2.12302 A51 2.06917 -0.00039 0.00000 -0.00169 -0.00169 2.06748 A52 2.12364 -0.00011 0.00000 -0.00105 -0.00105 2.12259 A53 2.09038 0.00050 0.00000 0.00274 0.00274 2.09311 A54 1.93009 -0.00123 0.00000 -0.00504 -0.00505 1.92504 A55 2.14286 0.00040 0.00000 0.00116 0.00116 2.14402 A56 2.21022 0.00083 0.00000 0.00388 0.00388 2.21410 A57 1.92342 -0.00006 0.00000 -0.00107 -0.00107 1.92235 A58 2.10918 -0.00015 0.00000 -0.00059 -0.00058 2.10860 A59 2.25056 0.00021 0.00000 0.00165 0.00165 2.25222 A60 2.07039 -0.00018 0.00000 -0.00070 -0.00070 2.06969 A61 2.08713 -0.00040 0.00000 -0.00157 -0.00157 2.08556 A62 2.12566 0.00057 0.00000 0.00227 0.00227 2.12793 A63 2.12897 -0.00107 0.00000 -0.00433 -0.00433 2.12465 A64 2.08072 0.00097 0.00000 0.00385 0.00385 2.08456 A65 2.07349 0.00010 0.00000 0.00048 0.00048 2.07397 A66 2.00625 -0.00169 0.00000 -0.00710 -0.00710 1.99915 A67 2.12191 0.00069 0.00000 0.00257 0.00257 2.12448 A68 2.15501 0.00100 0.00000 0.00453 0.00453 2.15954 A69 2.10943 -0.00013 0.00000 -0.00048 -0.00048 2.10895 A70 2.09893 0.00027 0.00000 0.00148 0.00148 2.10041 A71 2.07479 -0.00013 0.00000 -0.00099 -0.00099 2.07380 A72 2.10742 0.00030 0.00000 0.00143 0.00143 2.10885 A73 2.06836 0.00058 0.00000 0.00384 0.00384 2.07220 A74 2.10740 -0.00088 0.00000 -0.00527 -0.00527 2.10213 A75 2.09296 -0.00045 0.00000 -0.00188 -0.00188 2.09108 A76 2.10259 -0.00033 0.00000 -0.00251 -0.00251 2.10008 A77 2.08763 0.00078 0.00000 0.00439 0.00439 2.09201 A78 2.09458 -0.00082 0.00000 -0.00362 -0.00362 2.09096 A79 2.10133 0.00002 0.00000 -0.00062 -0.00062 2.10071 A80 2.08727 0.00080 0.00000 0.00425 0.00425 2.09152 A81 2.08848 0.00099 0.00000 0.00407 0.00407 2.09255 A82 2.09534 -0.00030 0.00000 -0.00127 -0.00127 2.09407 A83 2.09936 -0.00069 0.00000 -0.00280 -0.00280 2.09656 A84 3.14030 0.00002 0.00000 0.00122 0.00122 3.14152 A85 3.14115 -0.00001 0.00000 -0.00038 -0.00038 3.14077 D1 0.00632 -0.00003 0.00000 -0.00041 -0.00041 0.00592 D2 3.13092 -0.00014 0.00000 -0.00932 -0.00930 3.12162 D3 -0.00505 0.00004 0.00000 0.00200 0.00201 -0.00305 D4 3.13116 0.00003 0.00000 0.00133 0.00132 3.13248 D5 -2.77765 -0.00042 0.00000 -0.02394 -0.02394 -2.80159 D6 -0.69782 -0.00041 0.00000 -0.02110 -0.02110 -0.71892 D7 1.42727 -0.00035 0.00000 -0.02332 -0.02331 1.40396 D8 3.09855 -0.00005 0.00000 -0.00133 -0.00134 3.09720 D9 0.00350 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-0.00330 -3.14032 D28 -0.00813 0.00000 0.00000 -0.00021 -0.00020 -0.00834 D29 3.13947 -0.00000 0.00000 0.00017 0.00017 3.13965 D30 -0.88945 -0.00018 0.00000 -0.04933 -0.04933 -0.93878 D31 1.26897 0.00008 0.00000 -0.04025 -0.04024 1.22873 D32 -2.96362 0.00009 0.00000 -0.04202 -0.04202 -3.00564 D33 -2.95978 -0.00029 0.00000 -0.05234 -0.05235 -3.01212 D34 -0.80135 -0.00003 0.00000 -0.04327 -0.04326 -0.84461 D35 1.24924 -0.00002 0.00000 -0.04503 -0.04503 1.20421 D36 1.20666 -0.00044 0.00000 -0.05200 -0.05200 1.15465 D37 -2.91811 -0.00018 0.00000 -0.04293 -0.04292 -2.96102 D38 -0.86752 -0.00016 0.00000 -0.04469 -0.04469 -0.91221 D39 1.17721 -0.00054 0.00000 -0.04446 -0.04446 1.13275 D40 -0.90664 -0.00024 0.00000 -0.04001 -0.04000 -0.94664 D41 -3.00648 -0.00040 0.00000 -0.04160 -0.04160 -3.04808 D42 -3.05502 -0.00004 0.00000 -0.03819 -0.03819 -3.09321 D43 1.14432 0.00026 0.00000 -0.03374 -0.03374 1.11058 D44 -0.95553 0.00009 0.00000 -0.03533 -0.03533 -0.99085 D45 -0.95147 -0.00017 0.00000 -0.03946 -0.03946 -0.99093 D46 -3.03532 0.00013 0.00000 -0.03501 -0.03500 -3.07032 D47 1.14802 -0.00004 0.00000 -0.03660 -0.03660 1.11143 D48 -3.07255 -0.00007 0.00000 -0.06308 -0.06308 -3.13563 D49 0.07871 -0.00007 0.00000 -0.06297 -0.06297 0.01574 D50 1.15157 -0.00042 0.00000 -0.06625 -0.06625 1.08532 D51 -1.98035 -0.00041 0.00000 -0.06614 -0.06615 -2.04649 D52 -0.96060 -0.00023 0.00000 -0.06559 -0.06559 -1.02618 D53 2.19066 -0.00023 0.00000 -0.06548 -0.06548 2.12519 D54 1.12121 0.00024 0.00000 0.00899 0.00899 1.13020 D55 -0.97864 0.00013 0.00000 0.00712 0.00713 -0.97151 D56 -3.07223 0.00032 0.00000 0.01044 0.01045 -3.06179 D57 -1.06412 -0.00022 0.00000 -0.00145 -0.00145 -1.06557 D58 3.11922 -0.00032 0.00000 -0.00331 -0.00331 3.11590 D59 1.02562 -0.00013 0.00000 0.00001 0.00001 1.02563 D60 -3.11952 0.00005 0.00000 0.00392 0.00392 -3.11560 D61 1.06382 -0.00006 0.00000 0.00205 0.00205 1.06587 D62 -1.02978 0.00013 0.00000 0.00537 0.00537 -1.02441 D63 1.93447 -0.00010 0.00000 0.00083 0.00083 1.93529 D64 -1.22622 -0.00023 0.00000 -0.00922 -0.00923 -1.23545 D65 -2.17980 0.00035 0.00000 0.01063 0.01064 -2.16916 D66 0.94269 0.00022 0.00000 0.00059 0.00059 0.94328 D67 -0.10438 -0.00005 0.00000 0.00278 0.00279 -0.10160 D68 3.01811 -0.00019 0.00000 -0.00726 -0.00727 3.01085 D69 0.00455 -0.00015 0.00000 -0.00649 -0.00649 -0.00194 D70 -3.13730 -0.00002 0.00000 -0.00103 -0.00104 -3.13834 D71 3.13685 -0.00015 0.00000 -0.00659 -0.00659 3.13027 D72 -0.00500 -0.00002 0.00000 -0.00113 -0.00113 -0.00614 D73 3.13627 0.00003 0.00000 0.00145 0.00146 3.13773 D74 0.00402 -0.00007 0.00000 -0.00295 -0.00296 0.00106 D75 0.00370 0.00003 0.00000 0.00157 0.00157 0.00527 D76 -3.12855 -0.00006 0.00000 -0.00284 -0.00285 -3.13140 D77 -3.13945 0.00013 0.00000 0.00564 0.00564 -3.13381 D78 0.00249 0.00010 0.00000 0.00459 0.00459 0.00707 D79 0.00240 0.00001 0.00000 0.00030 0.00030 0.00270 D80 -3.13885 -0.00002 0.00000 -0.00075 -0.00075 -3.13960 D81 0.00004 -0.00003 0.00000 -0.00117 -0.00117 -0.00113 D82 -3.14146 -0.00002 0.00000 -0.00101 -0.00100 3.14072 D83 3.13202 0.00008 0.00000 0.00340 0.00339 3.13542 D84 -0.00947 0.00008 0.00000 0.00357 0.00356 -0.00591 D85 0.00311 -0.00006 0.00000 -0.00324 -0.00324 -0.00013 D86 -3.13254 -0.00004 0.00000 -0.00248 -0.00248 -3.13501 D87 3.13681 0.00001 0.00000 0.00062 0.00061 3.13742 D88 0.00116 0.00002 0.00000 0.00138 0.00137 0.00253 D89 -3.02455 0.00000 0.00000 -0.00041 -0.00041 -3.02495 D90 0.11840 -0.00000 0.00000 -0.00087 -0.00087 0.11753 D91 0.12524 -0.00006 0.00000 -0.00439 -0.00439 0.12085 D92 -3.01500 -0.00007 0.00000 -0.00486 -0.00486 -3.01986 D93 3.14118 0.00001 0.00000 0.00064 0.00063 -3.14137 D94 0.00172 0.00000 0.00000 0.00017 0.00017 0.00189 D95 -0.00075 0.00004 0.00000 0.00169 0.00169 0.00094 D96 -3.14021 0.00003 0.00000 0.00122 0.00122 -3.13899 D97 3.14085 -0.00001 0.00000 -0.00022 -0.00022 3.14064 D98 -0.00289 0.00001 0.00000 0.00026 0.00026 -0.00263 D99 -0.00083 -0.00001 0.00000 -0.00038 -0.00038 -0.00121 D100 3.13861 0.00000 0.00000 0.00009 0.00009 3.13870 D101 -3.13432 -0.00002 0.00000 -0.00089 -0.00089 -3.13521 D102 0.01746 -0.00005 0.00000 -0.00235 -0.00235 0.01511 D103 0.00592 -0.00001 0.00000 -0.00042 -0.00042 0.00550 D104 -3.12548 -0.00004 0.00000 -0.00189 -0.00189 -3.12737 D105 3.13512 0.00003 0.00000 0.00127 0.00127 3.13638 D106 -0.00462 0.00003 0.00000 0.00135 0.00135 -0.00327 D107 -0.00517 0.00002 0.00000 0.00082 0.00082 -0.00435 D108 3.13828 0.00002 0.00000 0.00090 0.00090 3.13918 D109 -0.00261 -0.00001 0.00000 -0.00027 -0.00027 -0.00289 D110 -3.13966 -0.00002 0.00000 -0.00065 -0.00065 -3.14031 D111 3.12893 0.00003 0.00000 0.00118 0.00118 3.13011 D112 -0.00812 0.00002 0.00000 0.00081 0.00081 -0.00731 D113 0.00112 -0.00001 0.00000 -0.00052 -0.00052 0.00060 D114 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D115 3.14081 -0.00001 0.00000 -0.00059 -0.00059 3.14022 D116 0.00026 -0.00000 0.00000 -0.00008 -0.00008 0.00018 D117 -0.00153 0.00001 0.00000 0.00058 0.00058 -0.00095 D118 -3.14100 -0.00000 0.00000 -0.00004 -0.00005 -3.14105 D119 3.13555 0.00002 0.00000 0.00094 0.00094 3.13649 D120 -0.00392 0.00001 0.00000 0.00031 0.00031 -0.00360 D121 0.00227 -0.00000 0.00000 -0.00019 -0.00019 0.00209 D122 -3.14145 0.00001 0.00000 0.00044 0.00044 -3.14101 D123 -3.14035 -0.00001 0.00000 -0.00070 -0.00070 -3.14105 D124 -0.00088 -0.00000 0.00000 -0.00007 -0.00007 -0.00096 Item Value Threshold Converged? Maximum Force 0.003051 0.000002 NO RMS Force 0.000520 0.000001 NO Maximum Displacement 0.381562 0.000006 NO RMS Displacement 0.067675 0.000004 NO Predicted change in Energy=-2.400107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760944 -1.698135 2.597906 2 9 0 -3.567653 -1.220344 1.715560 3 9 0 -6.979913 -1.137643 -1.479880 4 8 0 -0.862946 0.286340 -1.222569 5 7 0 -2.115034 2.049971 0.725256 6 7 0 1.539728 -1.021919 0.254937 7 7 0 -1.745596 2.747625 -0.369659 8 7 0 -3.470621 3.764118 0.658398 9 7 0 8.616063 0.957738 -1.714136 10 6 0 -1.559048 -0.209491 -0.109699 11 6 0 -0.893376 -1.561255 0.301202 12 6 0 -1.450320 0.806935 1.050331 13 6 0 -3.029445 -0.461926 -0.464381 14 6 0 -0.821605 -2.525061 -0.884651 15 6 0 0.474391 -1.381355 0.901870 16 6 0 -3.961505 -0.949555 0.451142 17 6 0 -3.500841 -0.216997 -1.756028 18 6 0 2.648142 -0.967492 1.069318 19 6 0 -5.290205 -1.184995 0.142221 20 6 0 -4.825619 -0.437838 -2.116903 21 6 0 -3.144896 2.667971 1.323055 22 6 0 2.412184 -1.303728 2.378911 23 6 0 -5.700652 -0.918824 -1.155574 24 6 0 3.937851 -0.565029 0.490648 25 6 0 -2.591340 3.764707 -0.369496 26 6 0 5.127996 -0.621837 1.230237 27 6 0 3.986568 -0.110185 -0.835377 28 6 0 6.331494 -0.231012 0.668930 29 6 0 5.185287 0.282085 -1.407596 30 6 0 6.366994 0.225029 -0.656822 31 6 0 7.607061 0.628623 -1.239948 32 1 0 -1.535229 -1.995227 1.074495 33 1 0 -0.392631 1.018235 1.227427 34 1 0 -1.897927 0.419523 1.965289 35 1 0 -0.164351 -2.121758 -1.656225 36 1 0 -1.814654 -2.683537 -1.312919 37 1 0 -0.428240 -3.491365 -0.558860 38 1 0 -1.057008 1.240956 -1.284532 39 1 0 -2.791987 0.153423 -2.488088 40 1 0 -5.977610 -1.563168 0.889469 41 1 0 -5.180711 -0.243348 -3.122721 42 1 0 -3.611233 2.292816 2.223646 43 1 0 3.103566 -1.334537 3.209062 44 1 0 -2.562453 4.528470 -1.134697 45 1 0 5.120720 -0.982222 2.253717 46 1 0 3.065883 -0.069079 -1.406341 47 1 0 7.247435 -0.279472 1.248211 48 1 0 5.213938 0.634584 -2.433361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443373 0.000000 3 F 8.767175 4.675596 0.000000 4 O 4.601216 4.268271 6.285795 0.000000 5 N 5.081965 3.712918 6.220173 2.910694 0.000000 6 N 2.559937 5.315838 8.695244 3.109246 4.797395 7 N 5.903725 4.838678 6.612562 2.750355 1.349831 8 N 7.176632 5.096260 6.396454 4.736343 2.186409 9 N 9.346137 12.843278 15.737851 9.515463 11.058936 10 C 3.863877 2.896184 5.667860 1.403170 2.472133 11 C 2.833788 3.044402 6.355913 2.395081 3.835782 12 C 3.682398 3.005908 6.384336 2.404600 1.446602 13 C 5.027212 2.370023 4.134493 2.414222 2.925920 14 C 3.913626 4.000520 6.340660 2.831939 5.019530 15 C 1.749000 4.126274 7.829353 3.013788 4.302362 16 C 5.241230 1.351740 3.588176 3.732267 3.532952 17 C 6.270033 3.614290 3.609403 2.737958 3.635433 18 C 2.536126 6.254411 9.961264 4.376366 5.649009 19 C 6.550581 2.333203 2.342768 4.860875 4.570191 20 C 7.418049 4.108840 2.352979 4.126383 4.649121 21 C 5.995308 3.930875 6.086584 4.166493 1.341605 22 C 1.711756 6.017095 10.155261 5.121079 5.871761 23 C 7.513199 3.589430 1.337746 4.986011 5.020749 24 C 3.977084 7.632983 11.108934 5.167939 6.597779 25 C 7.062998 5.491027 6.672748 3.976697 2.089419 26 C 4.701072 8.729723 12.418222 6.537005 7.736605 27 C 4.971285 8.050217 11.033348 4.881080 6.658183 28 C 6.074901 10.003365 13.514175 7.456902 8.749280 29 C 6.288094 9.414104 12.247977 6.051064 7.808276 30 C 6.761627 10.315740 13.441511 7.252300 8.785519 31 C 8.186101 11.705893 14.695477 8.476938 10.020049 32 H 2.771544 2.267631 6.074937 3.306662 4.101435 33 H 3.253861 3.915389 7.441076 2.599874 2.069621 34 H 3.457496 2.353616 6.334077 3.354305 2.059898 35 H 4.374158 4.874827 6.888502 2.544607 5.184586 36 H 4.785318 3.792838 5.394215 3.119949 5.162411 37 H 3.820340 4.492932 7.022300 3.860121 5.933012 38 H 5.197743 4.621892 6.385663 0.976111 2.411052 39 H 6.474482 4.489939 4.496895 2.310931 3.792195 40 H 6.953063 2.570574 2.607584 5.834481 5.291619 41 H 8.375276 5.192826 2.595345 4.747025 5.428132 42 H 5.931584 3.549977 6.068950 4.843079 2.131374 43 H 2.448181 6.837305 11.122117 6.164399 6.697609 44 H 7.984229 6.494864 7.192909 4.570745 3.130905 45 H 4.431551 8.708280 12.664486 7.035487 7.992905 46 H 4.899036 7.421285 10.102735 3.949151 5.989656 47 H 6.775607 10.865991 14.511938 8.497245 9.662071 48 H 7.112270 9.887904 12.358799 6.206111 8.105185 6 7 8 9 10 6 N 0.000000 7 N 5.039141 0.000000 8 N 6.940644 2.250749 0.000000 9 N 7.607286 10.600721 12.632998 0.000000 10 C 3.224192 2.974377 4.475897 10.366751 0.000000 11 C 2.492593 4.443285 5.927004 10.041730 1.561801 12 C 3.594127 2.422775 3.602799 10.440167 1.546160 13 C 4.659222 3.458100 4.394851 11.798101 1.533489 14 C 3.022250 5.377750 6.996575 10.093935 2.550733 15 C 1.297174 4.857325 6.488320 8.865758 2.555662 16 C 5.505207 4.387837 4.743694 12.904318 2.575663 17 C 5.486275 3.713743 4.656140 12.173788 2.545784 18 C 1.376502 5.931077 7.745725 6.860774 4.434534 19 C 6.832810 5.319001 5.298211 14.192310 3.864791 20 C 6.817948 4.763043 5.214858 13.519936 3.840768 21 C 6.058207 2.197650 1.322650 12.266605 3.584339 22 C 2.313409 6.423023 7.953026 7.768873 4.812610 23 C 7.377213 5.450044 5.494859 14.449976 4.330114 24 C 2.452610 6.634408 8.582256 5.391249 5.541003 25 C 6.353537 1.322777 1.352665 11.631553 4.114289 26 C 3.739912 7.820436 9.669531 4.830218 6.832424 27 C 2.829677 6.421968 8.535295 4.831656 5.593776 28 C 4.874212 8.671236 10.585020 3.508759 7.928895 29 C 4.213614 7.429222 9.556026 3.510085 6.885655 30 C 5.068399 8.500592 10.537250 2.590963 7.956776 31 C 6.463087 9.629110 11.668337 1.162436 9.273481 32 H 3.327817 4.962306 6.090068 10.933673 2.142833 33 H 2.973546 2.715140 4.163856 9.476973 2.157718 34 H 4.101284 3.300795 3.920159 11.152212 2.194555 35 H 2.786767 5.278871 7.136696 9.304963 2.827311 36 H 4.058451 5.512897 6.942663 11.055303 2.762965 37 H 3.260878 6.379359 7.961145 10.145373 3.500167 38 H 3.772746 1.892405 3.995854 9.686748 1.932894 39 H 5.260169 3.508926 4.837152 11.462527 2.703439 40 H 7.563462 6.170760 5.892229 15.036922 4.728051 41 H 7.561684 5.322151 5.768974 13.920406 4.711252 42 H 6.433947 3.226868 2.152790 12.914926 3.989674 43 H 3.357108 7.279125 8.701845 7.738219 5.832655 44 H 7.040298 2.103319 2.150394 11.749260 4.950326 45 H 4.101244 8.242582 9.944040 5.632471 7.127562 46 H 2.448856 5.670879 7.853817 5.652751 4.805308 47 H 5.840867 9.625768 11.470624 3.489890 8.910833 48 H 4.844664 7.560353 9.735221 3.492301 7.210077 11 12 13 14 15 11 C 0.000000 12 C 2.545526 0.000000 13 C 2.521395 2.529426 0.000000 14 C 1.529811 3.904054 3.050854 0.000000 15 C 1.504643 2.918076 3.871545 2.485825 0.000000 16 C 3.132104 3.122553 1.394526 3.758395 4.479597 17 C 3.583029 3.623358 1.396623 3.642082 4.921648 18 C 3.672179 4.466132 5.902780 4.275881 2.219124 19 C 4.415762 4.420087 2.449864 4.776885 5.817749 20 C 4.750982 4.793065 2.440830 4.680499 6.171978 21 C 4.898967 2.531684 3.606177 6.102396 5.447356 22 C 3.912789 4.597712 6.197117 4.753934 2.437769 23 C 5.064071 5.090145 2.796757 5.143782 6.525195 24 C 4.936507 5.588194 7.033201 5.327813 3.582044 25 C 5.630168 3.473652 4.250337 6.554276 6.123483 26 C 6.164619 6.734092 8.333135 6.594905 4.726598 27 C 5.216442 5.827243 7.034614 5.380761 4.119380 28 C 7.355509 7.859989 9.432120 7.670926 5.973542 29 C 6.577844 7.095643 8.302110 6.651037 5.503926 30 C 7.538009 8.022679 9.423481 7.700056 6.303392 31 C 8.912246 9.344160 10.720357 9.006352 7.713778 32 H 1.094664 2.803551 2.636633 2.151334 2.108367 33 H 2.786109 1.093031 3.464950 4.147269 2.572109 34 H 2.775209 1.089765 2.821450 4.236886 3.162581 35 H 2.162675 4.190036 3.519132 1.090854 2.738619 36 H 2.171096 4.230967 2.670447 1.093011 3.441031 37 H 2.163651 4.702076 3.994082 1.092986 2.720407 38 H 3.223929 2.407209 2.731842 3.794497 3.741932 39 H 3.784836 3.840255 2.128481 3.691571 4.951422 40 H 5.118153 5.112692 3.425977 5.536887 6.454574 41 H 5.642816 5.695022 3.426733 5.405273 7.033675 42 H 5.092778 2.872987 3.892630 6.376164 5.651455 43 H 4.947988 5.475755 7.202045 5.795067 3.498269 44 H 6.475521 4.456570 5.056823 7.269483 6.949537 45 H 6.349562 6.915764 8.607204 6.894994 4.855427 46 H 4.562677 5.215240 6.180181 4.627804 3.710220 47 H 8.295335 8.767575 10.420197 8.642984 6.870824 48 H 7.042644 7.521845 8.545910 6.986390 6.136048 16 17 18 19 20 16 C 0.000000 17 C 2.370749 0.000000 18 C 6.638516 6.808510 0.000000 19 C 1.384308 2.782479 7.995259 0.000000 20 C 2.757426 1.390697 8.141844 2.424401 0.000000 21 C 3.809670 4.234441 6.843995 4.565312 4.929928 22 C 6.668257 7.296750 1.372503 8.021451 8.564338 23 C 2.367934 2.385849 8.640305 1.386933 1.386068 24 C 7.908808 7.778355 1.469757 9.255419 9.144063 25 C 4.977456 4.313193 7.205281 5.660855 5.070189 26 C 9.128714 9.139940 2.508994 10.489988 10.502935 27 C 8.095156 7.544554 2.480772 9.389859 8.910909 28 C 10.320348 10.126965 3.777539 11.672678 11.501513 29 C 9.414651 8.707428 3.759475 10.690659 10.061791 30 C 10.453953 9.938702 4.269839 11.769321 11.306892 31 C 11.797549 11.151990 5.698349 13.097293 12.509113 32 H 2.714556 3.877833 4.307767 3.952905 4.841192 33 H 4.148697 4.481938 3.635162 5.478881 5.740738 34 H 2.902649 4.101547 4.836663 4.172003 5.096149 35 H 4.498159 3.843206 4.083017 5.512378 4.977472 36 H 3.275297 3.020495 5.341948 4.054937 3.841284 37 H 4.468206 4.647104 4.299421 5.426745 5.575703 38 H 4.030758 2.884485 4.913857 5.083387 4.208755 39 H 3.350136 1.084250 6.595952 3.866650 2.150123 40 H 2.152517 3.865904 8.648165 1.083475 3.410531 41 H 3.841574 2.165759 8.910023 3.399784 1.084245 42 H 3.711796 4.706288 7.151352 4.387077 5.269873 43 H 7.594048 8.337817 2.218251 8.937744 9.593849 44 H 5.872052 4.877098 7.887559 6.458702 5.545346 45 H 9.259437 9.539126 2.741653 10.624825 10.877882 46 H 7.321862 6.577691 2.666560 8.571320 7.932004 47 H 11.257205 11.160411 4.653909 12.618859 12.534261 48 H 9.747750 8.782445 4.628037 10.967293 10.101631 21 22 23 24 25 21 C 0.000000 22 C 6.911611 0.000000 23 C 5.053770 8.857699 0.000000 24 C 7.830102 2.537493 9.784475 0.000000 25 C 2.091407 7.634005 5.676372 7.881421 0.000000 26 C 8.903494 3.026560 11.092336 1.402378 9.021589 27 C 7.952029 3.772914 9.726184 1.402712 7.648576 28 C 9.931463 4.408599 12.189111 2.423403 9.831636 29 C 9.085200 4.954043 10.954878 2.424259 8.583836 30 C 10.018180 5.214719 12.131992 2.800289 9.636578 31 C 11.239773 6.619431 13.397646 4.228815 10.705143 32 H 4.939456 4.214468 4.845884 5.686910 6.031361 33 H 3.210255 3.818954 6.132371 4.669329 3.863625 34 H 2.650079 4.660229 5.098202 6.099197 4.137911 35 H 6.379754 4.856957 5.687559 4.884724 6.495877 36 H 6.112000 5.779242 4.270825 6.390011 6.563013 37 H 6.989939 4.635112 5.896810 5.359818 7.573998 38 H 3.632514 5.650799 5.122959 5.600131 3.092052 39 H 4.579554 7.272851 3.374262 7.394576 4.191666 40 H 5.110265 8.524927 2.161963 9.973550 6.437241 41 H 5.690805 9.436335 2.143893 9.813669 5.509047 42 H 1.081330 7.017177 5.108760 8.255859 3.151354 43 H 7.656394 1.080791 9.835502 2.945835 8.440398 44 H 3.137076 8.432496 6.286632 8.416617 1.081527 45 H 9.083527 2.730423 11.345897 2.163710 9.428174 46 H 7.315383 4.034825 8.811191 2.145894 6.912101 47 H 10.802479 5.070230 13.184836 3.407168 10.759826 48 H 9.386982 5.896172 11.098383 3.408417 8.659075 26 27 28 29 30 26 C 0.000000 27 C 2.414831 0.000000 28 C 1.384275 2.788587 0.000000 29 C 2.789000 1.385004 2.426731 0.000000 30 C 2.411076 2.410534 1.402445 1.401196 0.000000 31 C 3.716346 3.717187 2.451502 2.452179 1.428528 32 H 6.805074 6.139319 8.072315 7.517464 8.388809 33 H 5.759094 4.970500 6.861952 6.212763 7.062017 34 H 7.140611 6.538471 8.356262 7.846475 8.673074 35 H 6.212115 4.685120 7.153830 5.870171 7.011753 36 H 7.675848 6.364304 8.735121 7.602832 8.708018 37 H 6.504369 5.567708 7.604694 6.816961 7.745733 38 H 6.931691 5.240705 7.782845 6.316710 7.519437 39 H 8.783684 6.982102 9.661908 8.051144 9.340535 40 H 11.150637 10.216217 12.382944 11.545204 12.568926 41 H 11.196470 9.449269 12.120547 10.520060 11.817340 42 H 9.265861 8.535726 10.375194 9.726650 10.589515 43 H 2.919248 4.316969 4.253182 5.316067 5.294078 44 H 9.553094 8.030965 10.247343 8.839329 9.923860 45 H 1.085099 3.404299 2.131159 3.873997 3.388493 46 H 3.392550 1.084136 3.872620 2.148300 3.397883 47 H 2.146988 3.873403 1.084832 3.408975 2.158436 48 H 3.874007 2.148178 3.409164 1.085020 2.157166 31 32 33 34 35 31 C 0.000000 32 H 9.788907 0.000000 33 H 8.380620 3.226433 0.000000 34 H 10.033049 2.599245 1.780116 0.000000 35 H 8.254255 3.058128 4.269322 4.751710 0.000000 36 H 9.987214 2.500319 4.709418 4.514705 1.776782 37 H 9.055619 2.476228 4.850627 4.881224 1.774731 38 H 8.685795 4.033186 2.607861 3.455899 3.498977 39 H 10.484458 4.346048 4.506646 4.550024 3.573921 40 H 13.924139 4.467175 6.161968 4.661787 6.370757 41 H 12.955010 5.828829 6.590986 6.091298 5.553638 42 H 11.858167 4.900780 3.602278 2.551743 6.813431 43 H 6.627908 5.148913 4.656801 5.444137 5.913545 44 H 10.892149 6.963788 4.754946 5.189890 7.088612 45 H 4.580656 6.835086 5.954170 7.163064 6.672194 46 H 4.597474 5.570891 4.481105 6.020467 3.835407 47 H 2.672995 8.950373 7.749521 9.200024 8.170945 48 H 2.674192 8.048119 6.706875 8.364987 6.093223 36 37 38 39 40 36 H 0.000000 37 H 1.772945 0.000000 38 H 3.997059 4.828749 0.000000 39 H 3.222506 4.753283 2.375169 0.000000 40 H 4.841068 6.050711 6.066442 4.950027 0.000000 41 H 4.534341 6.301506 4.752581 2.503236 4.298214 42 H 6.363888 7.164532 4.465174 5.239141 4.716819 43 H 6.815937 5.596677 6.643488 8.332412 9.375528 44 H 7.252863 8.318907 3.618917 4.585345 7.271079 45 H 7.982154 6.708006 7.458288 9.294371 11.196946 46 H 5.537487 4.963784 4.327732 5.961067 9.449222 47 H 9.719072 8.514560 8.814208 10.720882 13.292042 48 H 7.852798 7.236807 6.404082 8.020558 11.879481 41 42 43 44 45 41 H 0.000000 42 H 6.122012 0.000000 43 H 10.483865 7.695274 0.000000 44 H 5.794632 4.168520 9.238337 0.000000 45 H 11.643518 9.325973 2.259585 10.043915 0.000000 46 H 8.425120 7.958594 4.785890 7.272512 4.295603 47 H 13.174413 11.201731 4.704227 11.181613 2.455161 48 H 10.454412 10.115389 6.337827 8.793244 4.958976 46 47 48 46 H 0.000000 47 H 4.957447 0.000000 48 H 2.482751 4.304018 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2720852 0.0628596 0.0597413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.0912836211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.009502 -0.009445 -0.010182 Rot= 1.000000 0.000755 0.000160 -0.000613 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2841 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3536 235. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74739516 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 0.000056974 -0.000009353 -0.000249268 2 9 -0.000420536 0.000911816 -0.000163474 3 9 -0.000633902 -0.000128093 -0.000161695 4 8 0.000537583 -0.002150860 0.000184323 5 7 -0.000357540 0.000568107 -0.000021958 6 7 0.000691369 0.000371458 -0.000378088 7 7 -0.000210362 0.000009371 -0.000382232 8 7 -0.000797317 0.001282625 0.000140484 9 7 0.000117158 0.000016588 -0.000037992 10 6 -0.000066641 -0.000891766 -0.000287099 11 6 -0.000079034 0.000547256 0.000100690 12 6 0.000642179 -0.000598265 -0.000548591 13 6 -0.000147089 0.000214081 -0.000184129 14 6 0.000190143 0.000336609 0.000122112 15 6 -0.000309817 0.000022629 0.000339776 16 6 0.000207016 -0.000283077 0.000717162 17 6 0.000216434 0.000477251 0.000612082 18 6 -0.000218731 -0.000225307 -0.000429314 19 6 -0.000402576 -0.000022558 -0.000223762 20 6 -0.000468467 0.000016089 -0.000107122 21 6 0.000604132 0.000030860 -0.001162105 22 6 -0.000167386 0.000007384 0.000219156 23 6 0.001026624 0.000215241 0.000321836 24 6 -0.000289626 0.000067987 -0.000262833 25 6 -0.000487191 -0.000916775 0.001594008 26 6 -0.000109016 -0.000019338 0.000027246 27 6 -0.000144731 -0.000304570 0.000711417 28 6 0.000215777 0.000118776 -0.000259482 29 6 0.000269832 0.000126073 -0.000217576 30 6 -0.000059210 -0.000095062 0.000263881 31 6 -0.000068441 0.000024548 -0.000048460 32 1 0.000447497 -0.000013602 -0.000396391 33 1 0.000021391 0.000014486 0.000291644 34 1 -0.000398720 -0.000239526 0.000201899 35 1 0.000046899 -0.000078997 -0.000257616 36 1 0.000095133 -0.000034980 -0.000006973 37 1 0.000082278 -0.000014644 -0.000044186 38 1 0.000771563 0.001017607 0.000272955 39 1 -0.000300661 -0.000422495 -0.000299001 40 1 0.000055624 -0.000032854 -0.000014819 41 1 0.000104087 0.000002955 0.000043271 42 1 0.000002261 0.000143841 -0.000088036 43 1 -0.000155891 0.000019716 0.000029643 44 1 -0.000040214 -0.000117836 0.000130221 45 1 0.000042026 0.000040032 -0.000066881 46 1 -0.000031600 0.000039416 -0.000098656 47 1 -0.000054069 -0.000004895 -0.000022077 48 1 -0.000025212 -0.000037954 0.000096010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150860 RMS 0.000422678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865555 RMS 0.000440559 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.77D-05 DEPred=-2.40D-04 R=-1.99D-01 Trust test=-1.99D-01 RLast= 2.47D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00260 0.00377 0.00628 0.00719 Eigenvalues --- 0.01083 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01794 0.01798 Eigenvalues --- 0.01985 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02181 0.02182 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02286 0.02373 0.02409 Eigenvalues --- 0.02498 0.02543 0.02573 0.03721 0.04580 Eigenvalues --- 0.04831 0.05029 0.05434 0.05619 0.05693 Eigenvalues --- 0.05775 0.06461 0.06925 0.09247 0.12695 Eigenvalues --- 0.14644 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16877 Eigenvalues --- 0.16940 0.17855 0.18342 0.21597 0.22047 Eigenvalues --- 0.22361 0.22679 0.23316 0.23613 0.23776 Eigenvalues --- 0.23942 0.24066 0.24569 0.24665 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26360 0.27505 0.28024 0.29181 Eigenvalues --- 0.29472 0.29851 0.32020 0.33350 0.34165 Eigenvalues --- 0.34430 0.34451 0.34456 0.34720 0.34828 Eigenvalues --- 0.35321 0.35398 0.35409 0.35435 0.35475 Eigenvalues --- 0.35510 0.35601 0.35807 0.35826 0.35864 Eigenvalues --- 0.35939 0.38830 0.40969 0.41657 0.42413 Eigenvalues --- 0.42846 0.43094 0.44691 0.45452 0.45479 Eigenvalues --- 0.46705 0.46741 0.47275 0.47548 0.47685 Eigenvalues --- 0.47780 0.48126 0.48240 0.48972 0.52064 Eigenvalues --- 0.52226 0.53793 0.55362 0.56699 0.58409 Eigenvalues --- 0.60962 0.65074 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.92217757D-04. DidBck=T Rises=T En-DIIS coefs: 0.47675 0.52325 Iteration 1 RMS(Cart)= 0.05742067 RMS(Int)= 0.00079851 Iteration 2 RMS(Cart)= 0.00150146 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30513 -0.00031 0.00119 -0.00261 -0.00142 3.30371 R2 3.23475 -0.00029 0.00133 -0.00283 -0.00149 3.23326 R3 2.55442 -0.00046 0.00139 -0.00291 -0.00152 2.55290 R4 2.52797 0.00067 -0.00172 0.00365 0.00193 2.52990 R5 2.65161 -0.00011 -0.00237 0.00422 0.00185 2.65346 R6 1.84458 0.00082 -0.00003 0.00075 0.00072 1.84530 R7 2.55081 -0.00052 -0.00128 0.00195 0.00067 2.55148 R8 2.73368 0.00142 -0.00051 0.00255 0.00204 2.73572 R9 2.53527 0.00020 0.00168 -0.00290 -0.00122 2.53405 R10 2.45130 0.00050 -0.00161 0.00327 0.00166 2.45297 R11 2.60121 -0.00033 -0.00136 0.00219 0.00083 2.60204 R12 2.49969 0.00039 0.00066 -0.00092 -0.00026 2.49943 R13 2.49945 -0.00017 -0.00267 0.00474 0.00207 2.50152 R14 2.55617 -0.00067 -0.00135 0.00190 0.00055 2.55672 R15 2.19669 0.00012 -0.00049 0.00093 0.00044 2.19713 R16 2.95138 -0.00077 -0.00112 0.00079 -0.00034 2.95104 R17 2.92182 0.00014 -0.00068 0.00146 0.00078 2.92260 R18 2.89787 0.00045 -0.00017 0.00100 0.00083 2.89870 R19 2.89092 0.00003 -0.00043 0.00083 0.00040 2.89132 R20 2.84336 -0.00034 -0.00103 0.00141 0.00038 2.84375 R21 2.06861 -0.00054 0.00073 -0.00203 -0.00130 2.06731 R22 2.06553 0.00007 0.00030 -0.00047 -0.00016 2.06537 R23 2.05936 0.00042 0.00054 -0.00045 0.00009 2.05945 R24 2.63527 0.00043 -0.00039 0.00114 0.00075 2.63602 R25 2.63923 -0.00003 -0.00063 0.00113 0.00050 2.63974 R26 2.06142 0.00018 -0.00004 0.00031 0.00026 2.06168 R27 2.06549 -0.00008 0.00010 -0.00028 -0.00018 2.06531 R28 2.06544 0.00003 0.00016 -0.00025 -0.00009 2.06536 R29 2.61596 0.00017 -0.00011 0.00036 0.00025 2.61622 R30 2.62804 0.00017 -0.00025 0.00061 0.00036 2.62839 R31 2.04894 -0.00014 0.00010 -0.00036 -0.00026 2.04868 R32 2.59365 0.00027 0.00012 0.00001 0.00013 2.59379 R33 2.77744 -0.00017 -0.00027 0.00028 0.00001 2.77745 R34 2.62092 -0.00029 -0.00004 -0.00021 -0.00025 2.62067 R35 2.04747 -0.00003 -0.00020 0.00032 0.00012 2.04759 R36 2.61929 -0.00023 -0.00012 -0.00001 -0.00014 2.61915 R37 2.04893 -0.00007 -0.00019 0.00025 0.00006 2.04899 R38 2.04342 -0.00013 0.00007 -0.00029 -0.00022 2.04320 R39 2.04240 -0.00008 -0.00035 0.00054 0.00019 2.04259 R40 2.65011 0.00007 -0.00105 0.00198 0.00093 2.65104 R41 2.65074 -0.00048 -0.00136 0.00201 0.00065 2.65140 R42 2.04379 -0.00017 -0.00036 0.00045 0.00008 2.04387 R43 2.61590 0.00021 0.00019 -0.00016 0.00003 2.61593 R44 2.05054 -0.00007 0.00041 -0.00085 -0.00044 2.05010 R45 2.61728 0.00027 0.00038 -0.00045 -0.00007 2.61721 R46 2.04872 0.00008 0.00049 -0.00080 -0.00031 2.04841 R47 2.65024 -0.00024 -0.00105 0.00169 0.00064 2.65087 R48 2.05004 -0.00006 0.00006 -0.00018 -0.00012 2.04992 R49 2.64788 -0.00007 -0.00072 0.00124 0.00052 2.64840 R50 2.05039 -0.00011 -0.00002 -0.00010 -0.00012 2.05027 R51 2.69953 0.00009 0.00107 -0.00186 -0.00079 2.69874 A1 1.56305 -0.00006 -0.00143 0.00246 0.00104 1.56409 A2 1.87266 0.00055 0.00068 0.00027 0.00095 1.87361 A3 2.09512 0.00161 0.00023 0.00243 0.00266 2.09778 A4 1.91076 -0.00054 -0.00088 0.00062 -0.00026 1.91050 A5 2.27630 -0.00107 0.00056 -0.00292 -0.00236 2.27395 A6 1.95759 -0.00035 0.00060 -0.00166 -0.00106 1.95653 A7 1.79498 -0.00046 -0.00227 0.00328 0.00101 1.79599 A8 1.79481 -0.00135 -0.00322 0.00323 0.00001 1.79482 A9 1.87870 -0.00183 -0.00273 -0.00079 -0.00352 1.87518 A10 1.90483 0.00114 -0.00001 0.00290 0.00289 1.90772 A11 1.92881 0.00085 0.00221 0.00030 0.00252 1.93132 A12 1.91943 0.00025 0.00007 -0.00099 -0.00091 1.91852 A13 1.90399 0.00146 0.00060 0.00278 0.00337 1.90736 A14 1.92748 -0.00187 -0.00020 -0.00412 -0.00432 1.92316 A15 1.94051 0.00009 -0.00187 0.00325 0.00139 1.94189 A16 1.97034 -0.00028 -0.00258 0.00323 0.00066 1.97099 A17 1.85362 0.00021 0.00141 -0.00070 0.00071 1.85433 A18 1.91998 -0.00003 -0.00106 0.00098 -0.00006 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-0.00029 2.14373 A56 2.21410 -0.00069 -0.00203 0.00228 0.00024 2.21435 A57 1.92235 0.00005 0.00056 -0.00098 -0.00042 1.92193 A58 2.10860 -0.00016 0.00031 -0.00094 -0.00064 2.10796 A59 2.25222 0.00011 -0.00086 0.00192 0.00106 2.25327 A60 2.06969 -0.00007 0.00037 -0.00076 -0.00040 2.06929 A61 2.08556 -0.00006 0.00082 -0.00157 -0.00075 2.08481 A62 2.12793 0.00013 -0.00119 0.00233 0.00115 2.12908 A63 2.12465 0.00023 0.00226 -0.00371 -0.00144 2.12320 A64 2.08456 -0.00012 -0.00201 0.00348 0.00147 2.08603 A65 2.07397 -0.00012 -0.00025 0.00023 -0.00002 2.07395 A66 1.99915 0.00120 0.00372 -0.00451 -0.00080 1.99835 A67 2.12448 -0.00057 -0.00135 0.00141 0.00006 2.12454 A68 2.15954 -0.00063 -0.00237 0.00311 0.00074 2.16028 A69 2.10895 0.00007 0.00025 -0.00033 -0.00008 2.10887 A70 2.10041 0.00001 -0.00077 0.00147 0.00069 2.10110 A71 2.07380 -0.00008 0.00052 -0.00113 -0.00061 2.07319 A72 2.10885 0.00011 -0.00075 0.00156 0.00081 2.10965 A73 2.07220 0.00002 -0.00201 0.00378 0.00177 2.07398 A74 2.10213 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D26 0.00710 0.00012 0.00149 -0.00038 0.00111 0.00822 D27 -3.14032 -0.00005 0.00173 -0.00384 -0.00210 3.14076 D28 -0.00834 -0.00004 0.00011 -0.00099 -0.00089 -0.00923 D29 3.13965 -0.00006 -0.00009 -0.00111 -0.00120 3.13845 D30 -0.93878 0.00011 0.02581 -0.02627 -0.00045 -0.93923 D31 1.22873 -0.00006 0.02106 -0.02002 0.00104 1.22977 D32 -3.00564 -0.00007 0.02199 -0.02140 0.00059 -3.00505 D33 -3.01212 -0.00032 0.02739 -0.02874 -0.00134 -3.01347 D34 -0.84461 -0.00050 0.02264 -0.02248 0.00015 -0.84446 D35 1.20421 -0.00050 0.02356 -0.02387 -0.00030 1.20390 D36 1.15465 0.00089 0.02721 -0.02479 0.00242 1.15707 D37 -2.96102 0.00072 0.02246 -0.01854 0.00391 -2.95711 D38 -0.91221 0.00071 0.02338 -0.01992 0.00346 -0.90874 D39 1.13275 0.00159 0.02326 0.03157 0.05483 1.18758 D40 -0.94664 0.00068 0.02093 0.02767 0.04860 -0.89805 D41 -3.04808 0.00092 0.02177 0.02743 0.04920 -2.99888 D42 -3.09321 0.00019 0.01998 0.03176 0.05174 -3.04147 D43 1.11058 -0.00072 0.01765 0.02786 0.04550 1.15609 D44 -0.99085 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0.00310 0.00029 -1.02412 D63 1.93529 0.00005 -0.00043 0.00036 -0.00007 1.93522 D64 -1.23545 0.00005 0.00483 -0.00903 -0.00419 -1.23964 D65 -2.16916 -0.00006 -0.00557 0.00776 0.00219 -2.16698 D66 0.94328 -0.00006 -0.00031 -0.00163 -0.00194 0.94134 D67 -0.10160 -0.00006 -0.00146 0.00081 -0.00065 -0.10225 D68 3.01085 -0.00006 0.00380 -0.00858 -0.00478 3.00607 D69 -0.00194 0.00038 0.00339 -0.00065 0.00275 0.00081 D70 -3.13834 -0.00014 0.00054 -0.00540 -0.00485 3.14000 D71 3.13027 0.00068 0.00345 0.00827 0.01171 -3.14121 D72 -0.00614 0.00016 0.00059 0.00352 0.00411 -0.00202 D73 3.13773 0.00010 -0.00076 0.00503 0.00427 -3.14118 D74 0.00106 0.00035 0.00155 0.00613 0.00769 0.00875 D75 0.00527 -0.00018 -0.00082 -0.00362 -0.00444 0.00083 D76 -3.13140 0.00007 0.00149 -0.00252 -0.00103 -3.13242 D77 -3.13381 -0.00054 -0.00295 -0.00562 -0.00857 3.14081 D78 0.00707 -0.00044 -0.00240 -0.00441 -0.00681 0.00026 D79 0.00270 -0.00003 -0.00016 -0.00097 -0.00113 0.00157 D80 -3.13960 0.00007 0.00039 0.00024 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-0.00122 D99 -0.00121 -0.00005 0.00020 -0.00134 -0.00114 -0.00235 D100 3.13870 0.00001 -0.00005 0.00088 0.00084 3.13954 D101 -3.13521 -0.00001 0.00046 -0.00106 -0.00059 -3.13580 D102 0.01511 -0.00001 0.00123 -0.00247 -0.00124 0.01387 D103 0.00550 -0.00000 0.00022 -0.00045 -0.00023 0.00527 D104 -3.12737 -0.00000 0.00099 -0.00186 -0.00088 -3.12824 D105 3.13638 0.00001 -0.00066 0.00140 0.00074 3.13712 D106 -0.00327 0.00001 -0.00071 0.00148 0.00078 -0.00249 D107 -0.00435 0.00000 -0.00043 0.00081 0.00038 -0.00396 D108 3.13918 0.00000 -0.00047 0.00090 0.00042 3.13961 D109 -0.00289 0.00000 0.00014 -0.00024 -0.00010 -0.00298 D110 -3.14031 0.00000 0.00034 -0.00055 -0.00021 -3.14052 D111 3.13011 0.00000 -0.00062 0.00117 0.00055 3.13066 D112 -0.00731 0.00000 -0.00042 0.00085 0.00043 -0.00688 D113 0.00060 0.00000 0.00027 -0.00048 -0.00021 0.00039 D114 -3.13944 -0.00000 0.00000 -0.00009 -0.00009 -3.13953 D115 3.14022 0.00000 0.00031 -0.00055 -0.00024 3.13998 D116 0.00018 -0.00000 0.00004 -0.00017 -0.00012 0.00006 D117 -0.00095 0.00000 -0.00030 0.00058 0.00027 -0.00068 D118 -3.14105 0.00001 0.00002 0.00014 0.00016 -3.14088 D119 3.13649 -0.00000 -0.00049 0.00087 0.00038 3.13687 D120 -0.00360 0.00001 -0.00016 0.00043 0.00027 -0.00333 D121 0.00209 -0.00000 0.00010 -0.00022 -0.00012 0.00197 D122 -3.14101 -0.00001 -0.00023 0.00022 -0.00001 -3.14102 D123 -3.14105 0.00000 0.00037 -0.00061 -0.00024 -3.14129 D124 -0.00096 -0.00000 0.00004 -0.00017 -0.00013 -0.00109 Item Value Threshold Converged? Maximum Force 0.001866 0.000002 NO RMS Force 0.000441 0.000001 NO Maximum Displacement 0.383550 0.000006 NO RMS Displacement 0.057574 0.000004 NO Predicted change in Energy=-2.554535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768970 -1.685318 2.585759 2 9 0 -3.582779 -1.067401 1.737531 3 9 0 -6.978666 -1.095386 -1.475990 4 8 0 -0.845541 0.288955 -1.241744 5 7 0 -2.158777 2.037615 0.735821 6 7 0 1.555297 -1.017845 0.242885 7 7 0 -1.856124 2.754966 -0.367268 8 7 0 -3.578260 3.701078 0.729538 9 7 0 8.654095 0.917409 -1.697376 10 6 0 -1.545645 -0.200135 -0.127167 11 6 0 -0.880833 -1.551041 0.287249 12 6 0 -1.437133 0.818044 1.031894 13 6 0 -3.018172 -0.447072 -0.478766 14 6 0 -0.808884 -2.519677 -0.894926 15 6 0 0.486543 -1.371162 0.889320 16 6 0 -3.963862 -0.865901 0.457218 17 6 0 -3.480842 -0.257786 -1.783145 18 6 0 2.662041 -0.966498 1.060474 19 6 0 -5.296005 -1.090875 0.154792 20 6 0 -4.808504 -0.471354 -2.138486 21 6 0 -3.188089 2.612857 1.374403 22 6 0 2.421580 -1.298083 2.370506 23 6 0 -5.695480 -0.885339 -1.157224 24 6 0 3.956153 -0.571750 0.486320 25 6 0 -2.738020 3.739982 -0.330166 26 6 0 5.141911 -0.631211 1.233643 27 6 0 4.015164 -0.122547 -0.841575 28 6 0 6.350676 -0.248728 0.677891 29 6 0 5.218741 0.261373 -1.409148 30 6 0 6.395282 0.201189 -0.650032 31 6 0 7.640191 0.595979 -1.227818 32 1 0 -1.522549 -1.983377 1.060599 33 1 0 -0.383425 1.066797 1.181400 34 1 0 -1.844613 0.412212 1.957610 35 1 0 -0.152419 -2.121987 -1.670273 36 1 0 -1.802003 -2.680955 -1.321733 37 1 0 -0.415622 -3.484395 -0.564502 38 1 0 -1.031612 1.245415 -1.305765 39 1 0 -2.764291 0.059291 -2.532356 40 1 0 -5.993762 -1.413765 0.918293 41 1 0 -5.155228 -0.322305 -3.154964 42 1 0 -3.605416 2.216410 2.289658 43 1 0 3.110094 -1.329830 3.203133 44 1 0 -2.765419 4.507845 -1.091372 45 1 0 5.127297 -0.986349 2.258632 46 1 0 3.099247 -0.078362 -1.419626 47 1 0 7.262159 -0.299374 1.263858 48 1 0 5.254132 0.609206 -2.436229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.476497 0.000000 3 F 8.767650 4.675420 0.000000 4 O 4.599367 4.267112 6.291780 0.000000 5 N 5.084702 3.559821 6.159475 2.948416 0.000000 6 N 2.559861 5.351284 8.705692 3.110607 4.834580 7 N 5.943703 4.692761 6.503454 2.804852 1.350184 8 N 7.166395 4.873855 6.279585 4.795444 2.186797 9 N 9.343160 12.863870 15.763362 9.531299 11.139727 10 C 3.863053 2.894678 5.669084 1.404149 2.475521 11 C 2.832495 3.104470 6.363977 2.392624 3.835728 12 C 3.680789 2.942214 6.376463 2.408183 1.447682 13 C 5.026630 2.369717 4.135249 2.417477 2.896109 14 C 3.911642 4.090650 6.358651 2.830201 5.024983 15 C 1.748246 4.167866 7.835821 3.011954 4.317527 16 C 5.253744 1.350935 3.588732 3.734178 3.430212 17 C 6.259878 3.614004 3.609805 2.745332 3.655395 18 C 2.535136 6.282225 9.969628 4.379441 5.689497 19 C 6.561012 2.332543 2.343249 4.864244 4.468472 20 C 7.409481 4.108671 2.353279 4.133677 4.645171 21 C 5.966574 3.719132 6.020322 4.210971 1.340960 22 C 1.710966 6.042035 10.158801 5.122609 5.897351 23 C 7.512590 3.588351 1.338767 4.990793 4.963421 24 C 3.975653 7.658112 11.121831 5.175257 6.653075 25 C 7.087699 5.300936 6.532747 4.040054 2.090432 26 C 4.697018 8.750107 12.428433 6.543992 7.789127 27 C 4.972590 8.079187 11.055008 4.894479 6.728449 28 C 6.071177 10.023302 13.528762 7.467238 8.811442 29 C 6.288828 9.441079 12.272816 6.066656 7.885664 30 C 6.759041 10.337865 13.462013 7.265490 8.858045 31 C 8.182993 11.726687 14.718468 8.491297 10.097226 32 H 2.768756 2.354102 6.082107 3.304938 4.083949 33 H 3.297631 3.885865 7.431956 2.586546 2.071932 34 H 3.409548 2.293231 6.357748 3.353983 2.057523 35 H 4.376465 4.949005 6.905744 2.544936 5.207403 36 H 4.782227 3.890220 5.416241 3.121151 5.160011 37 H 3.816292 4.601315 7.043559 3.857675 5.934814 38 H 5.193770 4.595565 6.393417 0.976492 2.462957 39 H 6.459311 4.491246 4.495569 2.323796 3.867996 40 H 6.970561 2.569817 2.608446 5.836882 5.162599 41 H 8.361209 5.192713 2.596446 4.754729 5.448500 42 H 5.869106 3.329981 6.043750 4.878810 2.130526 43 H 2.447118 6.856487 11.123500 6.166397 6.722226 44 H 8.022996 6.305088 7.021081 4.637626 3.131882 45 H 4.426126 8.726027 12.669398 7.039449 8.034313 46 H 4.904652 7.456226 10.129257 3.965844 6.063838 47 H 6.769769 10.882413 14.523825 8.506408 9.720822 48 H 7.113500 9.915758 12.388262 6.223774 8.188618 6 7 8 9 10 6 N 0.000000 7 N 5.122908 0.000000 8 N 6.989883 2.250303 0.000000 9 N 7.609387 10.752233 12.777685 0.000000 10 C 3.228224 2.981051 4.481621 10.380230 0.000000 11 C 2.494192 4.463326 5.920851 10.047230 1.561622 12 C 3.598286 2.425876 3.603849 10.454266 1.546573 13 C 4.665102 3.408201 4.356701 11.814764 1.533928 14 C 3.023154 5.403424 7.000436 10.099775 2.551969 15 C 1.298054 4.908363 6.501981 8.867777 2.556235 16 C 5.525408 4.270013 4.591312 12.924214 2.575368 17 C 5.481348 3.704199 4.689954 12.192011 2.547660 18 C 1.376942 6.025076 7.799816 6.859997 4.438741 19 C 6.852257 5.186118 5.122870 14.215098 3.864985 20 C 6.816711 4.718358 5.210398 13.541227 3.842552 21 C 6.079642 2.197212 1.323748 12.351020 3.586817 22 C 2.314249 6.497796 7.980129 7.765328 4.814846 23 C 7.385908 5.349440 5.392376 14.472456 4.330318 24 C 2.454052 6.751164 8.665079 5.390435 5.548355 25 C 6.434118 1.322639 1.352956 11.815942 4.121588 26 C 3.740974 7.937355 9.750089 4.829548 6.838205 27 C 2.833471 6.555690 8.645727 4.830485 5.607049 28 C 4.876108 8.801483 10.685850 3.508206 7.937403 29 C 4.217397 7.573456 9.684667 3.509290 6.900246 30 C 5.070385 8.642189 10.659454 2.590780 7.968235 31 C 6.464777 9.776593 11.803666 1.162671 9.285732 32 H 3.327768 4.960037 6.053806 10.935496 2.142726 33 H 2.997530 2.723441 4.165403 9.486118 2.160607 34 H 4.067521 3.300558 3.915397 11.128208 2.193319 35 H 2.792060 5.327767 7.169628 9.316295 2.831213 36 H 4.060225 5.519345 6.934922 11.064327 2.765353 37 H 3.258874 6.406525 7.956622 10.144903 3.500654 38 H 3.769982 1.959424 4.081440 9.699169 1.934667 39 H 5.246049 3.574779 4.956320 11.480989 2.708751 40 H 7.589546 6.012573 5.659672 15.061070 4.727750 41 H 7.553827 5.303295 5.810662 13.941265 4.712915 42 H 6.425157 3.226347 2.153822 12.956831 3.990412 43 H 3.358243 7.355042 8.727129 7.733112 5.834640 44 H 7.140174 2.103267 2.151115 11.985983 4.958086 45 H 4.101636 8.346314 10.004840 5.631394 7.130101 46 H 2.455678 5.804387 7.968197 5.650225 4.822894 47 H 5.841820 9.753596 11.567359 3.490981 8.917523 48 H 4.848332 7.709774 9.878912 3.492942 7.226601 11 12 13 14 15 11 C 0.000000 12 C 2.544903 0.000000 13 C 2.524628 2.526321 0.000000 14 C 1.530023 3.904832 3.057750 0.000000 15 C 1.504846 2.917787 3.874097 2.486111 0.000000 16 C 3.162811 3.090353 1.394924 3.810138 4.499789 17 C 3.566383 3.641236 1.396888 3.611709 4.911396 18 C 3.673080 4.470865 5.907950 4.275894 2.219423 19 C 4.441063 4.393651 2.450388 4.824690 5.835747 20 C 4.740941 4.804165 2.441424 4.662513 6.165613 21 C 4.882969 2.530714 3.581378 6.095357 5.441565 22 C 3.912783 4.599950 6.199474 4.753024 2.437954 23 C 5.070552 5.082054 2.796491 5.159329 6.530067 24 C 4.939136 5.596134 7.041885 5.329900 3.583247 25 C 5.641389 3.476383 4.199046 6.574484 6.165123 26 C 6.165646 6.739797 8.339857 6.596140 4.726366 27 C 5.223564 5.841416 7.050161 5.387069 4.123858 28 C 7.358216 7.868500 9.442061 7.673999 5.974330 29 C 6.585394 7.111205 8.319510 6.658148 5.508342 30 C 7.542589 8.034681 9.437303 7.704744 6.305163 31 C 8.917005 9.356999 10.735443 9.011382 7.715349 32 H 1.093976 2.802870 2.639463 2.149654 2.107271 33 H 2.810693 1.092946 3.462635 4.165926 2.604957 34 H 2.751970 1.089811 2.837523 4.219676 3.123452 35 H 2.165285 4.194756 3.526694 1.090994 2.742905 36 H 2.171195 4.232693 2.679533 1.092914 3.441185 37 H 2.163275 4.701377 4.000744 1.092939 2.719054 38 H 3.221893 2.410756 2.737674 3.793984 3.737602 39 H 3.753766 3.878265 2.130280 3.627102 4.931732 40 H 5.153553 5.075110 3.426427 5.603013 6.480509 41 H 5.623974 5.714404 3.427041 5.369071 7.020392 42 H 5.062280 2.870339 3.886278 6.355523 5.619230 43 H 4.947607 5.477675 7.203561 5.793808 3.498352 44 H 6.493255 4.459511 4.999037 7.297443 7.004364 45 H 6.348453 6.917548 8.610043 6.894510 4.853834 46 H 4.574193 5.233760 6.200321 4.637760 3.718708 47 H 8.296309 8.773831 10.428028 8.644757 6.870079 48 H 7.051368 7.539530 8.566119 6.994689 6.140931 16 17 18 19 20 16 C 0.000000 17 C 2.371147 0.000000 18 C 6.654068 6.806133 0.000000 19 C 1.384442 2.782885 8.010382 0.000000 20 C 2.758037 1.390887 8.141717 2.424992 0.000000 21 C 3.680328 4.277430 6.865446 4.432651 4.947574 22 C 6.679919 7.292024 1.372572 8.032026 8.560876 23 C 2.367552 2.385419 8.647134 1.386799 1.385996 24 C 7.925528 7.781898 1.469763 9.272638 9.149803 25 C 4.830820 4.317995 7.296950 5.487773 5.029143 26 C 9.141828 9.142884 2.508418 10.503585 10.507501 27 C 8.118146 7.556120 2.482133 9.414259 8.925288 28 C 10.335342 10.134867 3.777247 11.688799 11.511249 29 C 9.437917 8.723081 3.760773 10.716080 10.080400 30 C 10.472657 9.951503 4.269240 11.789968 11.322218 31 C 11.816535 11.167573 5.697332 13.118775 12.527511 32 H 2.751878 3.859981 4.306371 3.981961 4.828857 33 H 4.132710 4.487432 3.663846 5.462867 5.741854 34 H 2.894126 4.137558 4.797459 4.173911 5.132576 35 H 4.542144 3.816593 4.088192 5.554325 4.962151 36 H 3.336573 2.983814 5.342468 4.112970 3.819486 37 H 4.526636 4.614289 4.295621 5.483107 5.554571 38 H 4.020430 2.913114 4.912710 5.077058 4.231505 39 H 3.351493 1.084113 6.588304 3.866939 2.148377 40 H 2.152496 3.866371 8.668516 1.083539 3.411286 41 H 3.842227 2.165553 8.904751 3.400735 1.084279 42 H 3.603742 4.767063 7.136022 4.284143 5.317890 43 H 7.602377 8.333828 2.218953 8.944942 9.590312 44 H 5.719400 4.868431 8.003511 6.269167 5.482979 45 H 9.268699 9.537653 2.741071 10.634016 10.877501 46 H 7.350529 6.592565 2.670362 8.601408 7.950077 47 H 11.269213 11.166827 4.652688 12.631864 12.542186 48 H 9.773402 8.802156 4.629115 10.995865 10.124865 21 22 23 24 25 21 C 0.000000 22 C 6.910576 0.000000 23 C 4.993348 8.860130 0.000000 24 C 7.872141 2.536263 9.795590 0.000000 25 C 2.092494 7.700468 5.551954 8.004351 0.000000 26 C 8.940509 3.022810 11.100895 1.402872 9.145826 27 C 8.017472 3.773442 9.745671 1.403058 7.796548 28 C 9.983077 4.404984 12.201754 2.423796 9.976491 29 C 9.162556 4.953968 10.977187 2.425082 8.750713 30 C 10.087392 5.211696 12.150074 2.799657 9.800131 31 C 11.317730 6.615838 13.417877 4.227765 10.881076 32 H 4.898762 4.212082 4.851575 5.686708 6.014020 33 H 3.208379 3.856771 6.123556 4.690406 3.869738 34 H 2.643464 4.614758 5.120060 6.064796 4.135959 35 H 6.395631 4.861294 5.702459 4.892288 6.545525 36 H 6.100396 5.777856 4.290741 6.393290 6.564128 37 H 6.972977 4.630761 5.914669 5.357251 7.592106 38 H 3.701836 5.648795 5.129702 5.602808 3.175923 39 H 4.686478 7.264556 3.372711 7.394253 4.289268 40 H 4.928846 8.540508 2.162401 9.994818 6.222509 41 H 5.744561 9.428201 2.144724 9.815214 5.506774 42 H 1.081214 6.977312 5.086277 8.258522 3.152321 43 H 7.652199 1.080892 9.836078 2.944754 8.508093 44 H 3.138419 8.520467 6.138080 8.571519 1.081572 45 H 9.103944 2.725913 11.349484 2.164385 9.534322 46 H 7.387818 4.038818 8.835570 2.147173 7.059771 47 H 10.849009 5.064908 13.194901 3.407115 10.902334 48 H 9.476636 5.896253 11.124905 3.408914 8.838085 26 27 28 29 30 26 C 0.000000 27 C 2.415539 0.000000 28 C 1.384292 2.789143 0.000000 29 C 2.790511 1.384966 2.428418 0.000000 30 C 2.410821 2.409658 1.402781 1.401473 0.000000 31 C 3.715668 3.715681 2.451144 2.451176 1.428109 32 H 6.802449 6.143876 8.071130 7.522203 8.389912 33 H 5.780597 4.985434 6.879843 6.224461 7.074905 34 H 7.101012 6.516010 8.320894 7.826160 8.645241 35 H 6.219732 4.696088 7.163325 5.882002 7.022138 36 H 7.677847 6.373024 8.739588 7.612870 8.715126 37 H 6.500781 5.568721 7.602359 6.818376 7.744627 38 H 6.934170 5.249452 7.788808 6.328187 7.528555 39 H 8.784508 6.989479 9.668671 8.064195 9.352062 40 H 11.167589 10.244168 12.401623 11.573387 12.591907 41 H 11.197605 9.459797 12.127738 10.536024 11.830596 42 H 9.259581 8.564379 10.382604 9.765710 10.616819 43 H 2.914659 4.316984 4.248176 5.315210 5.289930 44 H 9.712953 8.214575 10.433526 9.048775 10.132152 45 H 1.084868 3.405037 2.130606 3.875278 3.387972 46 H 3.393811 1.083974 3.873034 2.146575 3.396214 47 H 2.146271 3.873899 1.084769 3.411005 2.159864 48 H 3.875459 2.147888 3.411188 1.084958 2.158518 31 32 33 34 35 31 C 0.000000 32 H 9.790083 0.000000 33 H 8.390734 3.258183 0.000000 34 H 10.007109 2.578216 1.779341 0.000000 35 H 8.264858 3.058452 4.284128 4.737849 0.000000 36 H 9.995107 2.498042 4.724795 4.508169 1.776247 37 H 9.054588 2.473721 4.874686 4.856605 1.774306 38 H 8.696437 4.033087 2.576440 3.464796 3.499320 39 H 10.499672 4.315523 4.524995 4.596755 3.510418 40 H 13.947385 4.509596 6.139894 4.650786 6.428339 41 H 12.972274 5.807451 6.595739 6.134990 5.520078 42 H 11.893785 4.846352 3.595980 2.542797 6.813657 43 H 6.622978 5.145771 4.694241 5.397700 5.917905 44 H 11.117466 6.950659 4.762374 5.188293 7.149655 45 H 4.579708 6.830066 5.978620 7.117171 6.678426 46 H 4.594747 5.580465 4.495079 6.007340 3.848708 47 H 2.674511 8.946970 7.767121 9.160837 8.179671 48 H 2.674642 8.054358 6.714065 8.350856 6.105480 36 37 38 39 40 36 H 0.000000 37 H 1.772277 0.000000 38 H 4.001267 4.827009 0.000000 39 H 3.146515 4.684699 2.431788 0.000000 40 H 4.918773 6.132034 6.053148 4.950389 0.000000 41 H 4.490889 6.258847 4.783460 2.499967 4.299517 42 H 6.346544 7.128828 4.527070 5.349063 4.556644 43 H 6.813858 5.591771 6.641971 8.326698 9.386572 44 H 7.256727 8.347157 3.700743 4.676117 7.037500 45 H 7.981598 6.703303 7.457739 9.291077 11.209690 46 H 5.550255 4.968561 4.339280 5.969774 9.483247 47 H 9.721947 8.510909 8.819069 10.727049 13.307168 48 H 7.864878 7.239270 6.418200 8.037833 11.910514 41 42 43 44 45 41 H 0.000000 42 H 6.204103 0.000000 43 H 10.476453 7.649074 0.000000 44 H 5.770611 4.169848 9.329678 0.000000 45 H 11.639515 9.301554 2.253701 10.183500 0.000000 46 H 8.438440 7.998579 4.789175 7.452205 4.297326 47 H 13.180213 11.202036 4.697049 11.367004 2.453395 48 H 10.475642 10.169007 6.337125 9.017828 4.960201 46 47 48 46 H 0.000000 47 H 4.957799 0.000000 48 H 2.479871 4.306777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761963 0.0622681 0.0595583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.0130528479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.004213 0.009518 0.002599 Rot= 1.000000 -0.000395 0.000005 0.000574 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2338 2252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 768. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74751208 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000379085 -0.000020423 0.000055222 2 9 0.000055774 -0.000270037 0.000112747 3 9 0.000067893 -0.000037298 0.000054239 4 8 0.000009705 0.000827467 0.000329992 5 7 0.000661568 0.000916623 -0.001101957 6 7 0.000360459 0.000194177 0.000229024 7 7 0.001246051 -0.001709975 -0.000830379 8 7 -0.000938580 0.000358980 0.000720360 9 7 -0.000362488 -0.000103795 0.000150380 10 6 -0.000147728 -0.000168320 0.000381805 11 6 -0.000069248 0.000646390 -0.000626568 12 6 0.000182229 0.000054354 -0.000324370 13 6 -0.000121603 0.000307140 -0.000322663 14 6 0.000117408 0.000201626 0.000083714 15 6 0.000436034 0.000224535 -0.000009895 16 6 0.000140087 0.000091348 -0.000086700 17 6 0.000315724 -0.000184221 0.000390457 18 6 -0.000341004 -0.000055749 -0.000644663 19 6 -0.000177103 -0.000024820 -0.000276494 20 6 -0.000153018 -0.000106241 0.000181711 21 6 -0.000052322 0.001334748 -0.001397558 22 6 -0.000134003 -0.000018522 0.000160873 23 6 -0.000019123 0.000081027 -0.000022041 24 6 -0.000036463 0.000093446 -0.000363092 25 6 -0.000101142 -0.001680838 0.002199503 26 6 -0.000288284 0.000141533 -0.000437955 27 6 -0.000274476 -0.000358791 0.000822781 28 6 -0.000243895 0.000136063 -0.000537025 29 6 0.000362801 -0.000097120 0.000536586 30 6 -0.000010841 -0.000039492 0.000175725 31 6 0.000785005 0.000212117 -0.000304919 32 1 -0.000456323 -0.000116984 0.000266978 33 1 0.000215552 -0.000181371 -0.000029361 34 1 0.000045811 -0.000053615 0.000046761 35 1 0.000061558 0.000094636 0.000006523 36 1 -0.000016471 0.000009014 0.000019206 37 1 0.000124535 -0.000044817 -0.000018892 38 1 -0.000525431 -0.000746694 0.000295523 39 1 0.000120041 0.000020426 0.000026656 40 1 0.000043728 0.000031055 -0.000091532 41 1 0.000021584 -0.000003126 0.000137420 42 1 -0.000208241 0.000160599 -0.000090130 43 1 -0.000165731 0.000031641 -0.000095828 44 1 -0.000042129 -0.000086056 0.000219049 45 1 -0.000033247 -0.000039402 0.000043040 46 1 -0.000279409 -0.000068499 0.000045351 47 1 0.000076091 0.000067123 -0.000188605 48 1 0.000127747 -0.000019860 0.000109000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199503 RMS 0.000451758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903995 RMS 0.000403050 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= -1.17D-04 DEPred=-2.55D-04 R= 4.58D-01 Trust test= 4.58D-01 RLast= 1.98D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00251 0.00322 0.00379 0.00694 0.00716 Eigenvalues --- 0.01051 0.01163 0.01268 0.01392 0.01696 Eigenvalues --- 0.01697 0.01697 0.01711 0.01775 0.01796 Eigenvalues --- 0.01984 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02309 0.02371 0.02426 Eigenvalues --- 0.02507 0.02543 0.02573 0.03771 0.04716 Eigenvalues --- 0.04826 0.05206 0.05490 0.05606 0.05687 Eigenvalues --- 0.05842 0.06458 0.06863 0.09262 0.12627 Eigenvalues --- 0.13686 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16174 0.16870 Eigenvalues --- 0.16998 0.18193 0.18622 0.21725 0.22176 Eigenvalues --- 0.22464 0.22954 0.23315 0.23625 0.23848 Eigenvalues --- 0.24039 0.24463 0.24642 0.24813 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26031 0.27238 0.27839 0.29129 0.29452 Eigenvalues --- 0.29676 0.31159 0.32358 0.33256 0.34381 Eigenvalues --- 0.34447 0.34454 0.34509 0.34720 0.34828 Eigenvalues --- 0.35315 0.35397 0.35408 0.35463 0.35478 Eigenvalues --- 0.35528 0.35610 0.35817 0.35823 0.35896 Eigenvalues --- 0.36005 0.39426 0.41053 0.41664 0.42392 Eigenvalues --- 0.42857 0.43026 0.44666 0.45479 0.45742 Eigenvalues --- 0.46716 0.46844 0.47356 0.47496 0.47698 Eigenvalues --- 0.47811 0.48123 0.48333 0.49538 0.52040 Eigenvalues --- 0.52591 0.53443 0.55564 0.56671 0.59618 Eigenvalues --- 0.61596 0.64831 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.72471292D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.25215 0.28840 0.45945 Iteration 1 RMS(Cart)= 0.04305158 RMS(Int)= 0.00018523 Iteration 2 RMS(Cart)= 0.00053722 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30371 -0.00019 0.00211 -0.00284 -0.00074 3.30297 R2 3.23326 0.00003 0.00229 -0.00266 -0.00037 3.23289 R3 2.55290 0.00016 0.00235 -0.00269 -0.00033 2.55257 R4 2.52990 -0.00007 -0.00295 0.00349 0.00054 2.53044 R5 2.65346 -0.00072 -0.00347 0.00327 -0.00020 2.65326 R6 1.84530 -0.00065 -0.00056 0.00025 -0.00031 1.84499 R7 2.55148 -0.00161 -0.00162 0.00049 -0.00114 2.55034 R8 2.73572 -0.00081 -0.00197 0.00173 -0.00024 2.73548 R9 2.53405 0.00062 0.00239 -0.00222 0.00016 2.53421 R10 2.45297 -0.00032 -0.00266 0.00293 0.00027 2.45324 R11 2.60204 -0.00085 -0.00181 0.00123 -0.00058 2.60146 R12 2.49943 0.00032 0.00078 -0.00058 0.00019 2.49962 R13 2.50152 -0.00154 -0.00390 0.00334 -0.00056 2.50096 R14 2.55672 -0.00027 -0.00159 0.00147 -0.00013 2.55659 R15 2.19713 -0.00041 -0.00076 0.00074 -0.00001 2.19712 R16 2.95104 -0.00133 -0.00073 -0.00172 -0.00245 2.94859 R17 2.92260 -0.00097 -0.00118 -0.00015 -0.00134 2.92126 R18 2.89870 -0.00029 -0.00077 0.00061 -0.00016 2.89854 R19 2.89132 -0.00023 -0.00068 0.00045 -0.00023 2.89109 R20 2.84375 -0.00042 -0.00119 0.00067 -0.00052 2.84322 R21 2.06731 0.00050 0.00162 -0.00138 0.00024 2.06756 R22 2.06537 0.00016 0.00039 -0.00021 0.00017 2.06554 R23 2.05945 0.00004 0.00041 -0.00029 0.00012 2.05956 R24 2.63602 -0.00003 -0.00091 0.00113 0.00023 2.63625 R25 2.63974 -0.00059 -0.00092 0.00048 -0.00045 2.63929 R26 2.06168 0.00007 -0.00024 0.00041 0.00018 2.06186 R27 2.06531 0.00001 0.00022 -0.00028 -0.00005 2.06525 R28 2.06536 0.00008 0.00020 -0.00012 0.00008 2.06544 R29 2.61622 0.00014 -0.00029 0.00052 0.00023 2.61645 R30 2.62839 0.00007 -0.00049 0.00067 0.00018 2.62857 R31 2.04868 0.00007 0.00029 -0.00029 -0.00000 2.04867 R32 2.59379 0.00030 0.00000 0.00034 0.00034 2.59413 R33 2.77745 -0.00020 -0.00025 -0.00002 -0.00027 2.77718 R34 2.62067 -0.00027 0.00016 -0.00051 -0.00035 2.62032 R35 2.04759 -0.00010 -0.00026 0.00017 -0.00010 2.04749 R36 2.61915 -0.00022 -0.00001 -0.00027 -0.00027 2.61888 R37 2.04899 -0.00014 -0.00021 0.00005 -0.00016 2.04883 R38 2.04320 -0.00006 0.00023 -0.00038 -0.00015 2.04305 R39 2.04259 -0.00018 -0.00045 0.00027 -0.00018 2.04241 R40 2.65104 -0.00032 -0.00162 0.00157 -0.00004 2.65100 R41 2.65140 -0.00097 -0.00168 0.00086 -0.00082 2.65057 R42 2.04387 -0.00021 -0.00038 0.00012 -0.00026 2.04362 R43 2.61593 0.00027 0.00015 0.00014 0.00028 2.61622 R44 2.05010 0.00006 0.00069 -0.00075 -0.00006 2.05004 R45 2.61721 0.00043 0.00039 0.00002 0.00040 2.61761 R46 2.04841 0.00021 0.00066 -0.00047 0.00019 2.04860 R47 2.65087 -0.00064 -0.00140 0.00093 -0.00047 2.65040 R48 2.04992 -0.00004 0.00014 -0.00023 -0.00009 2.04982 R49 2.64840 -0.00035 -0.00102 0.00082 -0.00020 2.64820 R50 2.05027 -0.00011 0.00007 -0.00025 -0.00018 2.05009 R51 2.69874 0.00046 0.00153 -0.00125 0.00029 2.69902 A1 1.56409 -0.00043 -0.00203 0.00166 -0.00037 1.56371 A2 1.87361 -0.00109 -0.00011 -0.00259 -0.00270 1.87091 A3 2.09778 -0.00144 -0.00179 0.00013 -0.00166 2.09612 A4 1.91050 0.00068 -0.00058 0.00159 0.00101 1.91151 A5 2.27395 0.00076 0.00225 -0.00173 0.00053 2.27448 A6 1.95653 -0.00011 0.00132 -0.00204 -0.00072 1.95580 A7 1.79599 -0.00169 -0.00275 -0.00013 -0.00288 1.79311 A8 1.79482 -0.00152 -0.00283 -0.00039 -0.00322 1.79160 A9 1.87518 0.00047 0.00023 -0.00108 -0.00085 1.87433 A10 1.90772 -0.00069 -0.00217 -0.00032 -0.00249 1.90523 A11 1.93132 -0.00017 0.00006 0.00024 0.00030 1.93163 A12 1.91852 -0.00023 0.00075 -0.00133 -0.00059 1.91793 A13 1.90736 -0.00015 -0.00200 0.00435 0.00235 1.90971 A14 1.92316 0.00076 0.00306 -0.00184 0.00121 1.92437 A15 1.94189 0.00031 -0.00268 0.00340 0.00073 1.94263 A16 1.97099 -0.00056 -0.00276 0.00050 -0.00225 1.96874 A17 1.85433 0.00000 0.00071 -0.00020 0.00050 1.85483 A18 1.91992 0.00008 -0.00088 0.00056 -0.00030 1.91962 A19 1.90032 0.00002 0.00430 -0.00324 0.00106 1.90137 A20 1.87278 0.00016 0.00182 -0.00143 0.00040 1.87318 A21 1.94589 -0.00153 -0.00115 -0.00119 -0.00233 1.94356 A22 1.89318 0.00027 0.00056 -0.00126 -0.00069 1.89249 A23 1.87659 0.00085 0.00264 -0.00046 0.00219 1.87878 A24 1.89653 0.00012 -0.00409 0.00348 -0.00061 1.89592 A25 1.94464 0.00051 0.00047 0.00102 0.00149 1.94614 A26 1.90608 -0.00020 0.00168 -0.00175 -0.00006 1.90602 A27 2.14760 0.00028 0.00185 -0.00184 0.00002 2.14762 A28 2.10619 -0.00035 -0.00197 0.00191 -0.00005 2.10613 A29 2.02940 0.00007 0.00009 -0.00007 0.00003 2.02943 A30 1.92477 -0.00015 -0.00499 0.00544 0.00045 1.92523 A31 1.93096 -0.00000 0.00017 -0.00009 0.00008 1.93104 A32 1.91999 0.00006 0.00125 -0.00128 -0.00002 1.91997 A33 1.89972 0.00007 0.00126 -0.00140 -0.00014 1.89958 A34 1.89664 0.00000 0.00101 -0.00142 -0.00041 1.89622 A35 1.89102 0.00003 0.00143 -0.00140 0.00003 1.89105 A36 1.98138 0.00046 0.00070 0.00009 0.00080 1.98218 A37 2.11010 -0.00025 0.00107 -0.00182 -0.00073 2.10937 A38 2.19128 -0.00021 -0.00162 0.00160 -0.00000 2.19127 A39 2.08226 0.00011 0.00007 0.00015 0.00022 2.08248 A40 2.04229 -0.00000 -0.00002 -0.00005 -0.00007 2.04222 A41 2.15863 -0.00011 -0.00005 -0.00010 -0.00015 2.15848 A42 2.13402 -0.00001 -0.00038 0.00042 0.00004 2.13406 A43 2.05559 -0.00010 -0.00365 0.00423 0.00058 2.05617 A44 2.09355 0.00011 0.00403 -0.00466 -0.00062 2.09292 A45 2.00082 -0.00000 -0.00080 0.00095 0.00015 2.00097 A46 2.07804 -0.00055 -0.00300 0.00241 -0.00059 2.07745 A47 2.20431 0.00055 0.00379 -0.00335 0.00044 2.20475 A48 2.04852 0.00005 0.00088 -0.00092 -0.00004 2.04848 A49 2.11079 0.00001 0.00054 -0.00061 -0.00007 2.11072 A50 2.12387 -0.00005 -0.00142 0.00153 0.00011 2.12398 A51 2.06673 0.00010 0.00134 -0.00140 -0.00006 2.06667 A52 2.12191 -0.00003 0.00099 -0.00123 -0.00024 2.12167 A53 2.09455 -0.00007 -0.00233 0.00263 0.00030 2.09485 A54 1.92507 0.00063 0.00230 -0.00096 0.00134 1.92641 A55 2.14373 -0.00005 -0.00032 0.00034 0.00002 2.14375 A56 2.21435 -0.00058 -0.00196 0.00059 -0.00137 2.21298 A57 1.92193 0.00008 0.00080 -0.00066 0.00015 1.92208 A58 2.10796 -0.00010 0.00074 -0.00126 -0.00051 2.10745 A59 2.25327 0.00002 -0.00155 0.00192 0.00037 2.25364 A60 2.06929 -0.00001 0.00062 -0.00076 -0.00014 2.06915 A61 2.08481 0.00011 0.00128 -0.00131 -0.00003 2.08478 A62 2.12908 -0.00009 -0.00190 0.00207 0.00017 2.12925 A63 2.12320 0.00064 0.00307 -0.00228 0.00079 2.12400 A64 2.08603 -0.00046 -0.00286 0.00245 -0.00041 2.08562 A65 2.07395 -0.00018 -0.00020 -0.00018 -0.00038 2.07357 A66 1.99835 0.00190 0.00386 -0.00011 0.00375 2.00210 A67 2.12454 -0.00086 -0.00123 -0.00046 -0.00169 2.12285 A68 2.16028 -0.00105 -0.00263 0.00058 -0.00205 2.15823 A69 2.10887 0.00013 0.00028 -0.00005 0.00023 2.10910 A70 2.10110 -0.00010 -0.00120 0.00118 -0.00002 2.10108 A71 2.07319 -0.00003 0.00091 -0.00112 -0.00021 2.07298 A72 2.10965 -0.00001 -0.00126 0.00144 0.00018 2.10984 A73 2.07398 -0.00020 -0.00309 0.00305 -0.00004 2.07394 A74 2.09955 0.00022 0.00435 -0.00450 -0.00015 2.09940 A75 2.09028 0.00019 0.00146 -0.00132 0.00014 2.09042 A76 2.09896 0.00012 0.00199 -0.00190 0.00009 2.09905 A77 2.09394 -0.00031 -0.00346 0.00322 -0.00023 2.09371 A78 2.08941 0.00035 0.00282 -0.00257 0.00025 2.08966 A79 2.10037 -0.00004 0.00054 -0.00061 -0.00007 2.10030 A80 2.09341 -0.00031 -0.00336 0.00318 -0.00018 2.09322 A81 2.09420 -0.00049 -0.00310 0.00267 -0.00044 2.09376 A82 2.09367 0.00020 0.00088 -0.00062 0.00027 2.09394 A83 2.09531 0.00029 0.00222 -0.00205 0.00017 2.09548 A84 3.14082 0.00003 -0.00004 0.00067 0.00062 3.14145 A85 3.14136 -0.00001 -0.00026 0.00031 0.00005 3.14140 D1 0.00677 0.00000 -0.00045 0.00043 -0.00002 0.00675 D2 3.11884 0.00009 0.00636 -0.00402 0.00232 3.12116 D3 -0.00398 -0.00003 -0.00022 -0.00072 -0.00095 -0.00493 D4 3.13199 -0.00003 -0.00024 -0.00053 -0.00077 3.13122 D5 -2.79497 -0.00010 0.00605 -0.00799 -0.00194 -2.79691 D6 -0.71381 -0.00048 0.00587 -0.01039 -0.00452 -0.71833 D7 1.40719 -0.00010 0.00829 -0.01274 -0.00445 1.40274 D8 3.09850 0.00009 -0.00035 0.00170 0.00135 3.09985 D9 -0.00077 0.00017 0.00185 0.00206 0.00391 0.00314 D10 -1.00515 0.00041 -0.00032 0.00776 0.00744 -0.99772 D11 1.08246 -0.00020 -0.00570 0.01053 0.00483 1.08729 D12 -3.14150 0.00016 -0.00195 0.00754 0.00558 -3.13592 D13 2.08412 0.00029 -0.00316 0.00742 0.00426 2.08838 D14 -2.11145 -0.00032 -0.00854 0.01019 0.00166 -2.10980 D15 -0.05223 0.00004 -0.00479 0.00720 0.00241 -0.04982 D16 -0.00497 -0.00014 -0.00154 -0.00200 -0.00354 -0.00851 D17 -3.13795 -0.00014 -0.00402 0.00186 -0.00216 -3.14011 D18 -3.09861 0.00002 0.00110 -0.00167 -0.00057 -3.09917 D19 0.05160 0.00002 -0.00138 0.00219 0.00082 0.05242 D20 -0.00752 0.00003 0.00099 0.00001 0.00100 -0.00652 D21 -3.11798 -0.00007 -0.00623 0.00477 -0.00146 -3.11943 D22 0.00443 -0.00005 -0.00120 -0.00059 -0.00179 0.00264 D23 -3.13334 -0.00000 0.00034 -0.00055 -0.00020 -3.13354 D24 0.00633 -0.00015 -0.00163 -0.00151 -0.00314 0.00319 D25 -3.14120 -0.00007 -0.00170 0.00045 -0.00125 3.14074 D26 0.00822 0.00004 0.00048 0.00099 0.00147 0.00968 D27 3.14076 0.00004 0.00309 -0.00307 0.00002 3.14079 D28 -0.00923 0.00007 0.00076 0.00037 0.00113 -0.00810 D29 3.13845 -0.00001 0.00082 -0.00163 -0.00081 3.13764 D30 -0.93923 0.00000 0.02300 0.00219 0.02520 -0.91404 D31 1.22977 -0.00007 0.01771 0.00595 0.02366 1.25343 D32 -3.00505 -0.00018 0.01886 0.00436 0.02323 -2.98183 D33 -3.01347 0.00068 0.02506 0.00395 0.02901 -2.98445 D34 -0.84446 0.00061 0.01977 0.00772 0.02748 -0.81699 D35 1.20390 0.00050 0.02092 0.00613 0.02704 1.23095 D36 1.15707 -0.00002 0.02208 0.00431 0.02639 1.18347 D37 -2.95711 -0.00009 0.01679 0.00807 0.02486 -2.93225 D38 -0.90874 -0.00020 0.01794 0.00648 0.02442 -0.88432 D39 1.18758 -0.00065 -0.02058 -0.01153 -0.03211 1.15547 D40 -0.89805 -0.00012 -0.01796 -0.01149 -0.02945 -0.92750 D41 -2.99888 -0.00026 -0.01768 -0.01222 -0.02990 -3.02879 D42 -3.04147 -0.00062 -0.02115 -0.01382 -0.03496 -3.07644 D43 1.15609 -0.00010 -0.01853 -0.01378 -0.03230 1.12378 D44 -0.94475 -0.00024 -0.01825 -0.01451 -0.03275 -0.97751 D45 -0.93835 -0.00047 -0.02120 -0.01044 -0.03164 -0.96999 D46 -3.02397 0.00006 -0.01858 -0.01040 -0.02898 -3.05296 D47 1.15837 -0.00008 -0.01830 -0.01114 -0.02944 1.12894 D48 -3.08015 0.00010 -0.01251 0.01796 0.00546 -3.07470 D49 0.06189 0.00023 -0.00558 0.01162 0.00604 0.06793 D50 1.14154 -0.00027 -0.01160 0.01647 0.00487 1.14641 D51 -1.99960 -0.00015 -0.00468 0.01013 0.00545 -1.99415 D52 -0.96828 -0.00037 -0.01317 0.01650 0.00333 -0.96495 D53 2.17376 -0.00025 -0.00624 0.01016 0.00391 2.17767 D54 1.12936 -0.00022 -0.00350 -0.00100 -0.00450 1.12486 D55 -0.97332 -0.00021 -0.00193 -0.00274 -0.00467 -0.97799 D56 -3.06204 -0.00027 -0.00461 -0.00013 -0.00474 -3.06679 D57 -1.06823 0.00022 0.00266 -0.00455 -0.00189 -1.07012 D58 3.11228 0.00024 0.00423 -0.00630 -0.00206 3.11022 D59 1.02355 0.00017 0.00155 -0.00368 -0.00214 1.02142 D60 -3.11590 -0.00003 -0.00158 -0.00125 -0.00282 -3.11872 D61 1.06461 -0.00002 -0.00000 -0.00299 -0.00299 1.06162 D62 -1.02412 -0.00008 -0.00269 -0.00038 -0.00306 -1.02718 D63 1.93522 -0.00019 -0.00033 -0.00403 -0.00435 1.93087 D64 -1.23964 -0.00007 0.00738 -0.00908 -0.00170 -1.24135 D65 -2.16698 -0.00013 -0.00652 0.00124 -0.00528 -2.17226 D66 0.94134 -0.00002 0.00118 -0.00381 -0.00263 0.93871 D67 -0.10225 0.00002 -0.00079 -0.00316 -0.00395 -0.10620 D68 3.00607 0.00014 0.00691 -0.00821 -0.00130 3.00477 D69 0.00081 -0.00008 0.00093 -0.00058 0.00033 0.00115 D70 3.14000 0.00006 0.00410 -0.00379 0.00031 3.14031 D71 -3.14121 -0.00020 -0.00573 0.00550 -0.00023 -3.14144 D72 -0.00202 -0.00006 -0.00255 0.00230 -0.00025 -0.00228 D73 -3.14118 -0.00004 -0.00387 0.00387 -0.00000 -3.14118 D74 0.00875 -0.00007 -0.00439 0.00515 0.00076 0.00951 D75 0.00083 0.00008 0.00260 -0.00206 0.00054 0.00137 D76 -3.13242 0.00005 0.00208 -0.00077 0.00130 -3.13112 D77 3.14081 0.00014 0.00382 -0.00402 -0.00021 3.14060 D78 0.00026 0.00011 0.00299 -0.00320 -0.00022 0.00005 D79 0.00157 -0.00000 0.00070 -0.00089 -0.00019 0.00138 D80 -3.13897 -0.00003 -0.00013 -0.00007 -0.00019 -3.13917 D81 0.00072 -0.00004 -0.00084 0.00046 -0.00038 0.00033 D82 -3.14003 -0.00003 -0.00135 0.00148 0.00013 -3.13991 D83 3.13379 -0.00001 -0.00034 -0.00081 -0.00115 3.13264 D84 -0.00696 -0.00000 -0.00085 0.00021 -0.00064 -0.00760 D85 0.00074 0.00005 0.00084 0.00089 0.00174 0.00248 D86 -3.13463 0.00005 0.00085 0.00070 0.00154 -3.13308 D87 3.13819 -0.00000 -0.00086 0.00086 0.00001 3.13820 D88 0.00282 -0.00000 -0.00085 0.00066 -0.00018 0.00264 D89 -3.02702 -0.00006 0.00173 -0.00434 -0.00261 -3.02963 D90 0.11510 -0.00006 0.00221 -0.00503 -0.00281 0.11229 D91 0.11889 0.00000 0.00348 -0.00431 -0.00082 0.11807 D92 -3.02218 -0.00000 0.00397 -0.00499 -0.00102 -3.02320 D93 -3.14117 -0.00002 -0.00044 0.00002 -0.00041 -3.14158 D94 0.00013 0.00004 0.00124 -0.00087 0.00037 0.00050 D95 -0.00063 0.00001 0.00040 -0.00081 -0.00041 -0.00104 D96 3.14066 0.00007 0.00208 -0.00170 0.00037 3.14104 D97 3.14007 0.00004 0.00052 0.00017 0.00069 3.14077 D98 -0.00122 -0.00002 -0.00117 0.00108 -0.00010 -0.00132 D99 -0.00235 0.00003 0.00103 -0.00083 0.00019 -0.00216 D100 3.13954 -0.00003 -0.00067 0.00007 -0.00060 3.13895 D101 -3.13580 -0.00000 0.00085 -0.00106 -0.00021 -3.13601 D102 0.01387 0.00001 0.00201 -0.00223 -0.00022 0.01365 D103 0.00527 0.00000 0.00037 -0.00038 -0.00002 0.00525 D104 -3.12824 0.00001 0.00152 -0.00155 -0.00002 -3.12827 D105 3.13712 -0.00000 -0.00113 0.00128 0.00015 3.13727 D106 -0.00249 -0.00000 -0.00120 0.00136 0.00016 -0.00234 D107 -0.00396 -0.00001 -0.00066 0.00062 -0.00004 -0.00401 D108 3.13961 -0.00001 -0.00073 0.00070 -0.00003 3.13957 D109 -0.00298 0.00000 0.00020 -0.00015 0.00005 -0.00294 D110 -3.14052 0.00001 0.00046 -0.00037 0.00009 -3.14043 D111 3.13066 -0.00001 -0.00095 0.00101 0.00006 3.13071 D112 -0.00688 -0.00000 -0.00069 0.00079 0.00010 -0.00679 D113 0.00039 0.00001 0.00039 -0.00032 0.00007 0.00047 D114 -3.13953 -0.00000 0.00007 -0.00015 -0.00008 -3.13961 D115 3.13998 0.00001 0.00046 -0.00039 0.00006 3.14004 D116 0.00006 -0.00000 0.00013 -0.00022 -0.00009 -0.00004 D117 -0.00068 -0.00000 -0.00047 0.00045 -0.00002 -0.00070 D118 -3.14088 0.00001 -0.00010 0.00030 0.00020 -3.14068 D119 3.13687 -0.00001 -0.00072 0.00066 -0.00006 3.13682 D120 -0.00333 0.00000 -0.00035 0.00051 0.00016 -0.00317 D121 0.00197 -0.00000 0.00018 -0.00022 -0.00004 0.00192 D122 -3.14102 -0.00001 -0.00020 -0.00007 -0.00026 -3.14128 D123 -3.14129 0.00001 0.00050 -0.00039 0.00012 -3.14118 D124 -0.00109 -0.00000 0.00013 -0.00024 -0.00010 -0.00119 Item Value Threshold Converged? Maximum Force 0.001904 0.000002 NO RMS Force 0.000403 0.000001 NO Maximum Displacement 0.231629 0.000006 NO RMS Displacement 0.043102 0.000004 NO Predicted change in Energy=-8.650839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748786 -1.717561 2.564092 2 9 0 -3.569495 -1.074669 1.755277 3 9 0 -7.013401 -1.092727 -1.406641 4 8 0 -0.872122 0.269532 -1.265522 5 7 0 -2.109442 2.032551 0.713129 6 7 0 1.545232 -1.024019 0.231776 7 7 0 -1.786073 2.731724 -0.395005 8 7 0 -3.480968 3.736797 0.697404 9 7 0 8.639645 0.976251 -1.653698 10 6 0 -1.556331 -0.220919 -0.141841 11 6 0 -0.887575 -1.572752 0.258063 12 6 0 -1.423459 0.794420 1.016233 13 6 0 -3.035164 -0.461131 -0.470508 14 6 0 -0.802424 -2.525428 -0.935987 15 6 0 0.475293 -1.390797 0.868972 16 6 0 -3.968624 -0.873742 0.480572 17 6 0 -3.516438 -0.272420 -1.767967 18 6 0 2.646246 -0.972961 1.056570 19 6 0 -5.306324 -1.092919 0.198550 20 6 0 -4.850459 -0.480008 -2.102814 21 6 0 -3.122752 2.640749 1.346932 22 6 0 2.399619 -1.316473 2.362565 23 6 0 -5.724390 -0.887691 -1.107513 24 6 0 3.940736 -0.564219 0.493535 25 6 0 -2.638269 3.742787 -0.360959 26 6 0 5.122684 -0.619213 1.247167 27 6 0 4.004144 -0.105841 -0.830558 28 6 0 6.331751 -0.223515 0.701035 29 6 0 5.208099 0.291428 -1.388578 30 6 0 6.380749 0.235559 -0.623333 31 6 0 7.625951 0.643799 -1.191438 32 1 0 -1.530583 -2.018489 1.022865 33 1 0 -0.363590 1.014648 1.167597 34 1 0 -1.843863 0.401863 1.941968 35 1 0 -0.146610 -2.112375 -1.703952 36 1 0 -1.792379 -2.690264 -1.368672 37 1 0 -0.401547 -3.490699 -0.616362 38 1 0 -1.060294 1.225807 -1.323362 39 1 0 -2.810008 0.038639 -2.529214 40 1 0 -5.993952 -1.411214 0.973017 41 1 0 -5.211405 -0.331495 -3.114315 42 1 0 -3.552314 2.261856 2.263867 43 1 0 3.082539 -1.349833 3.199603 44 1 0 -2.642847 4.506681 -1.126430 45 1 0 5.105107 -0.981211 2.269672 46 1 0 3.091287 -0.064996 -1.413857 47 1 0 7.240187 -0.270935 1.291894 48 1 0 5.246641 0.646242 -2.413053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440162 0.000000 3 F 8.741206 4.675312 0.000000 4 O 4.608886 4.267075 6.292135 0.000000 5 N 5.065459 3.587847 6.189474 2.924767 0.000000 6 N 2.560278 5.337045 8.714317 3.123904 4.788629 7 N 5.914212 4.721539 6.555515 2.766857 1.349582 8 N 7.150200 4.927184 6.342664 4.762466 2.187644 9 N 9.344091 12.840969 15.791123 9.545881 11.057148 10 C 3.856887 2.894957 5.669160 1.404046 2.472859 11 C 2.831328 3.111661 6.366114 2.390724 3.833831 12 C 3.663954 2.940264 6.378016 2.405387 1.447555 13 C 5.010558 2.369823 4.135411 2.417574 2.911427 14 C 3.912730 4.123626 6.391430 2.815182 5.020264 15 C 1.747857 4.152804 7.832483 3.021305 4.292372 16 C 5.225614 1.350759 3.588898 3.734199 3.457915 17 C 6.248785 3.613817 3.610015 2.745646 3.667202 18 C 2.535233 6.255715 9.969480 4.394863 5.636278 19 C 6.530722 2.332447 2.343234 4.864353 4.500379 20 C 7.393449 4.108450 2.353380 4.134009 4.664296 21 C 5.955263 3.764394 6.054597 4.184845 1.341047 22 C 1.710769 6.004797 10.142086 5.136411 5.853908 23 C 7.488083 3.588050 1.339054 4.990855 4.991032 24 C 3.975669 7.632570 11.130279 5.191630 6.587571 25 C 7.059990 5.343550 6.604349 4.000127 2.087637 26 C 4.698047 8.718921 12.431873 6.560577 7.721444 27 C 4.971785 8.061338 11.076647 4.909997 6.658200 28 C 6.072286 9.993526 13.538497 7.483731 8.737490 29 C 6.288491 9.423174 12.299645 6.081506 7.809936 30 C 6.759687 10.314157 13.482624 7.281325 8.780584 31 C 8.183851 11.703601 14.743556 8.506633 10.016681 32 H 2.767935 2.363131 6.068017 3.302321 4.103893 33 H 3.263823 3.871491 7.435571 2.594971 2.071393 34 H 3.405999 2.278773 6.338067 3.354070 2.059058 35 H 4.378792 4.975866 6.948445 2.528254 5.184149 36 H 4.782290 3.940475 5.460095 3.101274 5.171016 37 H 3.818714 4.636569 7.077529 3.844761 5.932179 38 H 5.200816 4.589804 6.389211 0.976329 2.428754 39 H 6.456859 4.491452 4.495405 2.325001 3.870306 40 H 6.934687 2.569667 2.608348 5.836875 5.197738 41 H 8.348016 5.192409 2.596693 4.754855 5.464450 42 H 5.867312 3.375108 6.058463 4.858948 2.130550 43 H 2.446528 6.812587 11.100071 6.180536 6.676806 44 H 7.991515 6.349361 7.108701 4.594371 3.128868 45 H 4.427914 8.690342 12.664357 7.056148 7.972158 46 H 4.903301 7.445057 10.156820 3.980267 5.997613 47 H 6.771226 10.849421 14.530044 8.523029 9.646584 48 H 7.112681 9.902564 12.423587 6.236826 8.112141 6 7 8 9 10 6 N 0.000000 7 N 5.059254 0.000000 8 N 6.938650 2.253042 0.000000 9 N 7.608337 10.647141 12.651386 0.000000 10 C 3.225562 2.972368 4.480187 10.376746 0.000000 11 C 2.494062 4.445482 5.925371 10.045903 1.560324 12 C 3.568643 2.424094 3.604522 10.412860 1.545866 13 C 4.667984 3.429322 4.380109 11.822317 1.533842 14 C 3.021487 5.375674 7.004143 10.096016 2.551432 15 C 1.298197 4.868942 6.478708 8.866986 2.553009 16 C 5.521511 4.304596 4.641324 12.920760 2.575409 17 C 5.494031 3.728816 4.706712 12.220581 2.547344 18 C 1.376636 5.956275 7.736509 6.860453 4.434345 19 C 6.851983 5.231861 5.187190 14.219787 3.865061 20 C 6.830163 4.756290 5.243869 13.575910 3.842372 21 C 6.038557 2.197574 1.323452 12.252687 3.585981 22 C 2.314254 6.442989 7.930297 7.766910 4.808516 23 C 7.393219 5.396126 5.447619 14.494762 4.330107 24 C 2.453238 6.667015 8.580326 5.391049 5.544304 25 C 6.369887 1.322742 1.352889 11.684017 4.114556 26 C 3.740729 7.852161 9.659187 4.830066 6.833537 27 C 2.831581 6.462824 8.551458 4.830772 5.604146 28 C 4.875631 8.708261 10.581755 3.508644 7.932987 29 C 4.215750 7.474000 9.577149 3.509242 6.897418 30 C 5.069514 8.542831 10.547819 2.590924 7.964763 31 C 6.463923 9.673672 11.683236 1.162663 9.282440 32 H 3.327976 4.963885 6.085495 10.934624 2.142069 33 H 2.945424 2.722781 4.165240 9.435011 2.159603 34 H 4.055103 3.300459 3.918014 11.097869 2.193807 35 H 2.791754 5.278871 7.148235 9.313454 2.829331 36 H 4.059243 5.508722 6.958959 11.061270 2.767399 37 H 3.254811 6.378438 7.965270 10.137695 3.500023 38 H 3.777425 1.912168 4.030909 9.708771 1.932631 39 H 5.265019 3.585526 4.953547 11.521294 2.708990 40 H 7.585424 6.061490 5.735248 15.057948 4.727811 41 H 7.571529 5.339556 5.837347 13.989110 4.712473 42 H 6.396197 3.226450 2.152753 12.870274 3.991935 43 H 3.358193 7.299568 8.672625 7.736061 5.827418 44 H 7.069184 2.102264 2.149777 11.833705 4.949761 45 H 4.102141 8.268903 9.922314 5.631825 7.125180 46 H 2.453185 5.713873 7.880710 5.650310 4.821068 47 H 5.841532 9.661002 11.461173 3.491485 8.912733 48 H 4.846165 7.607945 9.767171 3.492564 7.224320 11 12 13 14 15 11 C 0.000000 12 C 2.542734 0.000000 13 C 2.525600 2.526737 0.000000 14 C 1.529901 3.901056 3.076219 0.000000 15 C 1.504568 2.898640 3.870632 2.485523 0.000000 16 C 3.167174 3.089913 1.395044 3.841813 4.490723 17 C 3.564630 3.642867 1.396652 3.624101 4.913058 18 C 3.672227 4.437089 5.905282 4.274782 2.218743 19 C 4.445124 4.394007 2.450503 4.860491 5.827975 20 C 4.740494 4.805929 2.441327 4.683142 6.166416 21 C 4.892366 2.530987 3.596167 6.106147 5.424734 22 C 3.911553 4.569945 6.188277 4.753430 2.437083 23 C 5.072366 5.083090 2.796367 5.190121 6.526537 24 C 4.938134 5.558210 7.042953 5.327987 3.582385 25 C 5.630549 3.473513 4.224033 6.556791 6.128677 26 C 6.165288 6.701020 8.338218 6.595962 4.726163 27 C 5.221669 5.803445 7.057458 5.382249 4.122172 28 C 7.357671 7.828079 9.442885 7.673011 5.974015 29 C 6.583604 7.072035 8.328300 6.653263 5.506893 30 C 7.541577 7.994133 9.442889 7.701868 6.304477 31 C 8.915956 9.316024 10.742438 9.008149 7.714712 32 H 1.094103 2.814956 2.630454 2.150419 2.107419 33 H 2.792213 1.093039 3.463902 4.141229 2.564969 34 H 2.765706 1.089874 2.825597 4.235122 3.121448 35 H 2.165577 4.180814 3.548483 1.091089 2.743607 36 H 2.171122 4.238737 2.705595 1.092885 3.440639 37 H 2.163184 4.698076 4.016901 1.092983 2.717472 38 H 3.219111 2.406593 2.733721 3.779990 3.743124 39 H 3.749833 3.881227 2.130431 3.625356 4.938032 40 H 5.158716 5.075047 3.426493 5.642494 6.470114 41 H 5.622203 5.716437 3.426740 5.384939 7.023335 42 H 5.082155 2.870885 3.893444 6.381148 5.613307 43 H 4.946125 5.446920 7.189283 5.794658 3.497320 44 H 6.477446 4.456321 5.026261 7.271449 6.963094 45 H 6.348915 6.880853 8.604828 6.896359 4.854369 46 H 4.571650 5.198737 6.211299 4.630666 3.716515 47 H 8.296025 8.733254 10.427131 8.644638 6.869989 48 H 7.048929 7.501479 8.578348 6.988018 6.138972 16 17 18 19 20 16 C 0.000000 17 C 2.371073 0.000000 18 C 6.640642 6.815237 0.000000 19 C 1.384564 2.782822 7.999623 0.000000 20 C 2.757995 1.390981 8.150172 2.424819 0.000000 21 C 3.717220 4.283006 6.813557 4.475159 4.962342 22 C 6.655255 7.290479 1.372753 8.007152 8.555870 23 C 2.367472 2.385332 8.646276 1.386614 1.385851 24 C 7.915425 7.798012 1.469620 9.266858 9.166964 25 C 4.877536 4.344277 7.223141 5.551182 5.075416 26 C 9.127121 9.156732 2.508826 10.492293 10.521660 27 C 8.116265 7.580609 2.481337 9.419034 8.953359 28 C 10.323232 10.153088 3.777700 11.681316 11.531227 29 C 9.437351 8.750967 3.760388 10.723269 10.113350 30 C 10.467028 9.976099 4.269556 11.791014 11.350812 31 C 11.812396 11.194851 5.697799 13.122194 12.560030 32 H 2.747467 3.844623 4.305829 3.973965 4.812315 33 H 4.127262 4.496058 3.608605 5.459992 5.749920 34 H 2.877057 4.125020 4.778614 4.154819 5.116403 35 H 4.573199 3.839957 4.088863 5.592982 4.994989 36 H 3.384597 2.996295 5.341566 4.165994 3.843963 37 H 4.558045 4.624507 4.292640 5.519988 5.573744 38 H 4.015055 2.911186 4.923119 5.071635 4.228795 39 H 3.351662 1.084112 6.606958 3.866874 2.148081 40 H 2.152518 3.866255 8.651710 1.083487 3.411079 41 H 3.842102 2.165422 8.919106 3.400566 1.084193 42 H 3.631174 4.762303 7.095333 4.312378 5.317038 43 H 7.572231 8.329710 2.219228 8.913212 9.581476 44 H 5.769669 4.900463 7.922529 6.340757 5.540211 45 H 9.249055 9.546515 2.741838 10.616022 10.884996 46 H 7.354269 6.620457 2.669358 8.612570 7.982370 47 H 11.254290 11.183368 4.653225 12.620855 12.559915 48 H 9.777757 8.834684 4.628407 11.009551 10.164454 21 22 23 24 25 21 C 0.000000 22 C 6.869331 0.000000 23 C 5.024212 8.844480 0.000000 24 C 7.803395 2.536573 9.802176 0.000000 25 C 2.089522 7.641597 5.614519 7.909726 0.000000 26 C 8.867048 3.024132 11.102956 1.402849 9.046851 27 C 7.942158 3.773085 9.763830 1.402624 7.691171 28 C 9.899941 4.406462 12.209116 2.424064 9.865123 29 C 9.077743 4.954189 10.999484 2.425014 8.633271 30 C 9.999171 5.212849 12.166779 2.800126 9.680505 31 C 11.223447 6.617262 13.438159 4.228386 10.753959 32 H 4.934423 4.211188 4.837896 5.685985 6.027789 33 H 3.207701 3.807545 6.126435 4.634048 3.866961 34 H 2.646174 4.597469 5.101057 6.040932 4.134770 35 H 6.384160 4.863467 5.741709 4.892049 6.503454 36 H 6.128956 5.777740 4.333381 6.391908 6.566214 37 H 6.989574 4.631176 5.945548 5.352717 7.575717 38 H 3.658724 5.658644 5.125159 5.613877 3.122725 39 H 4.679027 7.273654 3.372380 7.421118 4.295526 40 H 4.980161 8.508340 2.162255 9.982251 6.293158 41 H 5.753211 9.428366 2.144706 9.840347 5.549935 42 H 1.081135 6.945479 5.099388 8.201620 3.149340 43 H 7.606759 1.080798 9.814623 2.945589 8.446302 44 H 3.135208 8.456280 6.212529 8.466515 1.081435 45 H 9.037019 2.727764 11.344255 2.164325 9.444376 46 H 7.318285 4.038064 8.859280 2.146842 6.959570 47 H 10.764360 5.066615 13.199159 3.407311 10.790077 48 H 9.389478 5.896127 11.154412 3.408644 8.716162 26 27 28 29 30 26 C 0.000000 27 C 2.414876 0.000000 28 C 1.384442 2.788795 0.000000 29 C 2.789931 1.385178 2.427806 0.000000 30 C 2.410837 2.409927 1.402534 1.401366 0.000000 31 C 3.715957 3.716138 2.451252 2.451333 1.428261 32 H 6.802517 6.142198 8.071047 7.520679 8.389271 33 H 5.724949 4.932060 6.824831 6.172584 7.021433 34 H 7.075177 6.491829 8.292869 7.799673 8.616999 35 H 6.221262 4.692308 7.163862 5.877980 7.020466 36 H 7.677888 6.369339 8.738994 7.609046 8.712978 37 H 6.498869 5.559969 7.599166 6.809474 7.738513 38 H 6.945570 5.259722 7.800067 6.337987 7.539214 39 H 8.810303 7.024171 9.699226 8.102777 9.388353 40 H 11.148185 10.242988 12.385781 11.574199 12.585445 41 H 11.220459 9.496989 12.157837 10.579805 11.870323 42 H 9.197273 8.501853 10.310880 9.693698 10.540756 43 H 2.916848 4.317299 4.250743 5.316310 5.292117 44 H 9.602719 8.096010 10.308142 8.914843 9.996042 45 H 1.084835 3.404382 2.130583 3.874663 3.387812 46 H 3.393343 1.084072 3.872790 2.146758 3.396442 47 H 2.146419 3.873503 1.084720 3.410360 2.159459 48 H 3.874784 2.147957 3.410496 1.084862 2.158230 31 32 33 34 35 31 C 0.000000 32 H 9.789434 0.000000 33 H 8.338785 3.253112 0.000000 34 H 9.977682 2.607873 1.779428 0.000000 35 H 8.262679 3.059367 4.251017 4.742868 0.000000 36 H 9.992613 2.497852 4.711737 4.530368 1.776211 37 H 9.047956 2.475720 4.845834 4.876205 1.774155 38 H 8.706721 4.031304 2.595161 3.457636 3.481828 39 H 10.538743 4.299531 4.539160 4.588773 3.521591 40 H 13.943088 4.504768 6.133812 4.631345 6.469096 41 H 13.017156 5.788839 6.606677 6.119163 5.550928 42 H 11.811471 4.893755 3.595177 2.545976 6.817353 43 H 6.625587 5.144529 4.647109 5.377687 5.920619 44 H 10.971522 6.959486 4.759398 5.186807 7.097649 45 H 4.579803 6.831021 5.924919 7.092846 6.682047 46 H 4.595110 5.578120 4.445864 5.986253 3.841861 47 H 2.674413 8.947218 7.712690 9.132098 8.181122 48 H 2.674596 8.052148 6.665693 8.324733 6.099176 36 37 38 39 40 36 H 0.000000 37 H 1.772310 0.000000 38 H 3.984171 4.814482 0.000000 39 H 3.135177 4.681444 2.434122 0.000000 40 H 4.977217 6.174576 6.047167 4.950273 0.000000 41 H 4.505641 6.273362 4.781676 2.499210 4.299356 42 H 6.388755 7.163445 4.489072 5.335479 4.595578 43 H 6.814008 5.593188 6.652383 8.334825 9.345808 44 H 7.251068 8.321159 3.647929 4.686059 7.117518 45 H 7.983340 6.704473 7.469471 9.312274 11.182814 46 H 5.544751 4.956948 4.348562 6.006667 9.489523 47 H 9.722088 8.509078 8.830503 10.756538 13.286999 48 H 7.859441 7.228029 6.426566 8.080363 11.918454 41 42 43 44 45 41 H 0.000000 42 H 6.197007 0.000000 43 H 10.473398 7.611910 0.000000 44 H 5.827274 4.166591 9.262470 0.000000 45 H 11.655036 9.244915 2.256421 10.083712 0.000000 46 H 8.479226 7.942123 4.789038 7.339151 4.296894 47 H 13.208349 11.128244 4.699938 11.240473 2.453387 48 H 10.527035 10.094820 6.337946 8.877072 4.959490 46 47 48 46 H 0.000000 47 H 4.957505 0.000000 48 H 2.479880 4.306049 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2763449 0.0626231 0.0596373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4249824856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.001129 -0.000831 0.004308 Rot= 1.000000 -0.000068 -0.000170 -0.000018 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1620 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3495 3069. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74756571 A.U. after 10 cycles NFock= 10 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 -0.000314914 -0.000049183 0.000026932 2 9 0.000100594 -0.000484999 0.000131182 3 9 0.000256650 0.000025810 0.000099544 4 8 -0.000048807 -0.000883783 0.000301604 5 7 -0.000013021 -0.000462411 -0.000186035 6 7 0.000011770 -0.000062025 0.000325648 7 7 -0.000067083 0.000176083 0.000280939 8 7 0.000110563 -0.000116169 -0.000025042 9 7 -0.000350665 -0.000107699 0.000172906 10 6 0.000122953 0.000169076 -0.000236834 11 6 0.000006132 0.000223135 -0.000360403 12 6 0.000326836 0.000252900 -0.000065219 13 6 0.000040231 0.000216358 -0.000171936 14 6 -0.000023454 0.000119417 0.000020714 15 6 0.000467421 -0.000161131 -0.000075853 16 6 -0.000035020 0.000128298 -0.000185649 17 6 0.000152413 -0.000227914 0.000143542 18 6 -0.000154448 0.000158879 -0.000284772 19 6 0.000011046 0.000021630 -0.000108709 20 6 -0.000022266 -0.000087470 0.000167491 21 6 0.000241516 0.000807004 -0.000546805 22 6 0.000054529 -0.000048334 0.000043334 23 6 -0.000336224 -0.000017184 -0.000175182 24 6 0.000111726 0.000038946 -0.000172630 25 6 -0.000566242 -0.000172907 0.000540938 26 6 -0.000164452 0.000142613 -0.000380025 27 6 -0.000157674 -0.000180628 0.000363246 28 6 -0.000329737 0.000048249 -0.000316195 29 6 0.000194835 -0.000126769 0.000521274 30 6 0.000024955 -0.000005536 0.000053560 31 6 0.000661770 0.000199257 -0.000295766 32 1 -0.000267709 -0.000165050 0.000303606 33 1 0.000013560 0.000020917 -0.000119954 34 1 0.000061040 0.000033555 -0.000079529 35 1 -0.000033923 0.000113653 0.000169206 36 1 -0.000140711 0.000051554 -0.000020429 37 1 0.000018224 -0.000046196 0.000029147 38 1 0.000101547 0.000335137 -0.000048727 39 1 0.000185314 0.000083638 0.000084508 40 1 0.000013355 0.000024882 -0.000065076 41 1 -0.000021456 -0.000002513 0.000090891 42 1 -0.000100521 0.000059458 0.000020109 43 1 -0.000051134 0.000008853 -0.000098115 44 1 -0.000039191 0.000007882 0.000071924 45 1 -0.000042306 -0.000055138 0.000083757 46 1 -0.000199517 -0.000063727 0.000066503 47 1 0.000084566 0.000056028 -0.000134116 48 1 0.000106933 0.000003553 0.000040496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883783 RMS 0.000221199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740211 RMS 0.000197583 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= -5.36D-05 DEPred=-8.65D-05 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D-01 3.7373D-01 Trust test= 6.20D-01 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00374 0.00643 0.00697 0.00763 Eigenvalues --- 0.00973 0.01161 0.01271 0.01474 0.01695 Eigenvalues --- 0.01697 0.01697 0.01716 0.01794 0.01830 Eigenvalues --- 0.01985 0.02070 0.02076 0.02138 0.02145 Eigenvalues --- 0.02159 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02241 0.02268 Eigenvalues --- 0.02270 0.02281 0.02299 0.02368 0.02499 Eigenvalues --- 0.02533 0.02572 0.02754 0.03782 0.04709 Eigenvalues --- 0.04839 0.05118 0.05515 0.05615 0.05688 Eigenvalues --- 0.05844 0.06453 0.07406 0.09203 0.12783 Eigenvalues --- 0.13843 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16059 0.16162 0.16972 Eigenvalues --- 0.17149 0.18424 0.19147 0.21495 0.22103 Eigenvalues --- 0.22471 0.22946 0.23281 0.23623 0.23868 Eigenvalues --- 0.24115 0.24341 0.24655 0.24827 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25417 Eigenvalues --- 0.26009 0.27452 0.27619 0.29210 0.29546 Eigenvalues --- 0.29629 0.31053 0.32143 0.33303 0.34402 Eigenvalues --- 0.34445 0.34462 0.34504 0.34719 0.34887 Eigenvalues --- 0.35318 0.35392 0.35407 0.35459 0.35485 Eigenvalues --- 0.35524 0.35609 0.35807 0.35821 0.35873 Eigenvalues --- 0.35966 0.39761 0.41141 0.41680 0.42378 Eigenvalues --- 0.42879 0.42979 0.44727 0.45488 0.45936 Eigenvalues --- 0.46700 0.46769 0.47372 0.47612 0.47671 Eigenvalues --- 0.47924 0.48130 0.48349 0.49560 0.51867 Eigenvalues --- 0.52866 0.53368 0.55511 0.56849 0.59497 Eigenvalues --- 0.61587 0.64680 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.04473033D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46376 0.24171 0.08868 0.20585 Iteration 1 RMS(Cart)= 0.01880342 RMS(Int)= 0.00011200 Iteration 2 RMS(Cart)= 0.00022068 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30297 -0.00008 0.00128 -0.00205 -0.00077 3.30220 R2 3.23289 0.00020 0.00116 -0.00140 -0.00024 3.23265 R3 2.55257 0.00023 0.00117 -0.00149 -0.00032 2.55225 R4 2.53044 -0.00027 -0.00154 0.00202 0.00049 2.53093 R5 2.65326 -0.00037 -0.00137 0.00138 0.00001 2.65327 R6 1.84499 0.00031 -0.00006 0.00020 0.00014 1.84514 R7 2.55034 -0.00021 -0.00009 -0.00045 -0.00054 2.54980 R8 2.73548 0.00044 -0.00067 0.00125 0.00057 2.73605 R9 2.53421 0.00028 0.00093 -0.00093 -0.00000 2.53421 R10 2.45324 -0.00038 -0.00127 0.00152 0.00025 2.45349 R11 2.60146 -0.00045 -0.00047 0.00002 -0.00045 2.60101 R12 2.49962 0.00025 0.00023 -0.00005 0.00018 2.49980 R13 2.50096 -0.00051 -0.00136 0.00120 -0.00016 2.50080 R14 2.55659 -0.00064 -0.00062 0.00028 -0.00035 2.55624 R15 2.19712 -0.00041 -0.00031 0.00028 -0.00003 2.19708 R16 2.94859 -0.00026 0.00097 -0.00260 -0.00163 2.94696 R17 2.92126 0.00030 0.00022 -0.00040 -0.00018 2.92108 R18 2.89854 -0.00028 -0.00022 -0.00011 -0.00033 2.89821 R19 2.89109 -0.00032 -0.00017 -0.00027 -0.00044 2.89066 R20 2.84322 -0.00008 -0.00024 -0.00001 -0.00025 2.84297 R21 2.06756 0.00044 0.00054 -0.00016 0.00039 2.06794 R22 2.06554 0.00000 0.00007 -0.00002 0.00005 2.06560 R23 2.05956 -0.00010 0.00012 -0.00020 -0.00008 2.05948 R24 2.63625 0.00001 -0.00050 0.00075 0.00025 2.63650 R25 2.63929 -0.00039 -0.00015 -0.00029 -0.00045 2.63884 R26 2.06186 -0.00010 -0.00019 0.00022 0.00003 2.06189 R27 2.06525 0.00013 0.00012 -0.00005 0.00008 2.06533 R28 2.06544 0.00006 0.00004 0.00004 0.00008 2.06552 R29 2.61645 0.00005 -0.00024 0.00045 0.00020 2.61665 R30 2.62857 0.00005 -0.00030 0.00049 0.00019 2.62876 R31 2.04867 0.00009 0.00012 -0.00007 0.00005 2.04872 R32 2.59413 0.00009 -0.00018 0.00044 0.00027 2.59440 R33 2.77718 -0.00007 0.00003 -0.00024 -0.00020 2.77698 R34 2.62032 -0.00009 0.00025 -0.00053 -0.00028 2.62004 R35 2.04749 -0.00006 -0.00006 -0.00003 -0.00009 2.04741 R36 2.61888 -0.00014 0.00014 -0.00040 -0.00026 2.61862 R37 2.04883 -0.00008 -0.00000 -0.00014 -0.00015 2.04868 R38 2.04305 0.00003 0.00017 -0.00025 -0.00008 2.04297 R39 2.04241 -0.00011 -0.00010 -0.00006 -0.00016 2.04226 R40 2.65100 -0.00029 -0.00066 0.00060 -0.00006 2.65094 R41 2.65057 -0.00057 -0.00029 -0.00043 -0.00071 2.64986 R42 2.04362 -0.00004 -0.00003 -0.00012 -0.00014 2.04347 R43 2.61622 0.00010 -0.00009 0.00030 0.00022 2.61643 R44 2.05004 0.00010 0.00033 -0.00034 -0.00002 2.05003 R45 2.61761 0.00024 -0.00005 0.00041 0.00036 2.61797 R46 2.04860 0.00013 0.00018 -0.00002 0.00016 2.04876 R47 2.65040 -0.00040 -0.00035 -0.00006 -0.00041 2.64999 R48 2.04982 -0.00000 0.00011 -0.00018 -0.00007 2.04975 R49 2.64820 -0.00026 -0.00033 0.00013 -0.00020 2.64800 R50 2.05009 -0.00003 0.00012 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Maximum Force 0.000740 0.000002 NO RMS Force 0.000198 0.000001 NO Maximum Displacement 0.130796 0.000006 NO RMS Displacement 0.018773 0.000004 NO Predicted change in Energy=-4.041736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744203 -1.707022 2.565017 2 9 0 -3.552017 -1.109317 1.745256 3 9 0 -7.013576 -1.081428 -1.397062 4 8 0 -0.868191 0.262702 -1.277561 5 7 0 -2.114369 2.032950 0.705702 6 7 0 1.547655 -1.024652 0.231564 7 7 0 -1.821513 2.728462 -0.412821 8 7 0 -3.504059 3.723669 0.710076 9 7 0 8.647337 0.960047 -1.648464 10 6 0 -1.551278 -0.218392 -0.149156 11 6 0 -0.885981 -1.569609 0.255214 12 6 0 -1.409866 0.803289 1.002183 13 6 0 -3.031622 -0.455371 -0.472501 14 6 0 -0.799807 -2.524983 -0.936307 15 6 0 0.475905 -1.387851 0.868041 16 6 0 -3.959005 -0.885173 0.477103 17 6 0 -3.519827 -0.249425 -1.764483 18 6 0 2.646318 -0.971207 1.058940 19 6 0 -5.297843 -1.102718 0.198709 20 6 0 -4.855404 -0.454092 -2.095324 21 6 0 -3.120330 2.634838 1.356991 22 6 0 2.395766 -1.308216 2.366032 23 6 0 -5.723203 -0.877950 -1.101610 24 6 0 3.942394 -0.566183 0.497147 25 6 0 -2.683559 3.730719 -0.365352 26 6 0 5.122547 -0.616080 1.253881 27 6 0 4.009350 -0.116708 -0.829421 28 6 0 6.333110 -0.224015 0.708153 29 6 0 5.214877 0.276942 -1.387087 30 6 0 6.385691 0.226245 -0.618869 31 6 0 7.632433 0.630609 -1.186744 32 1 0 -1.531241 -2.012719 1.019939 33 1 0 -0.349958 1.034911 1.135369 34 1 0 -1.810953 0.410699 1.936387 35 1 0 -0.142822 -2.114247 -1.704534 36 1 0 -1.789375 -2.690219 -1.369828 37 1 0 -0.399816 -3.489748 -0.613906 38 1 0 -1.053830 1.219243 -1.340254 39 1 0 -2.818155 0.073703 -2.525139 40 1 0 -5.980457 -1.435250 0.971564 41 1 0 -5.221679 -0.291322 -3.102624 42 1 0 -3.526740 2.257175 2.284872 43 1 0 3.076018 -1.338038 3.205266 44 1 0 -2.712061 4.490132 -1.134647 45 1 0 5.102551 -0.971208 2.278740 46 1 0 3.097982 -0.079697 -1.415452 47 1 0 7.240057 -0.267531 1.301523 48 1 0 5.255943 0.624855 -2.413746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414381 0.000000 3 F 8.733417 4.675183 0.000000 4 O 4.609233 4.268815 6.291798 0.000000 5 N 5.061213 3.608511 6.174398 2.935996 0.000000 6 N 2.560501 5.320252 8.714948 3.125868 4.794179 7 N 5.926545 4.730803 6.514715 2.781469 1.349294 8 N 7.140094 4.942838 6.312344 4.782969 2.188558 9 N 9.344849 12.830582 15.795411 9.548253 11.068312 10 C 3.853828 2.895773 5.669109 1.404050 2.473134 11 C 2.830472 3.088663 6.365199 2.388949 3.832794 12 C 3.658432 2.966316 6.380446 2.404762 1.447858 13 C 5.004997 2.370001 4.135543 2.417474 2.901940 14 C 3.913093 4.095064 6.395863 2.809326 5.019862 15 C 1.747450 4.131736 7.830512 3.022338 4.293921 16 C 5.211045 1.350590 3.589068 3.734915 3.459824 17 C 6.249089 3.613685 3.610195 2.744183 3.645047 18 C 2.535297 6.237744 9.967830 4.396992 5.640379 19 C 6.516972 2.332330 2.343219 4.864726 4.497106 20 C 7.392172 4.108308 2.353471 4.132843 4.641594 21 C 5.936809 3.788905 6.045891 4.200003 1.341046 22 C 1.710643 5.983397 10.136470 5.137798 5.853324 23 C 7.480565 3.587789 1.339312 4.990309 4.976284 24 C 3.975680 7.617018 11.130444 5.194070 6.594192 25 C 7.064393 5.351153 6.555167 4.019307 2.086517 26 C 4.698843 8.702459 12.430990 6.562728 7.725983 27 C 4.971166 8.049131 11.079612 4.912758 6.669151 28 C 6.073149 9.978731 13.538874 7.485900 8.743786 29 C 6.288257 9.412318 12.303672 6.084071 7.821840 30 C 6.760255 10.301983 13.485397 7.283818 8.790318 31 C 8.184617 11.692557 14.747233 8.509067 10.027366 32 H 2.767374 2.329325 6.063431 3.300860 4.099539 33 H 3.280134 3.901649 7.436121 2.585943 2.072159 34 H 3.377683 2.319112 6.356540 3.352635 2.058724 35 H 4.379693 4.953135 6.954747 2.521577 5.186085 36 H 4.782122 3.912788 5.466373 3.094646 5.169311 37 H 3.820005 4.600920 7.082031 3.839361 5.931379 38 H 5.200682 4.602555 6.388653 0.976404 2.443931 39 H 6.463054 4.491589 4.495380 2.322613 3.843475 40 H 6.916213 2.569466 2.608239 5.837539 5.200551 41 H 8.349737 5.192190 2.596942 4.752963 5.436999 42 H 5.833892 3.409559 6.071320 4.872036 2.130457 43 H 2.446105 6.790787 11.092663 6.181819 6.674690 44 H 8.002374 6.352417 7.043733 4.614266 3.127597 45 H 4.429286 8.672094 12.661919 7.058298 7.973916 46 H 4.902305 7.434560 10.161073 3.983312 6.010921 47 H 6.772346 10.833945 14.529654 8.525052 9.651554 48 H 7.112070 9.893676 12.429246 6.239158 8.126204 6 7 8 9 10 6 N 0.000000 7 N 5.084524 0.000000 8 N 6.949485 2.254395 0.000000 9 N 7.607827 10.688822 12.682931 0.000000 10 C 3.224653 2.970941 4.482351 10.375375 0.000000 11 C 2.494017 4.449147 5.922839 10.045263 1.559463 12 C 3.561201 2.424455 3.605494 10.401819 1.545772 13 C 4.667929 3.406570 4.368760 11.823044 1.533665 14 C 3.020843 5.377416 7.004941 10.094609 2.550427 15 C 1.298331 4.884953 6.480178 8.866663 2.551822 16 C 5.513896 4.291759 4.637097 12.916762 2.575645 17 C 5.501323 3.684980 4.680723 12.227681 2.546651 18 C 1.376397 5.984575 7.745366 6.860905 4.432385 19 C 6.846022 5.209298 5.174279 14.217422 3.865203 20 C 6.836600 4.707862 5.210574 13.583942 3.841923 21 C 6.037263 2.197254 1.323366 12.260330 3.587662 22 C 2.314229 6.465464 7.929059 7.768098 4.805522 23 C 7.393528 5.357595 5.420489 14.497921 4.329797 24 C 2.452653 6.701145 8.596384 5.391615 5.542482 25 C 6.393202 1.322836 1.352706 11.735085 4.113912 26 C 3.740577 7.885672 9.671994 4.830314 6.831296 27 C 2.830194 6.501347 8.577288 4.831268 5.603007 28 C 4.875320 8.744803 10.599722 3.508745 7.930863 29 C 4.214582 7.514648 9.607178 3.509520 6.896281 30 C 5.068982 8.582642 10.573799 2.591057 7.963279 31 C 6.463437 9.714784 11.712660 1.162645 9.281053 32 H 3.328274 4.961437 6.074057 10.934402 2.141680 33 H 2.942720 2.725890 4.166371 9.418421 2.159616 34 H 4.030744 3.300139 3.917425 11.069272 2.193780 35 H 2.791667 5.285675 7.156082 9.312429 2.827935 36 H 4.058859 5.502636 6.957306 11.060155 2.767067 37 H 3.253330 6.381833 7.963833 10.135184 3.499090 38 H 3.778015 1.930599 4.059510 9.709522 1.932088 39 H 5.278834 3.535949 4.925376 11.533069 2.708430 40 H 7.575530 6.045646 5.728470 15.052387 4.728042 41 H 7.581455 5.283490 5.797158 14.001075 4.711702 42 H 6.382472 3.226060 2.152000 12.859309 3.994417 43 H 3.358126 7.322075 8.668579 7.738184 5.823884 44 H 7.101025 2.101806 2.148890 11.906361 4.948617 45 H 4.102569 8.299079 9.928560 5.631890 7.122840 46 H 2.451350 5.752604 7.910145 5.650726 4.820618 47 H 5.841360 9.696751 11.476737 3.491391 8.910357 48 H 4.844579 7.649787 9.802986 3.492787 7.223413 11 12 13 14 15 11 C 0.000000 12 C 2.542256 0.000000 13 C 2.524850 2.527649 0.000000 14 C 1.529669 3.899655 3.078864 0.000000 15 C 1.504436 2.893998 3.869020 2.485192 0.000000 16 C 3.156131 3.102374 1.395176 3.829783 4.480396 17 C 3.572003 3.635187 1.396415 3.641778 4.918544 18 C 3.671675 4.427718 5.903422 4.274460 2.218271 19 C 4.436858 4.403953 2.450580 4.852157 5.819405 20 C 4.746128 4.800759 2.441257 4.698912 6.170599 21 C 4.887085 2.531037 3.592256 6.104735 5.417934 22 C 3.910721 4.560852 6.183943 4.753699 2.436428 23 C 5.071300 5.085016 2.796241 5.194215 6.524452 24 C 4.937469 5.547721 7.041974 5.327303 3.581794 25 C 5.631151 3.473081 4.201902 6.558072 6.140296 26 C 6.165141 6.689572 8.336467 6.596598 4.726075 27 C 5.220309 5.793882 7.058142 5.379517 4.120973 28 C 7.357381 7.816360 9.441699 7.673149 5.973854 29 C 6.582354 7.062073 8.329316 6.650595 5.505905 30 C 7.540977 7.983201 9.443082 7.700741 6.304108 31 C 8.915357 9.305074 10.742977 9.006839 7.714416 32 H 1.094308 2.818679 2.627518 2.150420 2.107645 33 H 2.800985 1.093066 3.463742 4.143314 2.573576 34 H 2.757450 1.089832 2.835992 4.230013 3.099333 35 H 2.165532 4.176570 3.551751 1.091103 2.743833 36 H 2.170864 4.239701 2.709782 1.092926 3.440307 37 H 2.163021 4.697032 4.019184 1.093027 2.716804 38 H 3.217358 2.405575 2.732945 3.774510 3.743474 39 H 3.763527 3.867503 2.130448 3.653941 4.949813 40 H 5.146347 5.089430 3.426531 5.627310 6.457366 41 H 5.630930 5.707673 3.426487 5.406951 7.030720 42 H 5.073204 2.870580 3.899507 6.378181 5.595962 43 H 4.945085 5.437096 7.183894 5.795126 3.496525 44 H 6.479718 4.455846 4.999856 7.273781 6.980299 45 H 6.349429 6.869498 8.602335 6.898447 4.854844 46 H 4.569784 5.190888 6.213077 4.626204 3.714955 47 H 8.295942 8.721091 10.425441 8.645426 6.869991 48 H 7.047145 7.492224 8.580155 6.984012 6.137579 16 17 18 19 20 16 C 0.000000 17 C 2.371025 0.000000 18 C 6.631457 6.820120 0.000000 19 C 1.384672 2.782727 7.991682 0.000000 20 C 2.758032 1.391082 8.154300 2.424676 0.000000 21 C 3.723983 4.268743 6.807835 4.478002 4.946761 22 C 6.643051 7.292217 1.372895 7.995695 8.556441 23 C 2.367442 2.385227 8.644395 1.386464 1.385712 24 C 7.907861 7.803849 1.469514 9.260611 9.172498 25 C 4.862401 4.300983 7.248745 5.524016 5.022185 26 C 9.118683 9.161637 2.509149 10.484977 10.526296 27 C 8.111241 7.588180 2.480712 9.415578 8.961038 28 C 10.315917 10.158492 3.778067 11.675219 11.536692 29 C 9.433230 8.758685 3.760110 10.720798 10.121589 30 C 10.461795 9.982885 4.269877 11.787262 11.358036 31 C 11.807939 11.201837 5.698268 13.119297 12.567743 32 H 2.731313 3.849245 4.305608 3.961037 4.815002 33 H 4.140683 4.484053 3.606663 5.470682 5.740518 34 H 2.902226 4.129461 4.748351 4.179516 5.125547 35 H 4.564364 3.858149 4.089332 5.587465 5.011712 36 H 3.372928 3.017896 5.341281 4.158103 3.863567 37 H 4.543340 4.643058 4.291899 5.508986 5.591250 38 H 4.021368 2.901397 4.923951 5.076570 4.221628 39 H 3.351781 1.084137 6.618000 3.866803 2.147950 40 H 2.152520 3.866113 8.639688 1.083441 3.410896 41 H 3.842064 2.165335 8.926715 3.400436 1.084115 42 H 3.650921 4.762391 7.073330 4.333331 5.320002 43 H 7.559068 8.329985 2.219442 8.900354 9.580452 44 H 5.748609 4.848978 7.959288 6.304291 5.473771 45 H 9.239323 9.550603 2.742443 10.607168 10.888558 46 H 7.350620 6.629180 2.668597 8.610573 7.991166 47 H 11.246339 11.188200 4.653649 12.613987 12.564774 48 H 9.775094 8.843080 4.627862 11.008716 10.173734 21 22 23 24 25 21 C 0.000000 22 C 6.855155 0.000000 23 C 5.015909 8.838967 0.000000 24 C 7.801791 2.536810 9.801888 0.000000 25 C 2.087628 7.658385 5.569680 7.944213 0.000000 26 C 8.861384 3.025106 11.101676 1.402817 9.080301 27 C 7.948821 3.772833 9.766073 1.402246 7.733892 28 C 9.897554 4.407577 12.208914 2.424278 9.904174 29 C 9.086547 4.954394 11.002585 2.424956 8.680888 30 C 10.003489 5.213800 12.168714 2.800559 9.726094 31 C 11.229846 6.618455 13.440834 4.228970 10.803012 32 H 4.923271 4.210661 4.833345 5.685636 6.019464 33 H 3.206844 3.813630 6.126572 4.625485 3.868493 34 H 2.645177 4.564619 5.118178 6.010550 4.133035 35 H 6.386885 4.864527 5.747399 4.892126 6.512478 36 H 6.128884 5.777714 4.339501 6.391424 6.560258 37 H 6.985427 4.631888 5.949605 5.351305 7.577097 38 H 3.680960 5.659003 5.124277 5.614806 3.148644 39 H 4.660650 7.281362 3.372148 7.432947 4.249301 40 H 4.989438 8.492454 2.162132 9.972127 6.272488 41 H 5.732908 9.432165 2.144695 9.849575 5.487396 42 H 1.081093 6.913369 5.110941 8.182620 3.147376 43 H 7.589110 1.080715 9.807505 2.946231 8.462525 44 H 3.133219 8.483247 6.155028 8.515330 1.081358 45 H 9.026016 2.729081 11.341623 2.164274 9.472214 46 H 7.329566 4.037572 8.862788 2.146564 7.003441 47 H 10.759389 5.067875 13.198249 3.407461 10.827863 48 H 9.403215 5.896072 11.158933 3.408413 8.768010 26 27 28 29 30 26 C 0.000000 27 C 2.414276 0.000000 28 C 1.384557 2.788460 0.000000 29 C 2.789396 1.385369 2.427228 0.000000 30 C 2.410858 2.410175 1.402315 1.401262 0.000000 31 C 3.716237 3.716570 2.451379 2.451488 1.428411 32 H 6.802810 6.141102 8.071226 7.519736 8.389068 33 H 5.717353 4.918353 6.814015 6.156679 7.007158 34 H 7.042266 6.465584 8.260580 7.773395 8.587685 35 H 6.222607 4.690045 7.164617 5.875670 7.019833 36 H 7.678578 6.367119 8.739275 7.606832 8.712141 37 H 6.499468 5.555591 7.599023 6.805185 7.736390 38 H 6.945904 5.261322 7.800375 6.339307 7.540087 39 H 8.821085 7.037510 9.710225 8.115792 9.400421 40 H 11.136760 10.236129 12.375799 11.568507 12.578221 41 H 11.228874 9.508409 12.167157 10.591869 11.881412 42 H 9.172170 8.492750 10.288780 9.686098 10.526760 43 H 2.918460 4.317575 4.252678 5.317198 5.293858 44 H 9.651919 8.154355 10.365048 8.980593 10.060609 45 H 1.084827 3.403809 2.130567 3.874117 3.387695 46 H 3.392921 1.084156 3.872542 2.146915 3.396642 47 H 2.146533 3.873130 1.084681 3.409755 2.159088 48 H 3.874172 2.148021 3.409857 1.084785 2.157963 31 32 33 34 35 31 C 0.000000 32 H 9.789257 0.000000 33 H 8.323114 3.270597 0.000000 34 H 9.948862 2.605968 1.779263 0.000000 35 H 8.261776 3.059537 4.245604 4.734376 0.000000 36 H 9.991590 2.497324 4.714290 4.532903 1.776206 37 H 9.045580 2.476123 4.851288 4.869167 1.774125 38 H 8.707538 4.030386 2.580334 3.458808 3.474880 39 H 10.550651 4.310091 4.518323 4.586200 3.552171 40 H 13.936888 4.486796 6.150695 4.660812 6.457593 41 H 13.028766 5.794659 6.591900 6.125154 5.574271 42 H 11.799364 4.879966 3.592664 2.544571 6.817301 43 H 6.627688 5.143703 4.653243 5.343278 5.921957 44 H 11.041159 6.951521 4.761413 5.185077 7.109401 45 H 4.579924 6.832021 5.921289 7.058570 6.684830 46 H 4.595442 5.576505 4.431402 5.964306 3.837418 47 H 2.674339 8.947661 7.702745 9.098562 8.182521 48 H 2.674560 8.050643 6.647593 8.301237 6.095271 36 37 38 39 40 36 H 0.000000 37 H 1.772438 0.000000 38 H 3.978165 4.809357 0.000000 39 H 3.167396 4.711620 2.414345 0.000000 40 H 4.962080 6.154529 6.054956 4.950154 0.000000 41 H 4.531888 6.298731 4.770610 2.498731 4.299224 42 H 6.391555 7.155955 4.509338 5.329714 4.623797 43 H 6.814097 5.594403 6.652599 8.340973 9.328376 44 H 7.243211 8.324430 3.672971 4.631368 7.087220 45 H 7.985342 6.707196 7.469686 9.322375 11.169472 46 H 5.541043 4.950305 4.350912 6.021263 9.484377 47 H 9.722971 8.509948 8.830517 10.766959 13.276084 48 H 7.855952 7.221980 6.427979 8.093655 11.914740 41 42 43 44 45 41 H 0.000000 42 H 6.196190 0.000000 43 H 10.475536 7.574239 0.000000 44 H 5.747470 4.164482 9.290009 0.000000 45 H 11.662377 9.213423 2.258285 10.126480 0.000000 46 H 8.491648 7.939793 4.789044 7.397214 4.296527 47 H 13.217108 11.102479 4.702068 11.296678 2.453374 48 H 10.540137 10.093414 6.338637 8.947935 4.958868 46 47 48 46 H 0.000000 47 H 4.957219 0.000000 48 H 2.479875 4.305379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2772642 0.0625771 0.0596104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.0053599518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.001089 -0.002034 0.000177 Rot= 1.000000 -0.000015 0.000091 0.000003 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1327 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3155 594. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74758528 A.U. after 10 cycles NFock= 10 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 -0.000222958 -0.000052183 0.000041570 2 9 0.000248054 0.000124315 0.000257210 3 9 0.000419838 0.000079079 0.000131824 4 8 -0.000081978 0.000362065 0.000176204 5 7 0.000007713 -0.000542864 0.000023051 6 7 -0.000216293 -0.000205285 0.000432317 7 7 -0.000064776 0.000163318 0.000384757 8 7 0.000540884 -0.000652110 -0.000186238 9 7 -0.000331789 -0.000108352 0.000151410 10 6 0.000231199 0.000037997 -0.000164297 11 6 0.000138580 -0.000167249 -0.000136807 12 6 -0.000367095 0.000325383 -0.000103767 13 6 0.000039947 -0.000125097 -0.000092717 14 6 -0.000034910 0.000013239 -0.000105701 15 6 0.000354274 -0.000073487 -0.000239710 16 6 -0.000070014 0.000025177 -0.000257547 17 6 -0.000037359 -0.000012496 0.000003614 18 6 -0.000048531 0.000209049 -0.000044324 19 6 0.000184092 0.000052557 -0.000009591 20 6 0.000119742 -0.000057606 0.000169927 21 6 0.000012914 0.000509712 0.000116874 22 6 0.000163461 -0.000024173 -0.000020852 23 6 -0.000619300 -0.000076653 -0.000281792 24 6 0.000214907 -0.000018109 -0.000009694 25 6 -0.000265590 0.000432716 -0.000326091 26 6 -0.000060036 0.000134374 -0.000312064 27 6 -0.000054698 -0.000012972 -0.000030766 28 6 -0.000373622 -0.000030810 -0.000119280 29 6 0.000040771 -0.000149082 0.000497462 30 6 0.000047132 0.000030158 -0.000087642 31 6 0.000545164 0.000178387 -0.000213527 32 1 0.000036183 -0.000082251 0.000109141 33 1 0.000025423 -0.000112870 -0.000065215 34 1 -0.000222229 -0.000130653 0.000121975 35 1 -0.000049525 0.000101016 0.000184091 36 1 -0.000139421 0.000053754 -0.000032185 37 1 -0.000019917 -0.000032862 0.000028149 38 1 -0.000104867 -0.000110020 -0.000126380 39 1 0.000134141 -0.000011312 0.000087856 40 1 -0.000003693 0.000004285 -0.000046307 41 1 -0.000052834 -0.000010427 0.000049620 42 1 -0.000075957 -0.000040606 0.000060868 43 1 0.000036416 -0.000006372 -0.000084925 44 1 -0.000015728 0.000062847 -0.000014536 45 1 -0.000049047 -0.000054948 0.000100249 46 1 -0.000137339 -0.000061286 0.000088669 47 1 0.000090463 0.000041560 -0.000088716 48 1 0.000088211 0.000021146 -0.000016163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652110 RMS 0.000195781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498767 RMS 0.000138160 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= -1.96D-05 DEPred=-4.04D-05 R= 4.84D-01 Trust test= 4.84D-01 RLast= 8.31D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00334 0.00391 0.00678 0.00710 0.00881 Eigenvalues --- 0.00961 0.01161 0.01268 0.01495 0.01690 Eigenvalues --- 0.01697 0.01697 0.01729 0.01793 0.01826 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02270 0.02282 0.02350 0.02407 0.02505 Eigenvalues --- 0.02554 0.02572 0.02881 0.03844 0.04792 Eigenvalues --- 0.04843 0.05119 0.05508 0.05621 0.05688 Eigenvalues --- 0.05850 0.06664 0.07402 0.09333 0.12801 Eigenvalues --- 0.14524 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16052 0.16156 0.16949 Eigenvalues --- 0.17292 0.18801 0.19032 0.21971 0.22335 Eigenvalues --- 0.22601 0.22937 0.23258 0.23625 0.24015 Eigenvalues --- 0.24045 0.24300 0.24821 0.24851 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25163 0.25381 Eigenvalues --- 0.26282 0.27343 0.27922 0.29298 0.29591 Eigenvalues --- 0.29740 0.31396 0.32347 0.33467 0.34347 Eigenvalues --- 0.34437 0.34452 0.34534 0.34797 0.35033 Eigenvalues --- 0.35347 0.35386 0.35407 0.35451 0.35483 Eigenvalues --- 0.35512 0.35604 0.35800 0.35833 0.35913 Eigenvalues --- 0.35949 0.39771 0.41127 0.41679 0.42391 Eigenvalues --- 0.42947 0.43087 0.44658 0.45575 0.45748 Eigenvalues --- 0.46517 0.46728 0.47292 0.47608 0.47631 Eigenvalues --- 0.48082 0.48130 0.48292 0.49152 0.52140 Eigenvalues --- 0.52933 0.53457 0.55301 0.56993 0.59197 Eigenvalues --- 0.61471 0.64888 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.43037195D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41319 0.35220 0.19882 0.07315 -0.03737 Iteration 1 RMS(Cart)= 0.01738527 RMS(Int)= 0.00005304 Iteration 2 RMS(Cart)= 0.00010434 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30220 0.00004 0.00059 -0.00021 0.00037 3.30258 R2 3.23265 0.00030 0.00018 0.00059 0.00077 3.23342 R3 2.55225 0.00030 0.00022 0.00037 0.00059 2.55284 R4 2.53093 -0.00045 -0.00036 -0.00043 -0.00079 2.53015 R5 2.65327 -0.00004 0.00014 -0.00070 -0.00056 2.65271 R6 1.84514 -0.00008 -0.00003 -0.00001 -0.00004 1.84509 R7 2.54980 0.00016 0.00065 -0.00067 -0.00001 2.54978 R8 2.73605 -0.00013 -0.00032 0.00007 -0.00025 2.73581 R9 2.53421 0.00002 -0.00011 0.00048 0.00037 2.53458 R10 2.45349 -0.00044 -0.00016 -0.00055 -0.00070 2.45279 R11 2.60101 -0.00020 0.00047 -0.00091 -0.00044 2.60057 R12 2.49980 0.00002 -0.00019 0.00034 0.00015 2.49995 R13 2.50080 -0.00021 0.00034 -0.00104 -0.00070 2.50010 R14 2.55624 -0.00026 0.00031 -0.00082 -0.00051 2.55573 R15 2.19708 -0.00038 0.00004 -0.00029 -0.00025 2.19683 R16 2.94696 0.00030 0.00162 -0.00115 0.00047 2.94743 R17 2.92108 -0.00004 0.00044 -0.00043 0.00001 2.92110 R18 2.89821 -0.00035 0.00022 -0.00085 -0.00063 2.89758 R19 2.89066 -0.00016 0.00033 -0.00070 -0.00037 2.89028 R20 2.84297 0.00008 0.00033 -0.00037 -0.00004 2.84293 R21 2.06794 0.00009 -0.00029 0.00068 0.00039 2.06833 R22 2.06560 -0.00001 -0.00009 0.00012 0.00003 2.06562 R23 2.05948 0.00023 -0.00002 0.00032 0.00030 2.05978 R24 2.63650 -0.00030 -0.00020 -0.00020 -0.00040 2.63610 R25 2.63884 -0.00022 0.00039 -0.00074 -0.00035 2.63849 R26 2.06189 -0.00012 -0.00006 -0.00014 -0.00021 2.06168 R27 2.06533 0.00013 -0.00003 0.00025 0.00021 2.06554 R28 2.06552 0.00003 -0.00008 0.00015 0.00007 2.06559 R29 2.61665 -0.00007 -0.00018 0.00007 -0.00011 2.61655 R30 2.62876 0.00001 -0.00015 0.00009 -0.00006 2.62870 R31 2.04872 0.00002 -0.00003 0.00011 0.00008 2.04880 R32 2.59440 -0.00005 -0.00025 0.00021 -0.00004 2.59436 R33 2.77698 0.00002 0.00020 -0.00021 -0.00001 2.77697 R34 2.62004 0.00007 0.00026 -0.00017 0.00010 2.62013 R35 2.04741 -0.00003 0.00008 -0.00016 -0.00008 2.04733 R36 2.61862 -0.00002 0.00023 -0.00024 -0.00001 2.61860 R37 2.04868 -0.00003 0.00013 -0.00020 -0.00007 2.04861 R38 2.04297 0.00009 0.00008 0.00007 0.00015 2.04312 R39 2.04226 -0.00004 0.00015 -0.00027 -0.00012 2.04214 R40 2.65094 -0.00025 0.00009 -0.00057 -0.00048 2.65046 R41 2.64986 -0.00022 0.00069 -0.00114 -0.00045 2.64941 R42 2.04347 0.00006 0.00017 -0.00015 0.00002 2.04349 R43 2.61643 -0.00003 -0.00021 0.00019 -0.00001 2.61642 R44 2.05003 0.00011 0.00001 0.00024 0.00025 2.05028 R45 2.61797 0.00006 -0.00033 0.00045 0.00012 2.61808 R46 2.04876 0.00006 -0.00016 0.00034 0.00018 2.04893 R47 2.64999 -0.00018 0.00041 -0.00079 -0.00038 2.64961 R48 2.04975 0.00003 0.00006 -0.00001 0.00005 2.04981 R49 2.64800 -0.00018 0.00020 -0.00052 -0.00032 2.64768 R50 2.04995 0.00002 0.00013 -0.00009 0.00004 2.04999 R51 2.69931 0.00023 -0.00028 0.00076 0.00047 2.69978 A1 1.56349 -0.00008 0.00028 -0.00064 -0.00035 1.56314 A2 1.87002 0.00007 0.00107 -0.00049 0.00058 1.87060 A3 2.09662 -0.00009 -0.00001 0.00010 0.00009 2.09671 A4 1.91140 -0.00021 -0.00010 -0.00053 -0.00063 1.91077 A5 2.27409 0.00030 0.00015 0.00047 0.00061 2.27470 A6 1.95529 0.00029 0.00046 0.00014 0.00060 1.95589 A7 1.79195 0.00031 0.00148 -0.00098 0.00050 1.79245 A8 1.78958 0.00050 0.00217 -0.00167 0.00050 1.79008 A9 1.87311 0.00003 0.00124 -0.00090 0.00033 1.87344 A10 1.90458 -0.00005 0.00086 -0.00053 0.00033 1.90491 A11 1.93168 0.00008 -0.00035 0.00024 -0.00012 1.93157 A12 1.91827 0.00033 -0.00004 0.00131 0.00127 1.91955 A13 1.90983 -0.00023 -0.00078 -0.00079 -0.00157 1.90826 A14 1.92566 -0.00015 -0.00087 0.00065 -0.00022 1.92545 A15 1.94251 -0.00042 -0.00002 -0.00169 -0.00171 1.94080 A16 1.96832 0.00025 0.00093 -0.00044 0.00049 1.96882 A17 1.85511 0.00011 -0.00041 0.00097 0.00056 1.85567 A18 1.91958 0.00010 0.00017 -0.00022 -0.00005 1.91953 A19 1.90145 0.00005 -0.00046 0.00079 0.00033 1.90178 A20 1.87343 -0.00009 -0.00029 0.00078 0.00049 1.87392 A21 1.94369 0.00011 0.00032 0.00025 0.00056 1.94425 A22 1.89316 -0.00005 -0.00047 0.00064 0.00017 1.89333 A23 1.87800 0.00006 0.00017 0.00003 0.00019 1.87820 A24 1.89602 -0.00011 0.00008 -0.00111 -0.00103 1.89499 A25 1.94626 -0.00009 -0.00024 -0.00016 -0.00040 1.94586 A26 1.90578 0.00008 0.00013 0.00041 0.00054 1.90632 A27 2.14802 -0.00036 -0.00025 0.00007 -0.00018 2.14784 A28 2.10567 0.00020 0.00028 -0.00034 -0.00006 2.10561 A29 2.02949 0.00016 -0.00003 0.00026 0.00023 2.02972 A30 1.92543 -0.00025 -0.00013 -0.00140 -0.00153 1.92390 A31 1.93092 -0.00006 0.00004 -0.00021 -0.00017 1.93075 A32 1.91998 0.00004 -0.00003 0.00043 0.00040 1.92038 A33 1.89950 0.00012 0.00006 0.00030 0.00036 1.89986 A34 1.89610 0.00011 0.00016 0.00036 0.00052 1.89662 A35 1.89114 0.00004 -0.00010 0.00056 0.00047 1.89161 A36 1.98277 -0.00005 -0.00058 0.00054 -0.00004 1.98273 A37 2.10889 0.00025 0.00046 0.00018 0.00064 2.10953 A38 2.19121 -0.00020 0.00007 -0.00063 -0.00056 2.19065 A39 2.08279 -0.00024 -0.00024 -0.00010 -0.00033 2.08245 A40 2.04213 0.00027 0.00009 0.00033 0.00042 2.04255 A41 2.15827 -0.00003 0.00015 -0.00024 -0.00009 2.15818 A42 2.13413 -0.00009 -0.00005 -0.00018 -0.00023 2.13390 A43 2.05650 -0.00011 -0.00029 -0.00065 -0.00094 2.05556 A44 2.09252 0.00021 0.00034 0.00083 0.00117 2.09369 A45 2.00105 -0.00009 -0.00007 -0.00022 -0.00029 2.00076 A46 2.07705 -0.00016 0.00048 -0.00118 -0.00070 2.07635 A47 2.20507 0.00025 -0.00040 0.00140 0.00100 2.20606 A48 2.04849 0.00003 -0.00002 0.00023 0.00021 2.04870 A49 2.11062 0.00002 0.00006 0.00007 0.00014 2.11076 A50 2.12407 -0.00005 -0.00004 -0.00030 -0.00035 2.12372 A51 2.06657 0.00006 0.00004 0.00031 0.00034 2.06691 A52 2.12147 0.00004 0.00015 0.00011 0.00027 2.12174 A53 2.09514 -0.00010 -0.00019 -0.00042 -0.00061 2.09453 A54 1.92770 -0.00013 -0.00126 0.00143 0.00016 1.92787 A55 2.14365 0.00009 0.00011 -0.00001 0.00009 2.14375 A56 2.21178 0.00005 0.00116 -0.00140 -0.00024 2.21154 A57 1.92215 -0.00006 -0.00010 0.00018 0.00008 1.92223 A58 2.10708 0.00011 0.00034 0.00001 0.00035 2.10743 A59 2.25394 -0.00005 -0.00024 -0.00020 -0.00043 2.25350 A60 2.06900 0.00002 0.00011 0.00001 0.00012 2.06912 A61 2.08477 0.00010 -0.00002 0.00037 0.00036 2.08512 A62 2.12942 -0.00013 -0.00009 -0.00038 -0.00047 2.12894 A63 2.12463 0.00020 -0.00067 0.00147 0.00080 2.12543 A64 2.08533 -0.00017 0.00036 -0.00108 -0.00072 2.08461 A65 2.07323 -0.00003 0.00031 -0.00039 -0.00008 2.07315 A66 2.00408 -0.00046 -0.00228 0.00176 -0.00052 2.00356 A67 2.12202 0.00026 0.00098 -0.00053 0.00045 2.12247 A68 2.15707 0.00020 0.00130 -0.00124 0.00007 2.15714 A69 2.10931 0.00003 -0.00019 0.00027 0.00008 2.10939 A70 2.10105 -0.00007 0.00005 -0.00039 -0.00034 2.10071 A71 2.07280 0.00003 0.00014 0.00012 0.00026 2.07305 A72 2.10999 -0.00008 -0.00011 -0.00025 -0.00036 2.10964 A73 2.07393 -0.00012 0.00010 -0.00093 -0.00083 2.07309 A74 2.09926 0.00021 0.00001 0.00118 0.00119 2.10045 A75 2.09058 0.00014 -0.00017 0.00063 0.00046 2.09105 A76 2.09912 0.00007 -0.00012 0.00066 0.00054 2.09966 A77 2.09348 -0.00020 0.00029 -0.00129 -0.00100 2.09247 A78 2.08991 0.00020 -0.00029 0.00111 0.00082 2.09073 A79 2.10023 -0.00001 0.00005 0.00008 0.00013 2.10036 A80 2.09305 -0.00019 0.00024 -0.00119 -0.00095 2.09209 A81 2.09334 -0.00026 0.00044 -0.00138 -0.00093 2.09241 A82 2.09420 0.00008 -0.00025 0.00054 0.00029 2.09449 A83 2.09564 0.00017 -0.00019 0.00084 0.00064 2.09629 A84 3.14123 -0.00000 0.00005 -0.00034 -0.00028 3.14094 A85 3.14114 0.00000 0.00011 -0.00011 0.00000 3.14114 D1 0.00662 0.00000 0.00003 -0.00022 -0.00019 0.00644 D2 3.12281 0.00002 -0.00176 0.00316 0.00140 3.12421 D3 -0.00519 0.00002 0.00049 0.00009 0.00058 -0.00461 D4 3.13085 0.00001 0.00047 -0.00008 0.00038 3.13123 D5 -2.79775 -0.00030 -0.00019 -0.00155 -0.00174 -2.79948 D6 -0.71980 0.00008 0.00096 -0.00080 0.00015 -0.71965 D7 1.40248 -0.00009 0.00021 -0.00019 0.00002 1.40251 D8 3.09997 -0.00003 -0.00048 -0.00032 -0.00080 3.09916 D9 0.00332 -0.00011 -0.00121 -0.00125 -0.00246 0.00086 D10 -0.99328 -0.00001 -0.00437 0.00307 -0.00130 -0.99459 D11 1.09235 -0.00011 -0.00438 0.00226 -0.00212 1.09023 D12 -3.13121 -0.00000 -0.00438 0.00310 -0.00128 -3.13249 D13 2.09276 0.00007 -0.00348 0.00418 0.00071 2.09347 D14 -2.10479 -0.00003 -0.00349 0.00338 -0.00011 -2.10490 D15 -0.04516 0.00007 -0.00349 0.00422 0.00073 -0.04444 D16 -0.00882 0.00012 0.00124 0.00130 0.00253 -0.00629 D17 -3.14021 0.00002 0.00069 -0.00038 0.00031 -3.13990 D18 -3.09945 0.00005 0.00042 0.00026 0.00068 -3.09877 D19 0.05235 -0.00005 -0.00013 -0.00142 -0.00155 0.05081 D20 -0.00604 -0.00003 -0.00055 0.00028 -0.00027 -0.00631 D21 -3.12081 -0.00005 0.00133 -0.00330 -0.00197 -3.12278 D22 0.00193 0.00004 0.00096 -0.00021 0.00075 0.00267 D23 -3.13369 0.00001 0.00012 -0.00004 0.00008 -3.13362 D24 0.00320 0.00007 0.00084 0.00084 0.00168 0.00487 D25 3.14050 0.00002 0.00051 -0.00018 0.00033 3.14083 D26 0.00996 -0.00007 -0.00066 -0.00073 -0.00138 0.00858 D27 3.14085 0.00004 -0.00009 0.00104 0.00095 -3.14138 D28 -0.00827 -0.00000 -0.00014 -0.00009 -0.00023 -0.00850 D29 3.13770 0.00005 0.00020 0.00095 0.00115 3.13885 D30 -0.90763 -0.00006 -0.01150 -0.00086 -0.01236 -0.91999 D31 1.25938 -0.00006 -0.01059 -0.00279 -0.01337 1.24601 D32 -2.97561 0.00004 -0.01069 -0.00147 -0.01216 -2.98777 D33 -2.97675 -0.00019 -0.01323 -0.00042 -0.01365 -2.99040 D34 -0.80974 -0.00019 -0.01232 -0.00235 -0.01467 -0.82440 D35 1.23846 -0.00010 -0.01242 -0.00103 -0.01346 1.22500 D36 1.18928 -0.00007 -0.01164 -0.00155 -0.01319 1.17610 D37 -2.92689 -0.00007 -0.01072 -0.00348 -0.01420 -2.94109 D38 -0.87869 0.00002 -0.01083 -0.00217 -0.01299 -0.89169 D39 1.17626 -0.00022 -0.00829 0.00029 -0.00800 1.16826 D40 -0.90767 -0.00016 -0.00796 0.00006 -0.00790 -0.91557 D41 -3.00881 -0.00013 -0.00802 0.00038 -0.00765 -3.01645 D42 -3.05730 -0.00003 -0.00631 -0.00037 -0.00667 -3.06397 D43 1.14195 0.00003 -0.00597 -0.00060 -0.00657 1.13539 D44 -0.95918 0.00006 -0.00604 -0.00028 -0.00631 -0.96550 D45 -0.94967 -0.00020 -0.00786 -0.00008 -0.00794 -0.95761 D46 -3.03360 -0.00013 -0.00753 -0.00031 -0.00783 -3.04144 D47 1.14845 -0.00011 -0.00759 0.00001 -0.00758 1.14087 D48 -3.09830 0.00014 0.00823 -0.00098 0.00724 -3.09106 D49 0.04752 0.00012 0.00655 0.00179 0.00834 0.05586 D50 1.12420 0.00020 0.00740 0.00047 0.00787 1.13207 D51 -2.01316 0.00018 0.00573 0.00324 0.00897 -2.00419 D52 -0.98847 0.00003 0.00850 -0.00106 0.00744 -0.98104 D53 2.15735 0.00002 0.00682 0.00171 0.00853 2.16588 D54 1.12341 0.00005 0.00227 -0.00081 0.00146 1.12487 D55 -0.97940 0.00010 0.00226 -0.00013 0.00212 -0.97728 D56 -3.06825 0.00006 0.00237 -0.00098 0.00139 -3.06686 D57 -1.07092 -0.00004 0.00095 0.00115 0.00210 -1.06882 D58 3.10946 0.00001 0.00094 0.00183 0.00277 3.11222 D59 1.02061 -0.00004 0.00105 0.00099 0.00204 1.02265 D60 -3.11985 -0.00002 0.00148 -0.00013 0.00135 -3.11850 D61 1.06053 0.00003 0.00146 0.00055 0.00201 1.06254 D62 -1.02832 -0.00001 0.00158 -0.00030 0.00128 -1.02704 D63 1.92845 0.00018 0.00248 -0.00091 0.00157 1.93001 D64 -1.24176 0.00020 0.00045 0.00292 0.00337 -1.23840 D65 -2.17517 -0.00011 0.00327 -0.00362 -0.00035 -2.17552 D66 0.93781 -0.00009 0.00124 0.00021 0.00145 0.93926 D67 -0.10890 -0.00005 0.00264 -0.00233 0.00030 -0.10860 D68 3.00408 -0.00002 0.00061 0.00149 0.00210 3.00618 D69 -0.00108 0.00007 0.00089 0.00001 0.00090 -0.00019 D70 3.14142 -0.00001 -0.00059 0.00119 0.00060 -3.14116 D71 3.13645 0.00009 0.00250 -0.00265 -0.00016 3.13629 D72 -0.00423 0.00001 0.00102 -0.00147 -0.00045 -0.00468 D73 3.14140 -0.00001 0.00025 -0.00106 -0.00080 3.14060 D74 0.00819 0.00001 0.00021 -0.00088 -0.00067 0.00752 D75 0.00376 -0.00002 -0.00131 0.00153 0.00022 0.00398 D76 -3.12945 -0.00000 -0.00135 0.00171 0.00036 -3.12909 D77 -3.13901 -0.00007 -0.00153 0.00154 0.00001 -3.13900 D78 0.00281 -0.00006 -0.00116 0.00114 -0.00001 0.00280 D79 0.00169 0.00001 -0.00009 0.00038 0.00030 0.00199 D80 -3.13967 0.00002 0.00029 -0.00002 0.00027 -3.13939 D81 -0.00085 0.00002 0.00068 -0.00054 0.00014 -0.00071 D82 -3.14072 0.00001 0.00032 -0.00056 -0.00024 -3.14096 D83 3.13219 -0.00000 0.00072 -0.00072 -0.00001 3.13218 D84 -0.00767 -0.00002 0.00036 -0.00075 -0.00039 -0.00806 D85 0.00308 -0.00004 -0.00091 0.00004 -0.00087 0.00221 D86 -3.13236 -0.00003 -0.00089 0.00024 -0.00066 -3.13302 D87 3.13818 -0.00000 -0.00000 -0.00015 -0.00015 3.13803 D88 0.00275 0.00000 0.00002 0.00004 0.00006 0.00281 D89 -3.03197 -0.00001 0.00204 -0.00219 -0.00014 -3.03211 D90 0.10977 -0.00000 0.00219 -0.00217 0.00002 0.10979 D91 0.11636 -0.00005 0.00110 -0.00199 -0.00089 0.11547 D92 -3.02508 -0.00004 0.00125 -0.00197 -0.00073 -3.02581 D93 3.14128 0.00001 0.00030 -0.00016 0.00014 3.14142 D94 0.00153 -0.00001 -0.00062 0.00072 0.00010 0.00163 D95 -0.00055 -0.00000 -0.00007 0.00024 0.00016 -0.00038 D96 -3.14030 -0.00003 -0.00100 0.00112 0.00012 -3.14017 D97 3.14153 -0.00002 -0.00060 0.00025 -0.00035 3.14117 D98 -0.00193 -0.00000 0.00034 -0.00065 -0.00031 -0.00224 D99 -0.00177 -0.00001 -0.00025 0.00027 0.00003 -0.00174 D100 3.13796 0.00001 0.00069 -0.00062 0.00007 3.13803 D101 -3.13620 0.00000 0.00015 0.00007 0.00022 -3.13598 D102 0.01343 0.00001 0.00014 0.00034 0.00048 0.01390 D103 0.00524 0.00000 0.00000 0.00005 0.00006 0.00530 D104 -3.12831 0.00000 -0.00001 0.00032 0.00031 -3.12800 D105 3.13740 -0.00001 -0.00009 -0.00023 -0.00032 3.13708 D106 -0.00218 -0.00001 -0.00010 -0.00024 -0.00034 -0.00252 D107 -0.00405 -0.00000 0.00005 -0.00021 -0.00015 -0.00421 D108 3.13955 -0.00000 0.00004 -0.00022 -0.00018 3.13937 D109 -0.00290 0.00000 -0.00004 0.00013 0.00009 -0.00281 D110 -3.14039 0.00000 -0.00006 0.00016 0.00009 -3.14030 D111 3.13078 -0.00000 -0.00003 -0.00013 -0.00016 3.13062 D112 -0.00671 -0.00000 -0.00005 -0.00011 -0.00016 -0.00687 D113 0.00054 0.00000 -0.00007 0.00018 0.00010 0.00065 D114 -3.13967 0.00000 0.00005 -0.00003 0.00003 -3.13964 D115 3.14009 0.00000 -0.00006 0.00018 0.00013 3.14022 D116 -0.00012 0.00000 0.00007 -0.00002 0.00005 -0.00007 D117 -0.00071 -0.00000 0.00002 -0.00016 -0.00014 -0.00085 D118 -3.14056 -0.00001 -0.00012 -0.00000 -0.00012 -3.14069 D119 3.13680 -0.00000 0.00005 -0.00018 -0.00014 3.13666 D120 -0.00306 -0.00000 -0.00010 -0.00002 -0.00012 -0.00318 D121 0.00188 0.00000 0.00003 0.00001 0.00004 0.00192 D122 -3.14145 0.00000 0.00018 -0.00015 0.00003 -3.14142 D123 -3.14109 0.00000 -0.00009 0.00021 0.00012 -3.14097 D124 -0.00124 0.00000 0.00005 0.00005 0.00011 -0.00113 Item Value Threshold Converged? Maximum Force 0.000499 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.072123 0.000006 NO RMS Displacement 0.017403 0.000004 NO Predicted change in Energy=-1.712047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750881 -1.707845 2.575303 2 9 0 -3.568821 -1.100920 1.743076 3 9 0 -6.997867 -1.092596 -1.435228 4 8 0 -0.859197 0.271112 -1.254688 5 7 0 -2.119703 2.035224 0.719320 6 7 0 1.546224 -1.025881 0.239121 7 7 0 -1.807718 2.734299 -0.391776 8 7 0 -3.503995 3.730310 0.708443 9 7 0 8.635173 0.960628 -1.675835 10 6 0 -1.550946 -0.215557 -0.134348 11 6 0 -0.887299 -1.567727 0.270507 12 6 0 -1.423393 0.802515 1.021805 13 6 0 -3.027249 -0.455625 -0.471990 14 6 0 -0.806588 -2.522925 -0.921284 15 6 0 0.476827 -1.388609 0.879055 16 6 0 -3.963511 -0.883102 0.469609 17 6 0 -3.501951 -0.256327 -1.769834 18 6 0 2.647914 -0.972215 1.062057 19 6 0 -5.298948 -1.104121 0.178199 20 6 0 -4.833593 -0.464970 -2.113662 21 6 0 -3.132708 2.639208 1.358029 22 6 0 2.402238 -1.309670 2.369937 23 6 0 -5.711336 -0.885832 -1.127446 24 6 0 3.941356 -0.567283 0.494169 25 6 0 -2.668097 3.738532 -0.354707 26 6 0 5.125290 -0.616130 1.244566 27 6 0 4.001189 -0.118590 -0.832750 28 6 0 6.332792 -0.223710 0.692367 29 6 0 5.203864 0.275433 -1.396431 30 6 0 6.378864 0.226032 -0.634859 31 6 0 7.622739 0.630925 -1.209239 32 1 0 -1.531670 -2.009239 1.037198 33 1 0 -0.364603 1.030078 1.170148 34 1 0 -1.839001 0.407927 1.948976 35 1 0 -0.149358 -2.112942 -1.689547 36 1 0 -1.797580 -2.683988 -1.353402 37 1 0 -0.409315 -3.489322 -0.600284 38 1 0 -1.046694 1.227333 -1.316386 39 1 0 -2.791983 0.064587 -2.523761 40 1 0 -5.989142 -1.434432 0.945193 41 1 0 -5.189925 -0.307270 -3.125289 42 1 0 -3.554494 2.259989 2.278477 43 1 0 3.085981 -1.339899 3.206235 44 1 0 -2.682979 4.500712 -1.121663 45 1 0 5.110560 -0.971055 2.269723 46 1 0 3.086256 -0.082824 -1.413453 47 1 0 7.243171 -0.266326 1.280577 48 1 0 5.239943 0.622901 -2.423453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440809 0.000000 3 F 8.746770 4.675472 0.000000 4 O 4.601897 4.267449 6.290911 0.000000 5 N 5.069072 3.603252 6.182380 2.932179 0.000000 6 N 2.560350 5.332091 8.706858 3.114435 4.799997 7 N 5.923060 4.729481 6.532347 2.776977 1.349287 8 N 7.152808 4.941199 6.329524 4.776493 2.188538 9 N 9.346390 12.840422 15.769133 9.528687 11.070632 10 C 3.855845 2.894894 5.668371 1.403754 2.473510 11 C 2.831140 3.094661 6.361942 2.389212 3.834255 12 C 3.666433 2.957391 6.379907 2.404814 1.447728 13 C 5.012815 2.369858 4.135138 2.416860 2.906405 14 C 3.913590 4.092779 6.375101 2.814351 5.019221 15 C 1.747648 4.146875 7.830363 3.015376 4.300014 16 C 5.228732 1.350905 3.588817 3.733922 3.461013 17 C 6.250896 3.613634 3.610088 2.743668 3.654819 18 C 2.535706 6.255250 9.964537 4.383263 5.647329 19 C 6.535367 2.332850 2.342990 4.863725 4.500656 20 C 7.397127 4.108347 2.353352 4.132249 4.652092 21 C 5.954905 3.785104 6.055418 4.195595 1.341240 22 C 1.711052 6.007502 10.143390 5.125791 5.861809 23 C 7.493084 3.588388 1.338896 4.989786 4.984270 24 C 3.976322 7.631992 11.120482 5.177520 6.600013 25 C 7.066640 5.350915 6.576794 4.013114 2.086990 26 C 4.700868 8.721875 12.424944 6.545804 7.732754 27 C 4.970419 8.056359 11.058521 4.894206 6.671818 28 C 6.075017 9.995770 13.527309 7.467300 8.749181 29 C 6.287856 9.418645 12.278243 6.064720 7.823548 30 C 6.761599 10.313671 13.465374 7.264692 8.793896 31 C 8.186271 11.703267 14.723576 8.489686 10.030282 32 H 2.768871 2.339507 6.068973 3.302266 4.099330 33 H 3.273375 3.890554 7.435988 2.588528 2.072183 34 H 3.402391 2.304625 6.349670 3.352938 2.058869 35 H 4.377611 4.949729 6.928770 2.525210 5.185767 36 H 4.783538 3.902765 5.438952 3.102084 5.164388 37 H 3.821527 4.601986 7.060484 3.843371 5.931896 38 H 5.195362 4.598064 6.388478 0.976381 2.438880 39 H 6.457078 4.490855 4.495935 2.321392 3.853952 40 H 6.939735 2.570175 2.607831 5.836497 5.202124 41 H 8.351739 5.192190 2.596477 4.752776 5.449272 42 H 5.862428 3.403317 6.073569 4.868625 2.130754 43 H 2.446662 6.817942 11.103527 6.169248 6.683962 44 H 8.000321 6.353718 7.071186 4.607970 3.128119 45 H 4.432047 8.696314 12.663152 7.042901 7.982366 46 H 4.899475 7.435742 10.134577 3.964477 6.011394 47 H 6.775259 10.854015 14.521208 8.506749 9.657927 48 H 7.111372 9.895749 12.396914 6.220070 8.126257 6 7 8 9 10 6 N 0.000000 7 N 5.077984 0.000000 8 N 6.953152 2.253858 0.000000 9 N 7.607002 10.669991 12.677355 0.000000 10 C 3.223130 2.972180 4.482696 10.369022 0.000000 11 C 2.493315 4.448957 5.925207 10.042824 1.559711 12 C 3.574109 2.424399 3.605424 10.415231 1.545779 13 C 4.663424 3.416037 4.375244 11.809619 1.533332 14 C 3.020498 5.377830 7.002497 10.092143 2.548977 15 C 1.297959 4.881858 6.486863 8.865946 2.552431 16 C 5.516402 4.298258 4.642388 12.912363 2.575044 17 C 5.487457 3.703149 4.694159 12.198344 2.546154 18 C 1.376162 5.975327 7.751436 6.861429 4.431065 19 C 6.845890 5.219868 5.184084 14.207757 3.864551 20 C 6.822923 4.728227 5.228047 13.551077 3.841310 21 C 6.047912 2.196920 1.322996 12.268048 3.588710 22 C 2.313800 6.457901 7.940123 7.769943 4.805849 23 C 7.386427 5.374458 5.436139 14.475237 4.329476 24 C 2.451942 6.688587 8.599330 5.392157 5.539325 25 C 6.388487 1.322917 1.352435 11.714353 4.114779 26 C 3.740124 7.872077 9.676959 4.830548 6.828908 27 C 2.828240 6.486667 8.574211 4.832113 5.596729 28 C 4.874437 8.728866 10.601741 3.508846 7.926969 29 C 4.212693 7.497843 9.601744 3.510191 6.889223 30 C 5.068090 8.565665 10.571439 2.591177 7.957851 31 C 6.462723 9.696698 11.708454 1.162515 9.275150 32 H 3.328265 4.961786 6.077875 10.933680 2.142472 33 H 2.957200 2.725172 4.166559 9.439302 2.158871 34 H 4.054523 3.300320 3.917825 11.097435 2.193615 35 H 2.788630 5.284895 7.151750 9.306719 2.825449 36 H 4.057891 5.502969 6.950271 11.055747 2.764068 37 H 3.255346 6.382200 7.963221 10.137142 3.498279 38 H 3.770915 1.924840 4.050081 9.692208 1.932205 39 H 5.257630 3.555489 4.938788 11.493554 2.707018 40 H 7.579393 6.053934 5.736424 15.049143 4.727436 41 H 7.563819 5.306841 5.817380 13.958576 4.711296 42 H 6.401034 3.225903 2.151604 12.880719 3.995530 43 H 3.357562 7.313896 8.681807 7.740838 5.824494 44 H 7.090918 2.102148 2.148692 11.871810 4.949695 45 H 4.102541 8.287087 9.937353 5.632205 7.122218 46 H 2.447868 5.738553 7.904040 5.652267 4.812211 47 H 5.840955 9.680864 11.480506 3.490481 8.907361 48 H 4.842658 7.632512 9.793937 3.492934 7.215205 11 12 13 14 15 11 C 0.000000 12 C 2.543599 0.000000 13 C 2.523382 2.527191 0.000000 14 C 1.529471 3.900589 3.067072 0.000000 15 C 1.504412 2.903832 3.869668 2.484964 0.000000 16 C 3.157757 3.098132 1.394967 3.819655 4.487737 17 C 3.566394 3.637966 1.396231 3.622498 4.912164 18 C 3.671365 4.441490 5.901495 4.274567 2.218218 19 C 4.436902 4.400779 2.450288 4.837682 5.825094 20 C 4.740630 4.802826 2.440912 4.676935 6.165228 21 C 4.891101 2.531451 3.596954 6.103582 5.429685 22 C 3.910915 4.573209 6.187509 4.754018 2.436425 23 C 5.068588 5.084904 2.796252 5.174856 6.524737 24 C 4.936276 5.561949 7.036148 5.326445 3.581295 25 C 5.631919 3.473366 4.211139 6.556834 6.140057 26 C 6.164865 6.704284 8.332839 6.596510 4.726365 27 C 5.216751 5.806368 7.045756 5.376187 4.118781 28 C 7.356226 7.830714 9.435034 7.672092 5.973622 29 C 6.578617 7.074336 8.315062 6.646963 5.503795 30 C 7.538858 7.997005 9.432186 7.698670 6.303415 31 C 8.913162 9.318772 10.730627 9.004623 7.713854 32 H 1.094514 2.813880 2.632132 2.150643 2.108139 33 H 2.798420 1.093082 3.463180 4.146476 2.577360 34 H 2.761558 1.089988 2.831737 4.230149 3.120149 35 H 2.164168 4.180249 3.537145 1.090993 2.741255 36 H 2.170652 4.235249 2.693432 1.093039 3.440175 37 H 2.163163 4.698872 4.009159 1.093064 2.717846 38 H 3.218073 2.406140 2.732755 3.778650 3.739550 39 H 3.755023 3.871513 2.129726 3.633861 4.937211 40 H 5.147987 5.084867 3.426264 5.614929 6.466470 41 H 5.624302 5.711110 3.426247 5.383346 7.022546 42 H 5.079102 2.871418 3.900976 6.376968 5.614464 43 H 4.945439 5.449415 7.189079 5.795520 3.496544 44 H 6.479857 4.456195 5.010576 7.272721 6.976485 45 H 6.350370 6.884431 8.602709 6.899526 4.855902 46 H 4.563968 5.201082 6.196796 4.620667 3.710767 47 H 8.295688 8.736059 10.420598 8.645175 6.870528 48 H 7.042681 7.503473 8.562586 6.979489 6.135144 16 17 18 19 20 16 C 0.000000 17 C 2.370863 0.000000 18 C 6.638514 6.808299 0.000000 19 C 1.384616 2.782586 7.996951 0.000000 20 C 2.757747 1.391050 8.143429 2.424396 0.000000 21 C 3.726418 4.278316 6.822431 4.482979 4.957980 22 C 6.657024 7.287433 1.372874 8.009634 8.554147 23 C 2.367591 2.385440 8.641669 1.386514 1.385706 24 C 7.911211 7.786220 1.469510 9.261277 9.154834 25 C 4.870020 4.319351 7.242812 5.536845 5.045069 26 C 9.125685 9.145783 2.509481 10.489996 10.510942 27 C 8.106606 7.562685 2.479984 9.406691 8.933873 28 C 10.319799 10.138326 3.778261 11.676338 11.516083 29 C 9.426827 8.730030 3.759477 10.709421 10.090251 30 C 10.460150 9.957476 4.270282 11.781412 11.330646 31 C 11.804744 11.174086 5.698923 13.111268 12.537112 32 H 2.739378 3.851511 4.306386 3.968564 4.818234 33 H 4.135595 4.487904 3.618855 5.466857 5.743731 34 H 2.892893 4.127492 4.777428 4.170513 5.121969 35 H 4.552166 3.833190 4.086234 5.569961 4.983748 36 H 3.355266 2.995302 5.341070 4.135379 3.836588 37 H 4.535345 4.624338 4.294864 5.495792 5.568775 38 H 4.018897 2.904333 4.913769 5.074557 4.223760 39 H 3.351246 1.084179 6.597388 3.866695 2.148670 40 H 2.152517 3.865932 8.650205 1.083400 3.410535 41 H 3.841740 2.165435 8.911102 3.399983 1.084080 42 H 3.649427 4.766910 7.099062 4.332612 5.324695 43 H 7.575825 8.326838 2.219143 8.918051 9.580525 44 H 5.758243 4.870345 7.946066 6.320371 5.501563 45 H 9.251319 9.539612 2.742824 10.618382 10.879171 46 H 7.340680 6.600120 2.666704 8.595816 7.959921 47 H 11.252902 11.169725 4.654290 12.618316 12.546257 48 H 9.764292 8.810276 4.627287 10.991788 10.136841 21 22 23 24 25 21 C 0.000000 22 C 6.874098 0.000000 23 C 5.025218 8.845418 0.000000 24 C 7.814744 2.537425 9.793139 0.000000 25 C 2.087544 7.656130 5.589559 7.933820 0.000000 26 C 8.877198 3.026957 11.096470 1.402562 9.069600 27 C 7.955970 3.772602 9.747238 1.402006 7.719152 28 C 9.911362 4.409399 12.198817 2.424106 9.889982 29 C 9.092466 4.954512 10.980095 2.424555 8.662911 30 C 10.013242 5.215432 12.151206 2.800981 9.708947 31 C 11.238492 6.620426 13.420313 4.229643 10.783726 32 H 4.926897 4.212033 4.839146 5.685783 6.022104 33 H 3.207337 3.816978 6.126761 4.642175 3.868720 34 H 2.646037 4.595155 5.112061 6.039869 4.133677 35 H 6.385219 4.861615 5.723404 4.887905 6.508885 36 H 6.121343 5.778449 4.312993 6.389785 6.557740 37 H 6.986468 4.634429 5.930218 5.353922 7.576561 38 H 3.673873 5.649822 5.124456 5.601731 3.140047 39 H 4.670445 7.267516 3.372775 7.405742 4.268256 40 H 4.992413 8.512386 2.161937 9.978485 6.283203 41 H 5.745782 9.425670 2.144290 9.825903 5.514005 42 H 1.081173 6.945033 5.113557 8.207618 3.147292 43 H 7.610602 1.080654 9.817319 2.946846 8.460507 44 H 3.133102 8.474151 6.179469 8.495722 1.081370 45 H 9.045256 2.731247 11.342903 2.163946 9.464426 46 H 7.332536 4.035725 8.838793 2.145907 6.988297 47 H 10.775296 5.070494 13.190967 3.407491 10.814171 48 H 9.405657 5.896099 11.130427 3.408134 8.747798 26 27 28 29 30 26 C 0.000000 27 C 2.413792 0.000000 28 C 1.384550 2.788083 0.000000 29 C 2.788535 1.385430 2.426252 0.000000 30 C 2.411000 2.410656 1.402113 1.401091 0.000000 31 C 3.716659 3.717410 2.451626 2.452013 1.428662 32 H 6.804327 6.138712 8.071975 7.517293 8.388608 33 H 5.731881 4.938743 6.830472 6.177754 7.027011 34 H 7.074336 6.490227 8.291937 7.798157 8.616414 35 H 6.218631 4.683864 7.159677 5.869177 7.014331 36 H 7.677995 6.362238 8.737339 7.601332 8.708545 37 H 6.503119 5.555936 7.602051 6.805514 7.738503 38 H 6.931826 5.246574 7.784435 6.323132 7.523695 39 H 8.794707 7.002875 9.679262 8.077680 9.364745 40 H 11.148535 10.232265 12.383854 11.562450 12.578604 41 H 11.206903 9.474593 12.138966 10.552694 11.845823 42 H 9.202156 8.510330 10.317118 9.703209 10.549697 43 H 2.920748 4.317708 4.255254 5.317825 5.296151 44 H 9.630689 8.130161 10.339003 8.951579 10.031293 45 H 1.084959 3.403343 2.130828 3.873387 3.387951 46 H 3.392217 1.084250 3.872250 2.147767 3.397479 47 H 2.146877 3.872780 1.084711 3.408614 2.158318 48 H 3.873332 2.148174 3.408725 1.084808 2.157247 31 32 33 34 35 31 C 0.000000 32 H 9.788776 0.000000 33 H 8.343766 3.258399 0.000000 34 H 9.977402 2.601631 1.779745 0.000000 35 H 8.256209 3.058868 4.254733 4.737987 0.000000 36 H 9.987584 2.498192 4.713386 4.524086 1.776436 37 H 9.047716 2.476222 4.854009 4.871476 1.774400 38 H 8.690583 4.031123 2.585925 3.458578 3.478778 39 H 10.512618 4.309242 4.524302 4.586004 3.524345 40 H 13.935228 4.495323 6.144905 4.650327 6.442462 41 H 12.989065 5.797053 6.597197 6.122775 5.543386 42 H 11.821529 4.884557 3.593951 2.545903 6.816354 43 H 6.630439 5.145429 4.654994 5.375038 5.918926 44 H 11.008666 6.954542 4.761572 5.185751 7.105078 45 H 4.580454 6.834922 5.932201 7.092310 6.681801 46 H 4.596826 5.571535 4.452187 5.983722 3.829727 47 H 2.673633 8.949571 7.718231 9.131660 8.178087 48 H 2.674341 8.047297 6.670134 8.323208 6.088351 36 37 38 39 40 36 H 0.000000 37 H 1.772859 0.000000 38 H 3.982918 4.813096 0.000000 39 H 3.148530 4.691177 2.419869 0.000000 40 H 4.941065 6.143740 6.052068 4.950003 0.000000 41 H 4.505150 6.273383 4.774254 2.500048 4.298613 42 H 6.381238 7.157793 4.503163 5.335044 4.621029 43 H 6.815133 5.597026 6.642573 8.328018 9.353027 44 H 7.242758 8.323582 3.664745 4.653704 7.101306 45 H 7.986462 6.711753 7.456867 9.300550 11.188051 46 H 5.533672 4.948181 4.336728 5.983996 9.473802 47 H 9.722043 8.513865 8.814595 10.737170 13.288005 48 H 7.849029 7.221387 6.411921 8.051932 11.902636 41 42 43 44 45 41 H 0.000000 42 H 6.202108 0.000000 43 H 10.471158 7.610246 0.000000 44 H 5.780656 4.164292 9.280319 0.000000 45 H 11.646749 9.247858 2.260978 10.108461 0.000000 46 H 8.454344 7.951018 4.787667 7.374145 4.295643 47 H 13.190725 11.134076 4.705630 11.270486 2.454198 48 H 10.494757 10.105954 6.339205 8.916544 4.958159 46 47 48 46 H 0.000000 47 H 4.956956 0.000000 48 H 2.481232 4.303892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757380 0.0626286 0.0596996 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.8114707757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.001301 0.000366 -0.001964 Rot= 1.000000 -0.000068 0.000003 -0.000057 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1469 422. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3503 3074. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74760211 A.U. after 9 cycles NFock= 9 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 -0.000054727 0.000001295 -0.000016241 2 9 0.000056535 -0.000007531 0.000066571 3 9 0.000138861 0.000034678 0.000045957 4 8 0.000010881 0.000027563 0.000053265 5 7 -0.000000010 -0.000180934 0.000097274 6 7 -0.000100113 -0.000096302 0.000146708 7 7 -0.000242066 0.000102442 0.000028308 8 7 0.000328180 -0.000281453 -0.000080525 9 7 -0.000082050 -0.000025155 0.000029389 10 6 0.000060593 0.000087368 -0.000081847 11 6 0.000013257 -0.000081495 -0.000013722 12 6 0.000019919 0.000070340 0.000068250 13 6 -0.000044580 0.000000755 0.000012698 14 6 -0.000013520 -0.000091925 -0.000083973 15 6 0.000015879 0.000089559 -0.000053959 16 6 -0.000055053 -0.000001131 -0.000054268 17 6 -0.000055887 0.000023432 -0.000047417 18 6 -0.000027593 0.000031073 0.000049491 19 6 0.000099187 0.000022891 0.000051033 20 6 0.000043292 -0.000016106 0.000049467 21 6 -0.000099380 -0.000039456 0.000201445 22 6 0.000090771 0.000003125 -0.000011003 23 6 -0.000202578 -0.000038120 -0.000119693 24 6 0.000089764 -0.000034984 0.000054449 25 6 0.000010224 0.000345691 -0.000254652 26 6 0.000036236 0.000044806 -0.000052922 27 6 0.000022625 0.000046341 -0.000161459 28 6 -0.000124808 -0.000046181 0.000057214 29 6 -0.000040491 -0.000044772 0.000116735 30 6 0.000017475 0.000028958 -0.000089601 31 6 0.000097495 0.000034356 -0.000024081 32 1 -0.000006228 -0.000012022 0.000031480 33 1 0.000014288 -0.000009377 0.000003267 34 1 -0.000037164 -0.000027806 -0.000007582 35 1 -0.000002086 0.000025643 0.000036945 36 1 0.000016883 -0.000009602 -0.000002035 37 1 -0.000003695 -0.000000275 -0.000013708 38 1 -0.000024454 0.000035056 -0.000074607 39 1 0.000035733 0.000016315 0.000035875 40 1 -0.000013278 -0.000004307 -0.000006074 41 1 -0.000021752 0.000000290 -0.000003758 42 1 -0.000022477 -0.000032219 0.000027221 43 1 0.000037660 -0.000012758 -0.000011820 44 1 0.000002844 0.000020838 -0.000030430 45 1 -0.000008792 -0.000008947 0.000033817 46 1 -0.000010900 -0.000007040 0.000027897 47 1 0.000025153 0.000003230 -0.000000623 48 1 0.000009947 0.000013853 -0.000028755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345691 RMS 0.000080083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346700 RMS 0.000051699 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= -1.68D-05 DEPred=-1.71D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 4.2426D-01 1.5390D-01 Trust test= 9.83D-01 RLast= 5.13D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00360 0.00411 0.00680 0.00702 0.00846 Eigenvalues --- 0.00989 0.01156 0.01275 0.01493 0.01691 Eigenvalues --- 0.01697 0.01698 0.01717 0.01794 0.01813 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02170 0.02180 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02361 0.02462 0.02507 Eigenvalues --- 0.02562 0.02578 0.02875 0.03861 0.04777 Eigenvalues --- 0.04890 0.05190 0.05532 0.05616 0.05686 Eigenvalues --- 0.05844 0.06671 0.07482 0.09241 0.12785 Eigenvalues --- 0.14043 0.15943 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16032 0.16183 0.16862 Eigenvalues --- 0.17349 0.18947 0.19181 0.21815 0.22220 Eigenvalues --- 0.22500 0.22899 0.23303 0.23619 0.23750 Eigenvalues --- 0.24195 0.24511 0.24581 0.24834 0.24974 Eigenvalues --- 0.24999 0.25000 0.25000 0.25104 0.25482 Eigenvalues --- 0.26195 0.27509 0.28912 0.29301 0.29403 Eigenvalues --- 0.30112 0.31439 0.32520 0.33237 0.34344 Eigenvalues --- 0.34441 0.34456 0.34513 0.34750 0.34951 Eigenvalues --- 0.35309 0.35395 0.35408 0.35460 0.35484 Eigenvalues --- 0.35516 0.35606 0.35812 0.35822 0.35906 Eigenvalues --- 0.36020 0.39644 0.41056 0.41676 0.42379 Eigenvalues --- 0.42903 0.43003 0.44590 0.45400 0.46048 Eigenvalues --- 0.46691 0.46724 0.47338 0.47528 0.47636 Eigenvalues --- 0.47886 0.48130 0.48370 0.49301 0.51961 Eigenvalues --- 0.52864 0.53407 0.55387 0.56846 0.60243 Eigenvalues --- 0.62188 0.64749 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.23730120D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96765 0.14510 -0.00364 -0.09733 -0.02277 RFO-DIIS coefs: 0.01099 Iteration 1 RMS(Cart)= 0.00548197 RMS(Int)= 0.00000455 Iteration 2 RMS(Cart)= 0.00000976 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 3.30258 0.00002 -0.00017 0.00025 0.00008 3.30266 R2 3.23342 0.00010 -0.00008 0.00051 0.00042 3.23384 R3 2.55284 0.00008 -0.00008 0.00032 0.00024 2.55308 R4 2.53015 -0.00015 0.00013 -0.00050 -0.00037 2.52978 R5 2.65271 0.00003 -0.00003 -0.00004 -0.00007 2.65264 R6 1.84509 0.00004 -0.00001 0.00007 0.00006 1.84515 R7 2.54978 0.00023 -0.00020 0.00051 0.00031 2.55009 R8 2.73581 -0.00003 0.00006 -0.00017 -0.00011 2.73569 R9 2.53458 -0.00005 0.00003 -0.00001 0.00002 2.53459 R10 2.45279 -0.00014 0.00007 -0.00040 -0.00034 2.45245 R11 2.60057 0.00001 -0.00012 -0.00002 -0.00013 2.60044 R12 2.49995 -0.00005 0.00005 -0.00006 -0.00002 2.49993 R13 2.50010 0.00003 -0.00009 -0.00006 -0.00015 2.49995 R14 2.55573 -0.00002 -0.00006 -0.00013 -0.00019 2.55554 R15 2.19683 -0.00009 -0.00000 -0.00012 -0.00012 2.19671 R16 2.94743 0.00014 -0.00049 0.00091 0.00042 2.94784 R17 2.92110 -0.00000 -0.00017 0.00011 -0.00006 2.92104 R18 2.89758 0.00001 -0.00003 -0.00012 -0.00015 2.89743 R19 2.89028 0.00009 -0.00007 0.00022 0.00015 2.89044 R20 2.84293 0.00003 -0.00010 0.00015 0.00005 2.84297 R21 2.06833 0.00003 0.00006 0.00014 0.00020 2.06853 R22 2.06562 0.00001 0.00003 0.00002 0.00005 2.06567 R23 2.05978 0.00002 0.00001 0.00011 0.00012 2.05990 R24 2.63610 -0.00003 0.00007 -0.00021 -0.00015 2.63596 R25 2.63849 -0.00000 -0.00010 -0.00003 -0.00013 2.63837 R26 2.06168 -0.00002 0.00003 -0.00012 -0.00009 2.06159 R27 2.06554 -0.00001 -0.00000 0.00002 0.00002 2.06556 R28 2.06559 -0.00000 0.00002 -0.00000 0.00001 2.06561 R29 2.61655 -0.00005 0.00005 -0.00015 -0.00009 2.61645 R30 2.62870 -0.00000 0.00004 -0.00004 0.00000 2.62871 R31 2.04880 0.00000 0.00000 0.00003 0.00003 2.04883 R32 2.59436 -0.00005 0.00007 -0.00014 -0.00006 2.59429 R33 2.77697 0.00004 -0.00006 0.00013 0.00007 2.77704 R34 2.62013 0.00006 -0.00008 0.00019 0.00011 2.62025 R35 2.04733 0.00001 -0.00002 0.00001 -0.00001 2.04732 R36 2.61860 0.00000 -0.00006 0.00005 -0.00002 2.61859 R37 2.04861 0.00001 -0.00004 0.00003 -0.00000 2.04861 R38 2.04312 0.00004 -0.00003 0.00016 0.00013 2.04325 R39 2.04214 0.00002 -0.00004 0.00004 -0.00000 2.04214 R40 2.65046 -0.00004 -0.00001 -0.00019 -0.00020 2.65026 R41 2.64941 0.00008 -0.00018 0.00016 -0.00002 2.64939 R42 2.04349 0.00004 -0.00005 0.00014 0.00009 2.04358 R43 2.61642 -0.00007 0.00006 -0.00018 -0.00012 2.61630 R44 2.05028 0.00004 -0.00001 0.00016 0.00015 2.05042 R45 2.61808 -0.00005 0.00009 -0.00012 -0.00003 2.61805 R46 2.04893 -0.00001 0.00004 0.00000 0.00004 2.04897 R47 2.64961 0.00005 -0.00010 0.00007 -0.00003 2.64958 R48 2.04981 0.00002 -0.00002 0.00008 0.00006 2.04987 R49 2.64768 -0.00002 -0.00004 -0.00008 -0.00012 2.64756 R50 2.04999 0.00003 -0.00004 0.00011 0.00007 2.05006 R51 2.69978 0.00001 0.00006 0.00010 0.00016 2.69994 A1 1.56314 0.00003 -0.00007 0.00012 0.00005 1.56318 A2 1.87060 0.00009 -0.00039 0.00090 0.00051 1.87111 A3 2.09671 0.00009 -0.00009 0.00036 0.00027 2.09697 A4 1.91077 -0.00006 0.00010 -0.00037 -0.00027 1.91050 A5 2.27470 -0.00003 -0.00002 0.00006 0.00004 2.27474 A6 1.95589 0.00010 -0.00016 0.00056 0.00040 1.95630 A7 1.79245 0.00021 -0.00050 0.00128 0.00078 1.79323 A8 1.79008 0.00035 -0.00066 0.00181 0.00115 1.79123 A9 1.87344 0.00005 -0.00034 0.00094 0.00060 1.87404 A10 1.90491 0.00001 -0.00032 0.00052 0.00020 1.90511 A11 1.93157 0.00001 0.00012 0.00016 0.00028 1.93184 A12 1.91955 -0.00003 -0.00008 -0.00000 -0.00008 1.91947 A13 1.90826 -0.00001 0.00037 -0.00093 -0.00055 1.90770 A14 1.92545 -0.00002 0.00023 -0.00064 -0.00041 1.92504 A15 1.94080 0.00004 0.00010 -0.00013 -0.00003 1.94077 A16 1.96882 -0.00003 -0.00036 0.00030 -0.00006 1.96876 A17 1.85567 -0.00001 0.00011 -0.00015 -0.00005 1.85562 A18 1.91953 0.00001 -0.00006 0.00025 0.00019 1.91972 A19 1.90178 0.00000 0.00016 0.00010 0.00026 1.90204 A20 1.87392 -0.00002 0.00007 -0.00039 -0.00032 1.87360 A21 1.94425 0.00003 -0.00021 0.00035 0.00014 1.94439 A22 1.89333 0.00001 0.00007 0.00022 0.00029 1.89361 A23 1.87820 -0.00002 0.00007 -0.00015 -0.00008 1.87812 A24 1.89499 -0.00002 -0.00002 -0.00032 -0.00034 1.89465 A25 1.94586 -0.00002 0.00013 -0.00038 -0.00024 1.94561 A26 1.90632 0.00002 -0.00005 0.00030 0.00026 1.90657 A27 2.14784 -0.00010 0.00005 -0.00042 -0.00037 2.14747 A28 2.10561 0.00006 -0.00005 0.00026 0.00021 2.10582 A29 2.02972 0.00003 -0.00000 0.00016 0.00016 2.02988 A30 1.92390 -0.00007 0.00010 -0.00085 -0.00075 1.92315 A31 1.93075 0.00003 0.00000 0.00014 0.00015 1.93090 A32 1.92038 0.00002 -0.00001 0.00023 0.00022 1.92060 A33 1.89986 0.00002 -0.00003 0.00019 0.00016 1.90001 A34 1.89662 0.00002 -0.00008 0.00021 0.00013 1.89676 A35 1.89161 -0.00002 0.00001 0.00010 0.00011 1.89172 A36 1.98273 -0.00007 0.00017 -0.00039 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2.14375 0.00008 -0.00003 0.00033 0.00030 2.14405 A56 2.21154 0.00009 -0.00032 0.00052 0.00020 2.21174 A57 1.92223 -0.00006 0.00003 -0.00018 -0.00015 1.92209 A58 2.10743 0.00006 -0.00011 0.00042 0.00031 2.10774 A59 2.25350 -0.00000 0.00008 -0.00024 -0.00016 2.25335 A60 2.06912 0.00000 -0.00003 0.00005 0.00002 2.06913 A61 2.08512 0.00002 -0.00001 0.00017 0.00016 2.08528 A62 2.12894 -0.00003 0.00004 -0.00022 -0.00018 2.12877 A63 2.12543 -0.00001 0.00016 0.00005 0.00021 2.12564 A64 2.08461 -0.00001 -0.00008 -0.00016 -0.00024 2.08437 A65 2.07315 0.00002 -0.00008 0.00011 0.00003 2.07317 A66 2.00356 -0.00032 0.00072 -0.00188 -0.00116 2.00240 A67 2.12247 0.00015 -0.00032 0.00090 0.00058 2.12305 A68 2.15714 0.00017 -0.00040 0.00098 0.00058 2.15772 A69 2.10939 -0.00001 0.00005 -0.00006 -0.00001 2.10938 A70 2.10071 -0.00000 -0.00000 -0.00010 -0.00010 2.10061 A71 2.07305 0.00001 -0.00005 0.00016 0.00011 2.07317 A72 2.10964 -0.00003 0.00004 -0.00023 -0.00019 2.10945 A73 2.07309 -0.00002 0.00000 -0.00032 -0.00032 2.07278 A74 2.10045 0.00005 -0.00004 0.00055 0.00050 2.10096 A75 2.09105 0.00002 0.00003 0.00017 0.00020 2.09125 A76 2.09966 0.00000 0.00001 0.00016 0.00017 2.09983 A77 2.09247 -0.00003 -0.00004 -0.00033 -0.00037 2.09210 A78 2.09073 0.00002 0.00005 0.00026 0.00032 2.09105 A79 2.10036 -0.00000 -0.00002 0.00005 0.00003 2.10039 A80 2.09209 -0.00002 -0.00003 -0.00031 -0.00035 2.09175 A81 2.09241 -0.00002 -0.00009 -0.00026 -0.00035 2.09206 A82 2.09449 0.00000 0.00006 0.00004 0.00010 2.09459 A83 2.09629 0.00002 0.00003 0.00021 0.00025 2.09653 A84 3.14094 0.00001 0.00003 0.00063 0.00066 3.14160 A85 3.14114 0.00001 -0.00001 0.00028 0.00026 3.14140 D1 0.00644 0.00000 0.00000 0.00005 0.00006 0.00649 D2 3.12421 -0.00001 0.00046 -0.00059 -0.00013 3.12408 D3 -0.00461 0.00000 -0.00019 0.00046 0.00028 -0.00434 D4 3.13123 0.00001 -0.00016 0.00066 0.00050 3.13173 D5 -2.79948 -0.00002 0.00009 -0.00231 -0.00222 -2.80170 D6 -0.71965 -0.00003 -0.00037 -0.00149 -0.00186 -0.72152 D7 1.40251 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-0.00020 0.00010 -0.00009 3.14074 D26 0.00858 0.00001 0.00028 -0.00015 0.00013 0.00871 D27 -3.14138 -0.00000 -0.00001 0.00005 0.00004 -3.14134 D28 -0.00850 0.00001 0.00010 0.00026 0.00036 -0.00814 D29 3.13885 -0.00001 -0.00013 -0.00011 -0.00024 3.13861 D30 -0.91999 0.00001 0.00441 0.00039 0.00480 -0.91518 D31 1.24601 0.00004 0.00414 0.00084 0.00499 1.25100 D32 -2.98777 -0.00001 0.00410 0.00043 0.00453 -2.98324 D33 -2.99040 -0.00001 0.00504 -0.00078 0.00426 -2.98614 D34 -0.82440 0.00002 0.00477 -0.00033 0.00444 -0.81996 D35 1.22500 -0.00003 0.00472 -0.00074 0.00399 1.22899 D36 1.17610 0.00004 0.00456 0.00061 0.00517 1.18127 D37 -2.94109 0.00007 0.00429 0.00106 0.00535 -2.93574 D38 -0.89169 0.00002 0.00425 0.00065 0.00490 -0.88679 D39 1.16826 0.00001 0.00023 -0.00010 0.00013 1.16839 D40 -0.91557 -0.00001 0.00029 -0.00038 -0.00009 -0.91566 D41 -3.01645 -0.00001 0.00027 -0.00031 -0.00004 -3.01649 D42 -3.06397 0.00005 -0.00041 0.00134 0.00093 -3.06304 D43 1.13539 0.00003 -0.00036 0.00106 0.00071 1.13609 D44 -0.96550 0.00003 -0.00037 0.00113 0.00076 -0.96474 D45 -0.95761 -0.00000 0.00015 -0.00022 -0.00008 -0.95768 D46 -3.04144 -0.00002 0.00020 -0.00050 -0.00030 -3.04174 D47 1.14087 -0.00002 0.00019 -0.00044 -0.00025 1.14062 D48 -3.09106 0.00001 -0.00095 0.00036 -0.00059 -3.09164 D49 0.05586 0.00000 -0.00068 0.00014 -0.00054 0.05533 D50 1.13207 -0.00005 -0.00084 -0.00031 -0.00114 1.13092 D51 -2.00419 -0.00005 -0.00056 -0.00054 -0.00109 -2.00529 D52 -0.98104 0.00002 -0.00113 0.00070 -0.00043 -0.98147 D53 2.16588 0.00001 -0.00085 0.00047 -0.00038 2.16551 D54 1.12487 -0.00000 -0.00081 0.00103 0.00022 1.12509 D55 -0.97728 0.00000 -0.00084 0.00126 0.00042 -0.97685 D56 -3.06686 -0.00001 -0.00085 0.00090 0.00005 -3.06680 D57 -1.06882 -0.00000 -0.00038 0.00056 0.00018 -1.06864 D58 3.11222 0.00000 -0.00041 0.00079 0.00038 3.11260 D59 1.02265 -0.00001 -0.00041 0.00042 0.00001 1.02266 D60 -3.11850 0.00001 -0.00053 0.00083 0.00031 -3.11819 D61 1.06254 0.00001 -0.00055 0.00106 0.00051 1.06305 D62 -1.02704 -0.00000 -0.00056 0.00070 0.00014 -1.02690 D63 1.93001 -0.00003 -0.00081 -0.00082 -0.00163 1.92838 D64 -1.23840 -0.00005 -0.00029 -0.00155 -0.00184 -1.24024 D65 -2.17552 0.00000 -0.00098 -0.00059 -0.00157 -2.17709 D66 0.93926 -0.00001 -0.00047 -0.00132 -0.00179 0.93747 D67 -0.10860 0.00001 -0.00078 -0.00056 -0.00134 -0.10993 D68 3.00618 -0.00001 -0.00026 -0.00129 -0.00155 3.00463 D69 -0.00019 -0.00000 -0.00014 0.00017 0.00003 -0.00016 D70 -3.14116 -0.00000 0.00009 -0.00007 0.00002 -3.14114 D71 3.13629 0.00000 -0.00041 0.00039 -0.00002 3.13627 D72 -0.00468 0.00000 -0.00017 0.00015 -0.00002 -0.00471 D73 3.14060 -0.00000 -0.00001 -0.00027 -0.00028 3.14032 D74 0.00752 -0.00001 0.00008 -0.00035 -0.00027 0.00725 D75 0.00398 -0.00001 0.00025 -0.00048 -0.00023 0.00376 D76 -3.12909 -0.00001 0.00034 -0.00056 -0.00022 -3.12931 D77 -3.13900 0.00000 0.00022 -0.00003 0.00018 -3.13882 D78 0.00280 0.00000 0.00016 -0.00007 0.00009 0.00289 D79 0.00199 0.00000 -0.00001 0.00020 0.00019 0.00218 D80 -3.13939 0.00000 -0.00007 0.00017 0.00009 -3.13930 D81 -0.00071 0.00001 -0.00015 0.00044 0.00030 -0.00042 D82 -3.14096 -0.00000 -0.00003 -0.00003 -0.00006 -3.14102 D83 3.13218 0.00001 -0.00023 0.00052 0.00029 3.13247 D84 -0.00806 0.00000 -0.00012 0.00005 -0.00007 -0.00813 D85 0.00221 -0.00001 0.00033 -0.00089 -0.00055 0.00165 D86 -3.13302 -0.00002 0.00030 -0.00110 -0.00080 -3.13382 D87 3.13803 0.00000 0.00001 0.00017 0.00017 3.13821 D88 0.00281 -0.00000 -0.00002 -0.00005 -0.00007 0.00274 D89 -3.03211 -0.00002 -0.00056 -0.00102 -0.00159 -3.03370 D90 0.10979 -0.00001 -0.00061 -0.00072 -0.00133 0.10847 D91 0.11547 -0.00003 -0.00023 -0.00212 -0.00234 0.11312 D92 -3.02581 -0.00002 -0.00027 -0.00181 -0.00208 -3.02789 D93 3.14142 0.00001 -0.00009 0.00034 0.00024 -3.14152 D94 0.00163 -0.00000 0.00013 -0.00025 -0.00012 0.00151 D95 -0.00038 0.00001 -0.00003 0.00037 0.00034 -0.00004 D96 -3.14017 -0.00000 0.00019 -0.00021 -0.00002 -3.14019 D97 3.14117 -0.00001 0.00017 -0.00065 -0.00048 3.14069 D98 -0.00224 -0.00000 -0.00006 -0.00006 -0.00012 -0.00235 D99 -0.00174 -0.00000 0.00005 -0.00018 -0.00013 -0.00187 D100 3.13803 0.00001 -0.00017 0.00040 0.00023 3.13827 D101 -3.13598 0.00000 -0.00005 0.00016 0.00011 -3.13587 D102 0.01390 -0.00000 -0.00005 0.00014 0.00009 0.01399 D103 0.00530 -0.00000 -0.00000 -0.00015 -0.00015 0.00515 D104 -3.12800 -0.00001 -0.00001 -0.00016 -0.00017 -3.12817 D105 3.13708 -0.00000 0.00004 -0.00019 -0.00015 3.13693 D106 -0.00252 -0.00000 0.00004 -0.00018 -0.00014 -0.00266 D107 -0.00421 0.00000 -0.00001 0.00011 0.00010 -0.00411 D108 3.13937 0.00000 -0.00001 0.00012 0.00012 3.13949 D109 -0.00281 0.00000 0.00001 0.00011 0.00011 -0.00269 D110 -3.14030 -0.00000 0.00002 0.00000 0.00002 -3.14028 D111 3.13062 0.00000 0.00001 0.00012 0.00013 3.13075 D112 -0.00687 0.00000 0.00002 0.00002 0.00004 -0.00683 D113 0.00065 -0.00000 0.00002 -0.00003 -0.00001 0.00063 D114 -3.13964 0.00000 -0.00002 0.00001 -0.00000 -3.13964 D115 3.14022 -0.00000 0.00001 -0.00004 -0.00003 3.14019 D116 -0.00007 -0.00000 -0.00002 0.00000 -0.00002 -0.00009 D117 -0.00085 0.00000 -0.00000 -0.00002 -0.00002 -0.00087 D118 -3.14069 -0.00000 0.00004 -0.00017 -0.00013 -3.14082 D119 3.13666 0.00000 -0.00001 0.00008 0.00007 3.13673 D120 -0.00318 -0.00000 0.00003 -0.00006 -0.00003 -0.00321 D121 0.00192 -0.00000 -0.00001 -0.00002 -0.00003 0.00190 D122 -3.14142 0.00000 -0.00005 0.00013 0.00008 -3.14135 D123 -3.14097 -0.00000 0.00002 -0.00006 -0.00004 -3.14101 D124 -0.00113 0.00000 -0.00002 0.00009 0.00007 -0.00107 Item Value Threshold Converged? Maximum Force 0.000347 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.024572 0.000006 NO RMS Displacement 0.005482 0.000004 NO Predicted change in Energy=-2.117897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747185 -1.708596 2.572368 2 9 0 -3.561596 -1.101608 1.744246 3 9 0 -7.001784 -1.092938 -1.422225 4 8 0 -0.862243 0.270655 -1.261767 5 7 0 -2.117669 2.035034 0.715744 6 7 0 1.546417 -1.026598 0.237831 7 7 0 -1.810206 2.733655 -0.397096 8 7 0 -3.499798 3.731345 0.709969 9 7 0 8.636687 0.961134 -1.669386 10 6 0 -1.550920 -0.215721 -0.139457 11 6 0 -0.887004 -1.568316 0.264385 12 6 0 -1.420412 0.802445 1.016241 13 6 0 -3.028186 -0.455738 -0.472531 14 6 0 -0.803798 -2.521590 -0.928879 15 6 0 0.475938 -1.389223 0.875651 16 6 0 -3.961043 -0.883579 0.472162 17 6 0 -3.507204 -0.256155 -1.768673 18 6 0 2.646744 -0.972530 1.062443 19 6 0 -5.297389 -1.104694 0.185262 20 6 0 -4.839938 -0.465186 -2.108014 21 6 0 -3.127453 2.640095 1.358540 22 6 0 2.399114 -1.310389 2.369815 23 6 0 -5.714351 -0.886353 -1.118985 24 6 0 3.940922 -0.567587 0.496145 25 6 0 -2.668792 3.739288 -0.356885 26 6 0 5.123607 -0.614071 1.248465 27 6 0 4.002410 -0.120958 -0.831385 28 6 0 6.331576 -0.221525 0.697536 29 6 0 5.205710 0.273190 -1.393602 30 6 0 6.379609 0.226139 -0.630306 31 6 0 7.624147 0.631313 -1.203267 32 1 0 -1.532284 -2.011305 1.029605 33 1 0 -0.361134 1.029805 1.161571 34 1 0 -1.833674 0.407675 1.944455 35 1 0 -0.145304 -2.109435 -1.694825 36 1 0 -1.793882 -2.682315 -1.363222 37 1 0 -0.406519 -3.488370 -0.609016 38 1 0 -1.051024 1.226580 -1.324606 39 1 0 -2.799483 0.065266 -2.524516 40 1 0 -5.984997 -1.435225 0.954473 41 1 0 -5.199921 -0.307274 -3.118313 42 1 0 -3.546043 2.261639 2.280837 43 1 0 3.081778 -1.341050 3.206977 44 1 0 -2.686266 4.501353 -1.123966 45 1 0 5.107440 -0.967268 2.274279 46 1 0 3.088150 -0.087043 -1.413297 47 1 0 7.241182 -0.262252 1.287132 48 1 0 5.243301 0.619098 -2.421137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429426 0.000000 3 F 8.739698 4.675629 0.000000 4 O 4.605246 4.266817 6.291192 0.000000 5 N 5.066479 3.602952 6.181399 2.932520 0.000000 6 N 2.560070 5.326040 8.708153 3.119825 4.798699 7 N 5.923813 4.728843 6.530405 2.777167 1.349450 8 N 7.148311 4.942771 6.331182 4.777113 2.188101 9 N 9.346882 12.833780 15.774730 9.532712 11.067894 10 C 3.855381 2.894123 5.668062 1.403716 2.473554 11 C 2.831437 3.092127 6.360910 2.389888 3.834369 12 C 3.664060 2.956363 6.378896 2.404927 1.447667 13 C 5.009440 2.369763 4.134903 2.416992 2.906025 14 C 3.914745 4.094801 6.379614 2.812625 5.019348 15 C 1.747691 4.139911 7.828432 3.019020 4.298593 16 C 5.221008 1.351033 3.588682 3.733809 3.460587 17 C 6.249323 3.613633 3.610031 2.744139 3.654132 18 C 2.535743 6.246999 9.964044 4.388673 5.644933 19 C 6.526856 2.333113 2.342886 4.863743 4.499991 20 C 7.393780 4.108418 2.353287 4.132753 4.651393 21 C 5.949564 3.786502 6.056289 4.196598 1.341250 22 C 1.711276 5.997082 10.139218 5.130745 5.859107 23 C 7.486896 3.588701 1.338700 4.990190 4.983658 24 C 3.976501 7.624350 11.122003 5.182982 6.597604 25 C 7.066036 5.352208 6.577247 4.014206 2.087763 26 C 4.701466 8.712993 12.425257 6.550909 7.729012 27 C 4.970173 8.050449 11.062826 4.899331 6.670627 28 C 6.075508 9.987242 13.528904 7.472091 8.745406 29 C 6.287675 9.412854 12.283731 6.069386 7.822104 30 C 6.761992 10.306744 13.469551 7.269467 8.791342 31 C 8.186770 11.696653 14.728845 8.494252 10.027762 32 H 2.769066 2.335887 6.063852 3.302527 4.100493 33 H 3.273768 3.889137 7.435070 2.588433 2.072356 34 H 3.396132 2.302984 6.347893 3.352956 2.058806 35 H 4.377916 4.951159 6.936779 2.523167 5.184370 36 H 4.784769 3.908939 5.445351 3.098108 5.165299 37 H 3.823589 4.603149 7.063775 3.842400 5.932201 38 H 5.199541 4.597966 6.387585 0.976411 2.440155 39 H 6.457837 4.490516 4.496200 2.321555 3.852809 40 H 6.929255 2.570586 2.607625 5.836467 5.201529 41 H 8.349588 5.192259 2.596285 4.753547 5.448548 42 H 5.854875 3.405819 6.075196 4.869994 2.130990 43 H 2.447069 6.806712 11.098166 6.174348 6.681200 44 H 8.000933 6.354999 7.071686 4.609213 3.128988 45 H 4.432860 8.686263 12.661487 7.047921 7.977784 46 H 4.898477 7.430918 10.139955 3.969448 6.011370 47 H 6.776116 10.844976 14.522147 8.511544 9.653606 48 H 7.111140 9.891282 12.404475 6.224405 8.125809 6 7 8 9 10 6 N 0.000000 7 N 5.080310 0.000000 8 N 6.951634 2.252931 0.000000 9 N 7.606609 10.672307 12.673977 0.000000 10 C 3.223874 2.971939 4.483188 10.368849 0.000000 11 C 2.493130 4.449360 5.925507 10.041827 1.559931 12 C 3.571189 2.424671 3.605011 10.410716 1.545746 13 C 4.664492 3.414878 4.376344 11.811404 1.533252 14 C 3.019887 5.377104 7.003815 10.089622 2.549197 15 C 1.297781 4.883079 6.484917 8.865621 2.552588 16 C 5.514298 4.297219 4.644009 12.910926 2.574647 17 C 5.491695 3.701349 4.695090 12.205152 2.546178 18 C 1.376092 5.977496 7.747945 6.861587 4.431445 19 C 6.844453 5.218477 5.185935 14.207950 3.864161 20 C 6.826690 4.726426 5.229520 13.558990 3.841235 21 C 6.045303 2.196849 1.322917 12.263044 3.589587 22 C 2.313652 6.459757 7.935448 7.770605 4.805988 23 C 7.387785 5.372888 5.438055 14.479933 4.329362 24 C 2.451749 6.691154 8.595978 5.392285 5.539687 25 C 6.390254 1.322908 1.352336 11.715574 4.115703 26 C 3.740033 7.873557 9.671387 4.830824 6.828933 27 C 2.827598 6.490295 8.573163 4.832153 5.597072 28 C 4.874138 8.730402 10.596285 3.509209 7.926811 29 C 4.212061 7.501333 9.600506 3.510118 6.889410 30 C 5.067817 8.568261 10.568136 2.591198 7.957982 31 C 6.462526 9.699319 11.705248 1.162449 9.275291 32 H 3.327905 4.962596 6.078759 10.932883 2.142703 33 H 2.953107 2.726235 4.165750 9.432912 2.158611 34 H 4.049040 3.300544 3.917487 11.090295 2.193460 35 H 2.787403 5.283136 7.151949 9.303355 2.825081 36 H 4.057384 5.501490 6.952935 11.052839 2.764185 37 H 3.254448 6.381915 7.964444 10.134203 3.498624 38 H 3.776867 1.925593 4.050906 9.697479 1.932539 39 H 5.263988 3.553151 4.938873 11.503036 2.706726 40 H 7.576459 6.052699 5.738417 15.047286 4.727040 41 H 7.569293 5.304945 5.818643 13.969967 4.711387 42 H 6.396837 3.226027 2.151696 12.873014 3.996955 43 H 3.357386 7.316014 8.676484 7.741834 5.824678 44 H 7.094246 2.102517 2.148968 11.876022 4.950662 45 H 4.102624 8.287756 9.930185 5.632657 7.122128 46 H 2.446616 5.743074 7.905024 5.652480 4.812504 47 H 5.840857 9.681927 11.473909 3.490718 8.907210 48 H 4.842043 7.636757 9.794472 3.492448 7.215568 11 12 13 14 15 11 C 0.000000 12 C 2.543682 0.000000 13 C 2.523001 2.526738 0.000000 14 C 1.529553 3.900373 3.069837 0.000000 15 C 1.504437 2.901606 3.868834 2.485217 0.000000 16 C 3.156224 3.097339 1.394889 3.822851 4.483891 17 C 3.566586 3.637455 1.396164 3.625721 4.913421 18 C 3.671407 4.437840 5.901530 4.274481 2.218315 19 C 4.435392 4.399848 2.450126 4.841618 5.821417 20 C 4.740344 4.802189 2.440766 4.680767 6.165601 21 C 4.891575 2.531426 3.598174 6.105297 5.427063 22 C 3.911257 4.570012 6.185867 4.754685 2.436667 23 C 5.067747 5.084205 2.796214 5.179157 6.523122 24 C 4.935994 5.558001 7.036996 5.325522 3.581232 25 C 5.633064 3.474043 4.211981 6.557741 6.140855 26 C 6.164937 6.699599 8.332984 6.596482 4.726593 27 C 5.215546 5.802877 7.047704 5.373283 4.118066 28 C 7.355907 7.825816 9.435521 7.671316 5.973587 29 C 6.577327 7.070569 8.317257 6.643866 5.503079 30 C 7.538183 7.992720 9.433794 7.696785 6.303224 31 C 8.912467 9.314480 10.732561 9.002574 7.713713 32 H 1.094617 2.816005 2.629435 2.150986 2.107995 33 H 2.798519 1.093106 3.462700 4.144675 2.575682 34 H 2.761044 1.090051 2.830930 4.230518 3.115365 35 H 2.163662 4.177897 3.541148 1.090945 2.740802 36 H 2.170836 4.236139 2.697125 1.093048 3.440454 37 H 2.163401 4.698992 4.011062 1.093072 2.718342 38 H 3.219198 2.407468 2.732288 3.777102 3.743684 39 H 3.755547 3.870688 2.129411 3.636020 4.940148 40 H 5.146208 5.083937 3.426144 5.618898 6.461579 41 H 5.624422 5.710578 3.426169 5.387273 7.024083 42 H 5.079874 2.871717 3.902992 6.379769 5.610675 43 H 4.945880 5.446430 7.187087 5.796264 3.496828 44 H 6.481183 4.456993 5.011389 7.273477 6.978315 45 H 6.350928 6.879490 8.602037 6.900642 4.856440 46 H 4.561867 5.198170 6.199237 4.616160 3.709260 47 H 8.295735 8.730989 10.420834 8.645057 6.870801 48 H 7.041125 7.500283 8.565619 6.975540 6.134323 16 17 18 19 20 16 C 0.000000 17 C 2.370859 0.000000 18 C 6.634696 6.811716 0.000000 19 C 1.384566 2.782561 7.993507 0.000000 20 C 2.757684 1.391053 8.146140 2.424324 0.000000 21 C 3.727844 4.279245 6.817630 4.484268 4.959070 22 C 6.650929 7.288558 1.372841 8.003171 8.553899 23 C 2.367666 2.385528 8.641410 1.386575 1.385698 24 C 7.908317 7.791082 1.469547 9.259131 9.159455 25 C 4.871153 4.319681 7.243663 5.537835 5.045586 26 C 9.121741 9.149979 2.509571 10.486576 10.514768 27 C 8.105394 7.569087 2.479836 9.406783 8.940659 28 C 10.316352 10.143223 3.778247 11.673699 11.520990 29 C 9.425952 8.737033 3.759294 10.710111 10.098051 30 C 10.458298 9.963812 4.270421 11.780856 11.337539 31 C 11.803330 11.180977 5.699149 13.111363 12.544891 32 H 2.735211 3.848534 4.306322 3.963695 4.814116 33 H 4.134691 4.487513 3.614762 5.465883 5.743245 34 H 2.891485 4.126584 4.770436 4.168854 5.120744 35 H 4.556142 3.839593 4.085415 5.575681 4.991379 36 H 3.361648 2.997685 5.341009 4.142614 3.840421 37 H 4.537458 4.626690 4.294839 5.498490 5.571520 38 H 4.018627 2.903191 4.920120 5.074067 4.222756 39 H 3.351060 1.084194 6.603384 3.866682 2.149025 40 H 2.152516 3.865900 8.644807 1.083393 3.410419 41 H 3.841674 2.165510 8.915797 3.399851 1.084079 42 H 3.651839 4.768577 7.091893 4.334841 5.326514 43 H 7.569004 8.327591 2.219028 8.910503 9.579658 44 H 5.759355 4.870674 7.948884 6.321377 5.502106 45 H 9.246189 9.542705 2.742918 10.613357 10.881493 46 H 7.340337 6.607086 2.666124 8.596992 7.967446 47 H 11.249004 11.174336 4.654444 12.615054 12.550763 48 H 9.764690 8.818339 4.627172 10.994131 10.146202 21 22 23 24 25 21 C 0.000000 22 C 6.868184 0.000000 23 C 5.026530 8.841937 0.000000 24 C 7.809921 2.537630 9.794618 0.000000 25 C 2.088367 7.656227 5.590418 7.935058 0.000000 26 C 8.870271 3.027400 11.096859 1.402459 9.069199 27 C 7.953246 3.772663 9.751101 1.401996 7.722149 28 C 9.904495 4.409807 12.200250 2.423952 9.889715 29 C 9.089452 4.954596 10.984885 2.424406 8.665818 30 C 10.008343 5.215937 12.154847 2.801087 9.710332 31 C 11.233653 6.621034 13.424826 4.229836 10.785197 32 H 4.928315 4.212284 4.834422 5.685497 6.023565 33 H 3.206922 3.815145 6.126134 4.637040 3.869405 34 H 2.645914 4.587938 5.110658 6.032802 4.134397 35 H 6.385475 4.861465 5.730777 4.886193 6.508890 36 H 6.124904 5.779184 4.319168 6.388841 6.558595 37 H 6.988050 4.635582 5.933265 5.352812 7.577631 38 H 3.675440 5.655830 5.123805 5.608359 3.141236 39 H 4.670699 7.271335 3.373062 7.413363 4.267804 40 H 4.993702 8.503651 2.161882 9.974303 6.284303 41 H 5.746680 9.427148 2.144128 9.832958 5.514233 42 H 1.081239 6.936295 5.115681 8.200261 3.148109 43 H 7.603998 1.080652 9.812878 2.947030 8.460496 44 H 3.133969 8.476080 6.180347 8.499324 1.081416 45 H 9.036875 2.731646 11.341602 2.163856 9.462795 46 H 7.331717 4.035255 8.843616 2.145719 6.992796 47 H 10.767419 5.071136 13.191844 3.407435 10.813081 48 H 9.404250 5.896232 11.136971 3.408071 8.752025 26 27 28 29 30 26 C 0.000000 27 C 2.413714 0.000000 28 C 1.384487 2.787961 0.000000 29 C 2.788278 1.385415 2.425939 0.000000 30 C 2.411073 2.410806 1.402097 1.401026 0.000000 31 C 3.716809 3.717686 2.451759 2.452207 1.428749 32 H 6.804487 6.137551 8.071795 7.516078 8.388058 33 H 5.726453 4.933218 6.824480 6.171802 7.020992 34 H 7.066267 6.484182 8.283840 7.791897 8.609319 35 H 6.217756 4.680075 7.158042 5.865236 7.011605 36 H 7.677903 6.359277 8.736434 7.598041 8.706448 37 H 6.503394 5.552258 7.601400 6.801620 7.736251 38 H 6.937922 5.253220 7.790305 6.329331 7.529757 39 H 8.801832 7.011927 9.687111 8.087356 9.373881 40 H 11.142791 10.230585 12.378895 11.561317 12.575974 41 H 11.213300 9.484073 12.146747 10.563556 11.855810 42 H 9.192297 8.505400 10.307294 9.697867 10.542134 43 H 2.921187 4.317934 4.255798 5.318100 5.296840 44 H 9.632761 8.135708 10.341417 8.957307 10.035499 45 H 1.085037 3.403304 2.130906 3.873209 3.388105 46 H 3.392023 1.084271 3.872146 2.148073 3.397773 47 H 2.146951 3.872689 1.084742 3.408252 2.158102 48 H 3.873114 2.148210 3.408389 1.084847 2.157009 31 32 33 34 35 31 C 0.000000 32 H 9.788227 0.000000 33 H 8.337624 3.261496 0.000000 34 H 9.970384 2.603700 1.779979 0.000000 35 H 8.253345 3.058735 4.249754 4.736117 0.000000 36 H 9.985239 2.498861 4.712449 4.526627 1.776503 37 H 9.045249 2.476721 4.852931 4.871977 1.774451 38 H 8.696417 4.032099 2.587614 3.459756 3.476548 39 H 10.522271 4.306938 4.523618 4.584947 3.530210 40 H 13.933241 4.490452 6.143866 4.648637 6.447895 41 H 13.000195 5.793143 6.596897 6.121633 5.551869 42 H 11.813979 4.886600 3.593580 2.546084 6.817420 43 H 6.631258 5.145849 4.653846 5.367836 5.918795 44 H 11.013088 6.955879 4.762516 5.186551 7.105272 45 H 4.580677 6.835580 5.927202 7.083665 6.682039 46 H 4.597327 5.569467 4.446893 5.978595 3.824206 47 H 2.673425 8.949817 7.712353 9.123262 8.177061 48 H 2.674283 8.045818 6.664396 8.317853 6.083542 36 37 38 39 40 36 H 0.000000 37 H 1.772943 0.000000 38 H 3.979044 4.812298 0.000000 39 H 3.147862 4.692946 2.417756 0.000000 40 H 4.948978 6.146488 6.051735 4.949982 0.000000 41 H 4.508022 6.276355 4.773200 2.500696 4.298396 42 H 6.386855 7.160340 4.505074 5.335993 4.623261 43 H 6.815994 5.598304 6.648911 8.331684 9.342861 44 H 7.242836 8.324547 3.665843 4.653303 7.102428 45 H 7.987555 6.713650 7.462682 9.306664 11.180475 46 H 5.529212 4.942530 4.343528 5.993516 9.473432 47 H 9.721804 8.514139 8.820345 10.744808 13.282256 48 H 7.844772 7.216339 6.417939 8.062493 11.903346 41 42 43 44 45 41 H 0.000000 42 H 6.203664 0.000000 43 H 10.472083 7.600336 0.000000 44 H 5.780898 4.165119 9.282298 0.000000 45 H 11.651494 9.236268 2.261182 10.109190 0.000000 46 H 8.464496 7.948298 4.787432 7.381122 4.295410 47 H 13.198144 11.123026 4.706406 11.272069 2.454458 48 H 10.507383 10.102429 6.339561 8.923709 4.958019 46 47 48 46 H 0.000000 47 H 4.956883 0.000000 48 H 2.481744 4.303437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759631 0.0626362 0.0596943 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.9294157859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000323 -0.000278 0.000900 Rot= 1.000000 0.000047 -0.000023 0.000021 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3540 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1450 728. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74760368 A.U. after 8 cycles NFock= 8 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 0.000029710 -0.000007839 0.000017540 2 9 -0.000048911 -0.000006510 0.000004328 3 9 0.000009809 -0.000001096 -0.000001020 4 8 0.000069141 -0.000042703 0.000036711 5 7 -0.000063902 0.000013142 -0.000161199 6 7 -0.000032354 0.000042582 -0.000041551 7 7 0.000091198 -0.000024214 -0.000041720 8 7 -0.000067083 0.000051902 0.000074356 9 7 0.000059101 0.000020835 -0.000003365 10 6 -0.000040452 0.000065251 -0.000013127 11 6 0.000011255 -0.000071486 0.000036488 12 6 0.000065981 0.000036398 0.000041490 13 6 0.000003968 -0.000013859 -0.000030777 14 6 0.000001525 -0.000007270 -0.000022855 15 6 -0.000022798 -0.000031159 0.000011109 16 6 -0.000058848 -0.000015225 0.000011461 17 6 -0.000031119 0.000004372 -0.000029330 18 6 0.000018769 -0.000042938 0.000030647 19 6 0.000049904 -0.000004708 0.000058873 20 6 0.000015869 0.000015539 -0.000011081 21 6 0.000009460 0.000061696 0.000059161 22 6 -0.000007623 0.000012139 -0.000021924 23 6 -0.000016496 0.000011155 -0.000016875 24 6 0.000000558 -0.000010736 0.000037237 25 6 0.000002783 -0.000122964 0.000072172 26 6 0.000035688 -0.000008011 0.000061913 27 6 0.000036162 0.000032737 -0.000116453 28 6 0.000026686 -0.000024235 0.000072786 29 6 -0.000044954 0.000013345 -0.000063461 30 6 0.000020748 0.000014805 -0.000009430 31 6 -0.000129396 -0.000036810 0.000004912 32 1 0.000053049 0.000034357 -0.000041522 33 1 -0.000012163 0.000020153 0.000026911 34 1 -0.000003281 0.000010835 -0.000036149 35 1 0.000001720 -0.000010854 -0.000018324 36 1 0.000011878 0.000009445 0.000006192 37 1 -0.000014123 0.000013782 0.000000309 38 1 -0.000038703 0.000010663 0.000037566 39 1 -0.000013337 0.000000021 -0.000006345 40 1 -0.000013087 -0.000005974 0.000007152 41 1 -0.000005819 0.000003236 -0.000016254 42 1 0.000002178 -0.000001055 -0.000015946 43 1 0.000010285 -0.000009140 0.000008579 44 1 0.000007082 -0.000019744 0.000007903 45 1 0.000008628 0.000014695 -0.000011240 46 1 0.000035266 0.000009447 -0.000000190 47 1 -0.000007523 -0.000008542 0.000018954 48 1 -0.000016431 0.000004542 -0.000014611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161199 RMS 0.000038477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119369 RMS 0.000029848 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.57D-06 DEPred=-2.12D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.2426D-01 5.1532D-02 Trust test= 7.42D-01 RLast= 1.72D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00365 0.00446 0.00530 0.00683 0.00785 Eigenvalues --- 0.00985 0.01148 0.01275 0.01498 0.01672 Eigenvalues --- 0.01697 0.01701 0.01721 0.01794 0.01845 Eigenvalues --- 0.01982 0.02074 0.02076 0.02138 0.02145 Eigenvalues --- 0.02169 0.02180 0.02182 0.02184 0.02192 Eigenvalues --- 0.02212 0.02218 0.02234 0.02243 0.02269 Eigenvalues --- 0.02272 0.02282 0.02389 0.02496 0.02514 Eigenvalues --- 0.02560 0.02583 0.02883 0.03864 0.04842 Eigenvalues --- 0.04889 0.05365 0.05582 0.05633 0.05709 Eigenvalues --- 0.05837 0.06667 0.07472 0.09284 0.12775 Eigenvalues --- 0.13988 0.15922 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16016 0.16080 0.16263 0.16825 Eigenvalues --- 0.17346 0.18817 0.19166 0.21815 0.22191 Eigenvalues --- 0.22453 0.22961 0.23280 0.23630 0.23996 Eigenvalues --- 0.24157 0.24477 0.24703 0.24937 0.24991 Eigenvalues --- 0.25000 0.25000 0.25090 0.25225 0.25973 Eigenvalues --- 0.27159 0.27633 0.28907 0.29404 0.30058 Eigenvalues --- 0.30292 0.31979 0.33149 0.33541 0.34435 Eigenvalues --- 0.34442 0.34487 0.34634 0.34791 0.35105 Eigenvalues --- 0.35307 0.35396 0.35407 0.35478 0.35484 Eigenvalues --- 0.35552 0.35632 0.35807 0.35860 0.35990 Eigenvalues --- 0.36186 0.39791 0.41256 0.41709 0.42360 Eigenvalues --- 0.42949 0.43044 0.44940 0.45715 0.46394 Eigenvalues --- 0.46701 0.46768 0.47416 0.47620 0.47745 Eigenvalues --- 0.47884 0.48178 0.48769 0.50342 0.52466 Eigenvalues --- 0.52872 0.53396 0.55633 0.56746 0.60303 Eigenvalues --- 0.62649 0.65372 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.50175014D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48439 0.01720 -0.21125 -0.13851 -0.03888 RFO-DIIS coefs: -0.04997 -0.06297 Iteration 1 RMS(Cart)= 0.00349910 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30266 0.00002 -0.00041 0.00029 -0.00013 3.30253 R2 3.23384 -0.00001 0.00014 -0.00007 0.00007 3.23391 R3 2.55308 -0.00001 -0.00007 0.00004 -0.00003 2.55306 R4 2.52978 -0.00001 0.00008 -0.00009 -0.00002 2.52976 R5 2.65264 -0.00005 0.00015 -0.00018 -0.00003 2.65261 R6 1.84515 0.00001 0.00009 -0.00002 0.00007 1.84522 R7 2.55009 -0.00007 0.00004 -0.00007 -0.00003 2.55007 R8 2.73569 -0.00002 0.00024 -0.00022 0.00002 2.73572 R9 2.53459 0.00005 -0.00012 0.00014 0.00002 2.53461 R10 2.45245 0.00004 -0.00002 0.00004 0.00002 2.45247 R11 2.60044 0.00005 -0.00025 0.00024 -0.00001 2.60043 R12 2.49993 -0.00001 0.00004 -0.00006 -0.00002 2.49992 R13 2.49995 -0.00005 0.00000 -0.00007 -0.00007 2.49988 R14 2.55554 0.00005 -0.00024 0.00022 -0.00002 2.55552 R15 2.19671 0.00006 -0.00009 0.00008 -0.00001 2.19670 R16 2.94784 0.00007 -0.00031 0.00047 0.00016 2.94800 R17 2.92104 0.00002 -0.00011 0.00008 -0.00003 2.92101 R18 2.89743 0.00011 -0.00040 0.00061 0.00021 2.89764 R19 2.89044 0.00002 -0.00018 0.00025 0.00007 2.89051 R20 2.84297 0.00002 0.00002 0.00005 0.00006 2.84304 R21 2.06853 -0.00007 0.00020 -0.00029 -0.00009 2.06844 R22 2.06567 -0.00000 0.00002 -0.00001 0.00002 2.06569 R23 2.05990 -0.00003 0.00015 -0.00017 -0.00002 2.05988 R24 2.63596 0.00009 -0.00003 0.00020 0.00017 2.63613 R25 2.63837 0.00006 -0.00030 0.00029 -0.00001 2.63836 R26 2.06159 0.00001 -0.00008 0.00006 -0.00002 2.06157 R27 2.06556 -0.00002 0.00010 -0.00012 -0.00002 2.06554 R28 2.06561 -0.00002 0.00005 -0.00007 -0.00002 2.06558 R29 2.61645 -0.00003 0.00004 -0.00010 -0.00006 2.61639 R30 2.62871 -0.00001 0.00013 -0.00009 0.00004 2.62874 R31 2.04883 -0.00000 0.00003 -0.00002 0.00000 2.04883 R32 2.59429 -0.00001 0.00008 -0.00008 -0.00000 2.59429 R33 2.77704 0.00003 -0.00003 0.00012 0.00008 2.77713 R34 2.62025 0.00003 -0.00006 0.00012 0.00006 2.62031 R35 2.04732 0.00002 -0.00005 0.00007 0.00002 2.04734 R36 2.61859 0.00001 -0.00013 0.00008 -0.00005 2.61854 R37 2.04861 0.00002 -0.00007 0.00009 0.00002 2.04863 R38 2.04325 -0.00002 0.00006 -0.00006 0.00000 2.04325 R39 2.04214 0.00001 -0.00007 0.00009 0.00002 2.04215 R40 2.65026 0.00005 -0.00013 0.00016 0.00003 2.65029 R41 2.64939 0.00012 -0.00033 0.00047 0.00014 2.64952 R42 2.04358 -0.00002 0.00002 -0.00004 -0.00001 2.04357 R43 2.61630 -0.00004 0.00002 -0.00011 -0.00009 2.61621 R44 2.05042 -0.00001 0.00008 -0.00007 0.00002 2.05044 R45 2.61805 -0.00006 0.00016 -0.00021 -0.00006 2.61800 R46 2.04897 -0.00003 0.00009 -0.00013 -0.00004 2.04893 R47 2.64958 0.00008 -0.00020 0.00030 0.00011 2.64969 R48 2.04987 0.00000 0.00000 0.00003 0.00003 2.04989 R49 2.64756 0.00004 -0.00016 0.00017 0.00001 2.64756 R50 2.05006 0.00001 -0.00002 0.00007 0.00004 2.05011 R51 2.69994 -0.00007 0.00023 -0.00027 -0.00005 2.69989 A1 1.56318 0.00001 0.00001 0.00004 0.00006 1.56324 A2 1.87111 -0.00009 -0.00010 -0.00046 -0.00057 1.87055 A3 2.09697 -0.00003 0.00034 -0.00027 0.00006 2.09704 A4 1.91050 0.00007 -0.00025 0.00041 0.00016 1.91066 A5 2.27474 -0.00004 -0.00004 -0.00013 -0.00017 2.27457 A6 1.95630 -0.00002 0.00005 0.00000 0.00005 1.95635 A7 1.79323 -0.00010 0.00024 -0.00043 -0.00018 1.79305 A8 1.79123 -0.00008 0.00012 -0.00013 -0.00000 1.79123 A9 1.87404 -0.00003 -0.00010 -0.00015 -0.00025 1.87379 A10 1.90511 -0.00004 0.00002 -0.00056 -0.00054 1.90458 A11 1.93184 0.00001 0.00016 -0.00006 0.00010 1.93194 A12 1.91947 0.00004 0.00050 -0.00012 0.00037 1.91984 A13 1.90770 0.00001 -0.00036 0.00057 0.00021 1.90791 A14 1.92504 0.00000 -0.00021 0.00031 0.00010 1.92513 A15 1.94077 -0.00002 -0.00042 0.00033 -0.00008 1.94068 A16 1.96876 0.00002 0.00014 -0.00008 0.00006 1.96882 A17 1.85562 -0.00000 0.00033 -0.00028 0.00005 1.85567 A18 1.91972 -0.00001 0.00013 -0.00005 0.00008 1.91980 A19 1.90204 0.00001 -0.00013 0.00015 0.00002 1.90206 A20 1.87360 -0.00000 -0.00004 -0.00009 -0.00013 1.87347 A21 1.94439 -0.00004 0.00022 -0.00044 -0.00022 1.94417 A22 1.89361 0.00000 0.00026 -0.00018 0.00007 1.89369 A23 1.87812 0.00000 -0.00024 0.00012 -0.00012 1.87800 A24 1.89465 0.00002 -0.00015 0.00023 0.00009 1.89474 A25 1.94561 0.00002 -0.00015 0.00023 0.00008 1.94569 A26 1.90657 -0.00001 0.00007 0.00003 0.00011 1.90668 A27 2.14747 0.00007 -0.00042 0.00041 -0.00001 2.14747 A28 2.10582 -0.00004 0.00022 -0.00019 0.00002 2.10584 A29 2.02988 -0.00004 0.00020 -0.00021 -0.00001 2.02987 A30 1.92315 0.00003 -0.00028 0.00031 0.00003 1.92318 A31 1.93090 -0.00001 -0.00006 -0.00000 -0.00006 1.93084 A32 1.92060 -0.00001 0.00013 -0.00013 -0.00000 1.92059 A33 1.90001 -0.00001 0.00003 -0.00003 -0.00000 1.90001 A34 1.89676 -0.00000 0.00008 -0.00004 0.00004 1.89680 A35 1.89172 0.00001 0.00012 -0.00012 -0.00000 1.89172 A36 1.98251 -0.00001 0.00007 -0.00010 -0.00004 1.98247 A37 2.10983 0.00002 0.00006 0.00006 0.00012 2.10996 A38 2.19057 -0.00002 -0.00011 0.00003 -0.00008 2.19048 A39 2.08225 0.00006 -0.00015 0.00027 0.00012 2.08237 A40 2.04283 -0.00007 0.00031 -0.00038 -0.00008 2.04275 A41 2.15811 0.00001 -0.00016 0.00011 -0.00005 2.15806 A42 2.13377 0.00002 -0.00010 0.00013 0.00003 2.13380 A43 2.05513 0.00000 0.00003 -0.00002 0.00001 2.05515 A44 2.09425 -0.00003 0.00006 -0.00011 -0.00004 2.09421 A45 2.00068 -0.00000 -0.00002 0.00001 -0.00001 2.00067 A46 2.07612 0.00006 -0.00024 0.00035 0.00010 2.07622 A47 2.20638 -0.00006 0.00027 -0.00037 -0.00009 2.20628 A48 2.04879 0.00000 0.00002 0.00000 0.00002 2.04882 A49 2.11084 0.00000 -0.00001 0.00004 0.00004 2.11088 A50 2.12355 -0.00001 -0.00001 -0.00005 -0.00006 2.12349 A51 2.06705 -0.00001 0.00001 -0.00003 -0.00003 2.06702 A52 2.12186 0.00000 -0.00004 0.00005 0.00001 2.12187 A53 2.09428 0.00000 0.00004 -0.00002 0.00002 2.09429 A54 1.92737 0.00001 0.00010 -0.00020 -0.00010 1.92727 A55 2.14405 -0.00000 0.00021 -0.00004 0.00017 2.14421 A56 2.21174 -0.00000 -0.00031 0.00024 -0.00006 2.21168 A57 1.92209 0.00001 -0.00010 0.00005 -0.00006 1.92203 A58 2.10774 -0.00001 0.00003 0.00002 0.00005 2.10779 A59 2.25335 -0.00001 0.00007 -0.00006 0.00001 2.25336 A60 2.06913 -0.00000 -0.00009 0.00004 -0.00005 2.06909 A61 2.08528 -0.00001 0.00006 -0.00005 0.00002 2.08530 A62 2.12877 0.00001 0.00002 0.00001 0.00003 2.12879 A63 2.12564 -0.00007 0.00037 -0.00048 -0.00011 2.12553 A64 2.08437 0.00005 -0.00021 0.00029 0.00008 2.08445 A65 2.07317 0.00002 -0.00016 0.00019 0.00003 2.07320 A66 2.00240 0.00011 -0.00021 0.00034 0.00012 2.00253 A67 2.12305 -0.00007 0.00018 -0.00031 -0.00013 2.12292 A68 2.15772 -0.00004 0.00004 -0.00003 0.00000 2.15772 A69 2.10938 -0.00002 0.00009 -0.00012 -0.00003 2.10935 A70 2.10061 0.00002 -0.00006 0.00012 0.00006 2.10068 A71 2.07317 -0.00000 -0.00003 -0.00000 -0.00003 2.07313 A72 2.10945 0.00000 -0.00001 0.00000 -0.00001 2.10944 A73 2.07278 0.00002 -0.00014 0.00017 0.00003 2.07281 A74 2.10096 -0.00002 0.00015 -0.00018 -0.00002 2.10093 A75 2.09125 -0.00002 0.00019 -0.00019 0.00000 2.09125 A76 2.09983 -0.00001 0.00010 -0.00014 -0.00004 2.09979 A77 2.09210 0.00004 -0.00029 0.00033 0.00004 2.09214 A78 2.09105 -0.00004 0.00027 -0.00031 -0.00003 2.09102 A79 2.10039 0.00000 -0.00003 -0.00000 -0.00003 2.10036 A80 2.09175 0.00004 -0.00024 0.00031 0.00006 2.09181 A81 2.09206 0.00006 -0.00038 0.00042 0.00004 2.09210 A82 2.09459 -0.00002 0.00018 -0.00017 0.00001 2.09460 A83 2.09653 -0.00004 0.00020 -0.00025 -0.00005 2.09648 A84 3.14160 -0.00005 0.00020 -0.00244 -0.00224 3.13936 A85 3.14140 -0.00001 0.00010 -0.00067 -0.00057 3.14084 D1 0.00649 0.00000 -0.00003 0.00015 0.00011 0.00661 D2 3.12408 0.00000 0.00057 -0.00038 0.00019 3.12427 D3 -0.00434 -0.00001 0.00022 -0.00046 -0.00023 -0.00457 D4 3.13173 0.00000 0.00024 0.00010 0.00034 3.13206 D5 -2.80170 -0.00001 -0.00324 0.00105 -0.00220 -2.80390 D6 -0.72152 0.00000 -0.00269 0.00050 -0.00219 -0.72371 D7 1.40044 -0.00001 -0.00284 0.00048 -0.00236 1.39808 D8 3.10056 -0.00000 0.00058 0.00033 0.00091 3.10147 D9 0.00158 -0.00002 -0.00049 0.00008 -0.00041 0.00117 D10 -0.99315 0.00001 0.00251 0.00054 0.00305 -0.99009 D11 1.09152 0.00001 0.00263 0.00045 0.00307 1.09460 D12 -3.13078 0.00001 0.00272 0.00046 0.00317 -3.12761 D13 2.09574 0.00003 0.00382 0.00087 0.00469 2.10043 D14 -2.10278 0.00004 0.00394 0.00077 0.00471 -2.09806 D15 -0.04190 0.00003 0.00403 0.00078 0.00482 -0.03708 D16 -0.00684 0.00001 0.00057 -0.00034 0.00023 -0.00661 D17 -3.14036 0.00001 0.00015 0.00002 0.00016 -3.14020 D18 -3.10010 -0.00001 -0.00065 -0.00063 -0.00127 -3.10137 D19 0.04956 -0.00001 -0.00107 -0.00027 -0.00134 0.04822 D20 -0.00669 0.00001 -0.00017 0.00021 0.00004 -0.00665 D21 -3.12297 0.00001 -0.00081 0.00077 -0.00004 -3.12301 D22 0.00329 -0.00001 0.00035 -0.00059 -0.00023 0.00305 D23 -3.13368 -0.00001 -0.00011 -0.00017 -0.00028 -3.13396 D24 0.00419 0.00002 0.00026 0.00021 0.00047 0.00467 D25 3.14074 0.00001 0.00010 0.00014 0.00024 3.14098 D26 0.00871 0.00000 -0.00038 0.00043 0.00005 0.00877 D27 -3.14134 0.00001 0.00007 0.00005 0.00013 -3.14121 D28 -0.00814 -0.00001 0.00007 -0.00041 -0.00034 -0.00849 D29 3.13861 -0.00000 0.00023 -0.00034 -0.00011 3.13850 D30 -0.91518 -0.00002 -0.00134 -0.00036 -0.00170 -0.91688 D31 1.25100 -0.00003 -0.00139 -0.00022 -0.00161 1.24938 D32 -2.98324 -0.00002 -0.00115 -0.00055 -0.00171 -2.98495 D33 -2.98614 0.00001 -0.00159 0.00048 -0.00112 -2.98726 D34 -0.81996 0.00001 -0.00164 0.00061 -0.00103 -0.82099 D35 1.22899 0.00002 -0.00140 0.00028 -0.00112 1.22786 D36 1.18127 -0.00002 -0.00141 -0.00019 -0.00161 1.17966 D37 -2.93574 -0.00002 -0.00146 -0.00006 -0.00152 -2.93725 D38 -0.88679 -0.00002 -0.00122 -0.00039 -0.00161 -0.88840 D39 1.16839 0.00001 0.00061 0.00003 0.00063 1.16902 D40 -0.91566 0.00002 0.00025 0.00037 0.00062 -0.91505 D41 -3.01649 0.00000 0.00034 0.00004 0.00038 -3.01611 D42 -3.06304 -0.00002 0.00079 -0.00056 0.00023 -3.06281 D43 1.13609 -0.00001 0.00043 -0.00022 0.00022 1.13631 D44 -0.96474 -0.00003 0.00053 -0.00055 -0.00002 -0.96476 D45 -0.95768 0.00002 0.00053 0.00026 0.00079 -0.95689 D46 -3.04174 0.00003 0.00017 0.00061 0.00078 -3.04095 D47 1.14062 0.00001 0.00027 0.00027 0.00054 1.14116 D48 -3.09164 0.00001 -0.00038 0.00064 0.00026 -3.09139 D49 0.05533 0.00000 0.00016 -0.00021 -0.00005 0.05528 D50 1.13092 0.00003 -0.00014 0.00051 0.00037 1.13129 D51 -2.00529 0.00003 0.00041 -0.00034 0.00007 -2.00522 D52 -0.98147 -0.00002 -0.00039 0.00010 -0.00029 -0.98175 D53 2.16551 -0.00003 0.00015 -0.00074 -0.00059 2.16491 D54 1.12509 0.00001 0.00021 0.00042 0.00063 1.12572 D55 -0.97685 0.00001 0.00040 0.00026 0.00065 -0.97620 D56 -3.06680 0.00002 0.00021 0.00049 0.00070 -3.06611 D57 -1.06864 -0.00000 0.00023 0.00032 0.00055 -1.06809 D58 3.11260 -0.00001 0.00042 0.00015 0.00057 3.11318 D59 1.02266 0.00000 0.00023 0.00038 0.00062 1.02327 D60 -3.11819 -0.00000 0.00028 0.00037 0.00065 -3.11754 D61 1.06305 -0.00000 0.00047 0.00021 0.00068 1.06373 D62 -1.02690 0.00001 0.00028 0.00043 0.00072 -1.02618 D63 1.92838 0.00001 -0.00132 0.00001 -0.00132 1.92707 D64 -1.24024 0.00001 -0.00064 -0.00059 -0.00123 -1.24147 D65 -2.17709 -0.00000 -0.00167 0.00035 -0.00132 -2.17841 D66 0.93747 -0.00000 -0.00098 -0.00025 -0.00123 0.93624 D67 -0.10993 -0.00000 -0.00178 0.00045 -0.00133 -0.11127 D68 3.00463 -0.00000 -0.00109 -0.00015 -0.00124 3.00339 D69 -0.00016 -0.00000 -0.00023 -0.00007 -0.00030 -0.00046 D70 -3.14114 -0.00001 0.00007 -0.00038 -0.00031 -3.14145 D71 3.13627 0.00001 -0.00075 0.00074 -0.00001 3.13626 D72 -0.00471 0.00000 -0.00045 0.00043 -0.00002 -0.00473 D73 3.14032 0.00001 -0.00014 0.00039 0.00025 3.14058 D74 0.00725 0.00001 -0.00005 0.00033 0.00027 0.00752 D75 0.00376 -0.00000 0.00038 -0.00040 -0.00003 0.00373 D76 -3.12931 -0.00000 0.00046 -0.00047 -0.00001 -3.12932 D77 -3.13882 -0.00001 0.00049 -0.00047 0.00001 -3.13880 D78 0.00289 -0.00000 0.00033 -0.00035 -0.00002 0.00287 D79 0.00218 -0.00000 0.00019 -0.00017 0.00003 0.00220 D80 -3.13930 -0.00000 0.00003 -0.00004 -0.00001 -3.13931 D81 -0.00042 -0.00000 -0.00005 0.00013 0.00007 -0.00034 D82 -3.14102 0.00000 -0.00016 0.00018 0.00003 -3.14099 D83 3.13247 0.00000 -0.00014 0.00019 0.00005 3.13252 D84 -0.00813 0.00000 -0.00024 0.00025 0.00001 -0.00813 D85 0.00165 0.00001 -0.00037 0.00069 0.00031 0.00197 D86 -3.13382 -0.00000 -0.00039 0.00007 -0.00032 -3.13414 D87 3.13821 0.00001 0.00013 0.00023 0.00037 3.13857 D88 0.00274 -0.00001 0.00012 -0.00039 -0.00027 0.00247 D89 -3.03370 -0.00002 -0.00218 -0.00097 -0.00315 -3.03685 D90 0.10847 -0.00002 -0.00212 -0.00094 -0.00306 0.10540 D91 0.11312 -0.00002 -0.00270 -0.00050 -0.00320 0.10992 D92 -3.02789 -0.00002 -0.00264 -0.00047 -0.00312 -3.03101 D93 -3.14152 -0.00000 0.00009 -0.00009 0.00001 -3.14151 D94 0.00151 0.00000 0.00016 -0.00014 0.00002 0.00153 D95 -0.00004 -0.00000 0.00026 -0.00021 0.00005 0.00000 D96 -3.14019 -0.00000 0.00032 -0.00027 0.00006 -3.14014 D97 3.14069 0.00000 -0.00016 0.00010 -0.00006 3.14064 D98 -0.00235 0.00000 -0.00023 0.00016 -0.00007 -0.00242 D99 -0.00187 0.00000 -0.00006 0.00005 -0.00001 -0.00188 D100 3.13827 -0.00000 -0.00013 0.00010 -0.00002 3.13824 D101 -3.13587 -0.00000 -0.00005 -0.00008 -0.00013 -3.13600 D102 0.01399 -0.00001 -0.00011 -0.00023 -0.00034 0.01365 D103 0.00515 -0.00000 -0.00010 -0.00011 -0.00021 0.00494 D104 -3.12817 -0.00001 -0.00016 -0.00026 -0.00042 -3.12859 D105 3.13693 0.00000 -0.00001 0.00010 0.00009 3.13702 D106 -0.00266 0.00000 0.00000 0.00007 0.00007 -0.00259 D107 -0.00411 0.00000 0.00005 0.00013 0.00017 -0.00393 D108 3.13949 0.00000 0.00006 0.00009 0.00015 3.13964 D109 -0.00269 0.00000 0.00009 0.00002 0.00011 -0.00259 D110 -3.14028 -0.00000 0.00002 -0.00004 -0.00002 -3.14030 D111 3.13075 0.00000 0.00015 0.00017 0.00032 3.13107 D112 -0.00683 0.00000 0.00007 0.00011 0.00019 -0.00664 D113 0.00063 -0.00000 0.00002 -0.00006 -0.00004 0.00059 D114 -3.13964 -0.00000 -0.00003 -0.00002 -0.00005 -3.13969 D115 3.14019 0.00000 0.00001 -0.00002 -0.00002 3.14017 D116 -0.00009 0.00000 -0.00004 0.00001 -0.00003 -0.00011 D117 -0.00087 0.00000 -0.00002 0.00005 0.00003 -0.00084 D118 -3.14082 -0.00000 -0.00004 -0.00001 -0.00005 -3.14087 D119 3.13673 0.00000 0.00005 0.00010 0.00016 3.13689 D120 -0.00321 0.00000 0.00003 0.00004 0.00007 -0.00314 D121 0.00190 -0.00000 -0.00004 -0.00003 -0.00006 0.00183 D122 -3.14135 0.00000 -0.00001 0.00003 0.00002 -3.14133 D123 -3.14101 -0.00000 0.00001 -0.00007 -0.00005 -3.14106 D124 -0.00107 0.00000 0.00004 -0.00001 0.00003 -0.00104 Item Value Threshold Converged? Maximum Force 0.000119 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.018564 0.000006 NO RMS Displacement 0.003498 0.000004 NO Predicted change in Energy=-7.198948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748174 -1.706388 2.573026 2 9 0 -3.563667 -1.103662 1.742876 3 9 0 -7.000404 -1.092844 -1.427181 4 8 0 -0.861333 0.272899 -1.258887 5 7 0 -2.120534 2.034662 0.717911 6 7 0 1.546995 -1.026297 0.237883 7 7 0 -1.815585 2.732220 -0.396270 8 7 0 -3.501810 3.731546 0.714592 9 7 0 8.639081 0.956615 -1.669805 10 6 0 -1.551071 -0.214969 -0.137894 11 6 0 -0.886505 -1.567557 0.265220 12 6 0 -1.422186 0.802681 1.018422 13 6 0 -3.027954 -0.455462 -0.472828 14 6 0 -0.803458 -2.520290 -0.928536 15 6 0 0.476586 -1.388302 0.876190 16 6 0 -3.961719 -0.884491 0.470566 17 6 0 -3.505715 -0.254795 -1.769259 18 6 0 2.647534 -0.971772 1.062177 19 6 0 -5.297669 -1.105669 0.182039 20 6 0 -4.838047 -0.463913 -2.110201 21 6 0 -3.128212 2.640724 1.363085 22 6 0 2.400114 -1.308356 2.369916 23 6 0 -5.713338 -0.886204 -1.122467 24 6 0 3.941804 -0.567775 0.495300 25 6 0 -2.673843 3.738062 -0.354616 26 6 0 5.123915 -0.610472 1.248774 27 6 0 4.003961 -0.125887 -0.833860 28 6 0 6.331971 -0.219080 0.697338 29 6 0 5.207372 0.267101 -1.396576 30 6 0 6.380696 0.223709 -0.632173 31 6 0 7.625331 0.627744 -1.205660 32 1 0 -1.531288 -2.011078 1.030486 33 1 0 -0.363221 1.031016 1.164559 34 1 0 -1.835805 0.407189 1.946156 35 1 0 -0.144910 -2.107899 -1.694297 36 1 0 -1.793585 -2.680581 -1.362917 37 1 0 -0.406405 -3.487300 -0.609131 38 1 0 -1.052601 1.228361 -1.321787 39 1 0 -2.797333 0.067552 -2.524088 40 1 0 -5.986041 -1.437138 0.950178 41 1 0 -5.197029 -0.305167 -3.120737 42 1 0 -3.544496 2.263331 2.286860 43 1 0 3.083015 -1.338695 3.206907 44 1 0 -2.693147 4.499371 -1.122393 45 1 0 5.107210 -0.959591 2.275985 46 1 0 3.090155 -0.094766 -1.416597 47 1 0 7.241124 -0.256841 1.287855 48 1 0 5.245467 0.609274 -2.425366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432201 0.000000 3 F 8.741770 4.675525 0.000000 4 O 4.603438 4.267097 6.291405 0.000000 5 N 5.066201 3.603090 6.180278 2.932086 0.000000 6 N 2.559986 5.328213 8.708323 3.119018 4.801111 7 N 5.923750 4.727126 6.525047 2.775422 1.349437 8 N 7.147535 4.943726 6.332621 4.777968 2.188001 9 N 9.346637 12.837375 15.775064 9.533844 11.073965 10 C 3.854860 2.894411 5.668170 1.403702 2.473364 11 C 2.831504 3.092873 6.361551 2.389731 3.834545 12 C 3.663698 2.957181 6.378911 2.404446 1.447679 13 C 5.010108 2.369914 4.134900 2.417157 2.905509 14 C 3.915473 4.094146 6.378745 2.813252 5.019270 15 C 1.747624 4.141958 7.829316 3.017974 4.299624 16 C 5.222925 1.351020 3.588657 3.734026 3.460143 17 C 6.249650 3.613727 3.610013 2.744394 3.653266 18 C 2.535723 6.249781 9.964651 4.387333 5.647268 19 C 6.529157 2.333019 2.342875 4.863928 4.499224 20 C 7.394742 4.108469 2.353266 4.133023 4.650372 21 C 5.948757 3.788705 6.059618 4.197627 1.341259 22 C 1.711312 6.000147 10.140716 5.128900 5.860132 23 C 7.488692 3.588671 1.338689 4.990400 4.982638 24 C 3.976513 7.627301 11.122210 5.182087 6.601074 25 C 7.065644 5.351032 6.573217 4.013758 2.087591 26 C 4.701254 8.715587 12.425479 6.549191 7.730498 27 C 4.970413 8.053857 11.062689 4.900078 6.677231 28 C 6.075284 9.989960 13.528831 7.470775 8.747836 29 C 6.287833 9.416278 12.283330 6.070269 7.829019 30 C 6.761943 10.309856 13.469194 7.269262 8.796203 31 C 8.186692 11.699800 14.728259 8.494246 10.033017 32 H 2.769154 2.336978 6.065848 3.302517 4.100356 33 H 3.272973 3.890264 7.435058 2.587653 2.072426 34 H 3.396634 2.304235 6.348431 3.352601 2.058719 35 H 4.378224 4.950813 6.935379 2.524092 5.184848 36 H 4.785523 3.907149 5.443896 3.098864 5.164325 37 H 3.825025 4.602388 7.062822 3.842947 5.932230 38 H 5.198568 4.597385 6.385567 0.976447 2.439461 39 H 6.457403 4.490656 4.496168 2.321853 3.852030 40 H 6.932228 2.570500 2.607547 5.836680 5.200912 41 H 8.350317 5.192321 2.596291 4.753831 5.447461 42 H 5.853851 3.410707 6.082870 4.871705 2.131093 43 H 2.447139 6.810068 11.100025 6.172393 6.682183 44 H 8.000641 6.353074 7.065283 4.608389 3.128801 45 H 4.432509 8.688445 12.661972 7.045414 7.977057 46 H 4.898908 7.434615 10.139806 3.971688 6.020122 47 H 6.775784 10.847473 14.522102 8.509778 9.654868 48 H 7.111389 9.894910 12.403827 6.226301 8.134488 6 7 8 9 10 6 N 0.000000 7 N 5.082867 0.000000 8 N 6.953758 2.253003 0.000000 9 N 7.607161 10.680576 12.680174 0.000000 10 C 3.224512 2.970294 4.484093 10.371045 0.000000 11 C 2.493117 4.448464 5.926402 10.042537 1.560014 12 C 3.573575 2.424713 3.604913 10.415342 1.545732 13 C 4.664882 3.411307 4.377846 11.812978 1.533363 14 C 3.019467 5.375553 7.004744 10.089594 2.549225 15 C 1.297790 4.883841 6.485876 8.866062 2.552738 16 C 5.515449 4.293936 4.645305 12.913211 2.574821 17 C 5.491239 3.696471 4.696855 12.205469 2.546285 18 C 1.376088 5.980473 7.749609 6.861563 4.431840 19 C 6.845352 5.214282 5.187232 14.209692 3.864285 20 C 6.826311 4.721027 5.231334 13.558939 3.841376 21 C 6.047370 2.196973 1.322880 12.268001 3.591001 22 C 2.313641 6.461436 7.935579 7.770081 4.805879 23 C 7.388005 5.367759 5.439601 14.480591 4.329481 24 C 2.451860 6.695699 8.598816 5.392203 5.540495 25 C 6.392624 1.322898 1.352323 11.723840 4.115098 26 C 3.740210 7.876320 9.671691 4.830140 6.828962 27 C 2.827729 6.498260 8.579865 4.832696 5.599169 28 C 4.874289 8.734347 10.597688 3.508330 7.927168 29 C 4.212208 7.509950 9.607771 3.510942 6.891533 30 C 5.067956 8.574806 10.572730 2.591165 7.959251 31 C 6.462649 9.706432 11.710432 1.162444 9.276672 32 H 3.327738 4.961384 6.079513 10.933215 2.142781 33 H 2.956381 2.727571 4.164862 9.438252 2.158669 34 H 4.051717 3.300475 3.917100 11.095057 2.193494 35 H 2.786705 5.282308 7.153365 9.303244 2.825396 36 H 4.056931 5.498482 6.953377 11.052778 2.763827 37 H 3.254188 6.380716 7.965270 10.133816 3.498640 38 H 3.778088 1.923621 4.051099 9.701735 1.932169 39 H 5.262906 3.548506 4.940667 11.502687 2.706826 40 H 7.577782 6.048898 5.739530 15.049537 4.727214 41 H 7.568502 5.299302 5.820530 13.969082 4.711528 42 H 6.398690 3.226171 2.151629 12.876423 3.999393 43 H 3.357388 7.317890 8.676341 7.740842 5.824536 44 H 7.096631 2.102426 2.148954 11.885714 4.949604 45 H 4.102858 8.288275 9.927736 5.631626 7.121376 46 H 2.446712 5.753191 7.914331 5.653326 4.815653 47 H 5.841028 9.684768 11.473730 3.489199 8.907144 48 H 4.842178 7.647391 9.804222 3.494015 7.218368 11 12 13 14 15 11 C 0.000000 12 C 2.544070 0.000000 13 C 2.523346 2.526903 0.000000 14 C 1.529592 3.900719 3.069132 0.000000 15 C 1.504471 2.902752 3.869347 2.485347 0.000000 16 C 3.156847 3.097729 1.394981 3.822033 4.485187 17 C 3.566890 3.637377 1.396158 3.625117 4.913447 18 C 3.671448 4.439957 5.902032 4.274364 2.218356 19 C 4.436060 4.400080 2.450148 4.840709 5.822692 20 C 4.740816 4.802150 2.440798 4.680056 6.165902 21 C 4.892871 2.531347 3.600971 6.106724 5.428138 22 C 3.911367 4.570885 6.186481 4.755149 2.436712 23 C 5.068356 5.084262 2.796222 5.178298 6.523948 24 C 4.936099 5.560953 7.037572 5.325142 3.581351 25 C 5.632793 3.473951 4.210108 6.557034 6.141636 26 C 6.165107 6.700859 8.333122 6.597108 4.726680 27 C 5.215654 5.808292 7.048886 5.371537 4.118293 28 C 7.356053 7.827774 9.435750 7.671596 5.973659 29 C 6.577452 7.076023 8.318414 6.642191 5.503287 30 C 7.538312 7.996539 9.434478 7.696066 6.303352 31 C 8.912586 9.318514 10.733260 9.001744 7.713825 32 H 1.094572 2.815899 2.630571 2.151000 2.107894 33 H 2.799145 1.093115 3.462868 4.145676 2.577116 34 H 2.761582 1.090039 2.831407 4.230807 3.117012 35 H 2.163709 4.178726 3.540407 1.090936 2.740708 36 H 2.170817 4.235779 2.695753 1.093037 3.440532 37 H 2.163424 4.699434 4.010380 1.093060 2.718758 38 H 3.219214 2.407151 2.730936 3.777447 3.743854 39 H 3.755674 3.870507 2.129413 3.635692 4.939631 40 H 5.146984 5.084311 3.426209 5.618002 6.463235 41 H 5.624851 5.710464 3.426208 5.386649 7.024139 42 H 5.082090 2.871695 3.908264 6.382405 5.611908 43 H 4.946008 5.447183 7.187802 5.796786 3.496881 44 H 6.480512 4.456899 5.008433 7.272150 6.978986 45 H 6.351175 6.878960 8.601804 6.902227 4.856532 46 H 4.561957 5.205377 6.200973 4.613198 3.709563 47 H 8.295909 8.732017 10.420817 8.645860 6.870855 48 H 7.041230 7.506975 8.567121 6.973103 6.134559 16 17 18 19 20 16 C 0.000000 17 C 2.370922 0.000000 18 C 6.636252 6.811281 0.000000 19 C 1.384532 2.782562 7.994924 0.000000 20 C 2.757751 1.391071 8.145908 2.424349 0.000000 21 C 3.730745 4.282302 6.819085 4.487412 4.962460 22 C 6.652827 7.288455 1.372839 8.005232 8.554268 23 C 2.367684 2.385502 8.642000 1.386608 1.385671 24 C 7.909905 7.790489 1.469592 9.260417 9.158886 25 C 4.869039 4.316959 7.246164 5.534817 5.042068 26 C 9.123017 9.149073 2.509546 10.487733 10.514032 27 C 8.107346 7.568806 2.479995 9.408100 8.940045 28 C 10.317667 10.142260 3.778192 11.674763 11.520049 29 C 9.427864 8.736656 3.759395 10.711322 10.097231 30 C 10.459908 9.963084 4.270421 11.781952 11.336559 31 C 11.804927 11.180192 5.699123 13.112374 12.543751 32 H 2.736732 3.849865 4.306241 3.965507 4.815837 33 H 4.135212 4.487300 3.617497 5.466218 5.743077 34 H 2.892285 4.126879 4.773183 4.169574 5.121162 35 H 4.555369 3.838570 4.084932 5.574587 4.990110 36 H 3.359822 2.996822 5.340846 4.140754 3.839375 37 H 4.536587 4.626090 4.295078 5.497507 5.570775 38 H 4.017417 2.901336 4.920861 5.072454 4.220780 39 H 3.351139 1.084195 6.602126 3.866685 2.149015 40 H 2.152517 3.865914 8.646833 1.083404 3.410422 41 H 3.841753 2.165543 8.915061 3.399892 1.084090 42 H 3.658112 4.774365 7.092741 4.342125 5.333411 43 H 7.571139 8.327570 2.219041 8.912912 9.580193 44 H 5.756107 4.866292 7.951644 6.316768 5.496412 45 H 9.247197 9.541657 2.742898 10.614493 10.880830 46 H 7.342614 6.607229 2.666342 8.598439 7.967041 47 H 11.250138 11.173204 4.654367 12.616048 12.549742 48 H 9.766782 8.818179 4.627302 10.995331 10.145359 21 22 23 24 25 21 C 0.000000 22 C 6.868139 0.000000 23 C 5.029917 8.843249 0.000000 24 C 7.812339 2.537608 9.794914 0.000000 25 C 2.088324 7.657313 5.586767 7.939104 0.000000 26 C 8.870228 3.027061 11.097066 1.402474 9.071143 27 C 7.959183 3.772895 9.751271 1.402068 7.729996 28 C 9.905391 4.409483 12.200255 2.423903 9.892940 29 C 9.095701 4.954718 10.984861 2.424433 8.674491 30 C 10.012110 5.215822 12.154750 2.801042 9.716604 31 C 11.237848 6.620885 13.424569 4.229764 10.792188 32 H 4.929508 4.212340 4.836330 5.685445 6.023002 33 H 3.205581 3.815962 6.126171 4.640827 3.869750 34 H 2.645556 4.589736 5.111220 6.036249 4.134075 35 H 6.387260 4.861506 5.729478 4.885443 6.508879 36 H 6.126059 5.779632 4.317647 6.388396 6.556714 37 H 6.989317 4.636708 5.932349 5.352599 7.577065 38 H 3.675795 5.655515 5.121874 5.609990 3.140453 39 H 4.673415 7.270341 3.373022 7.411904 4.265502 40 H 4.996662 8.506458 2.161886 9.976212 6.281388 41 H 5.750037 9.427102 2.144123 9.831733 5.510498 42 H 1.081240 6.935577 5.123178 8.201801 3.148058 43 H 7.603605 1.080661 9.814482 2.946973 8.461638 44 H 3.133919 8.477454 6.174623 8.503851 1.081409 45 H 9.034259 2.731086 11.341919 2.163916 9.462177 46 H 7.340138 4.035671 8.843890 2.145785 7.003002 47 H 10.766832 5.070693 13.191810 3.407394 10.814968 48 H 9.412633 5.896446 11.136849 3.408119 8.763149 26 27 28 29 30 26 C 0.000000 27 C 2.413811 0.000000 28 C 1.384438 2.787989 0.000000 29 C 2.788365 1.385384 2.426020 0.000000 30 C 2.411082 2.410760 1.402154 1.401030 0.000000 31 C 3.716787 3.717595 2.451794 2.452149 1.428723 32 H 6.804490 6.137484 8.071747 7.516002 8.387979 33 H 5.728022 4.940079 6.826905 6.178551 7.025696 34 H 7.068216 6.489648 8.286394 7.797425 8.613497 35 H 6.218076 4.677804 7.158041 5.863121 7.010566 36 H 7.678417 6.357507 8.736607 7.596273 8.705616 37 H 6.504797 5.549858 7.602226 6.799272 7.735429 38 H 6.938187 5.257460 7.791268 6.333788 7.532516 39 H 8.800022 7.010841 9.685244 8.086187 9.372297 40 H 11.144670 10.232415 12.380671 11.563053 12.577696 41 H 11.211946 9.482625 12.145080 10.561808 11.853961 42 H 9.191176 8.510374 10.306966 9.702981 10.544679 43 H 2.920593 4.318199 4.255254 5.318226 5.296634 44 H 9.635321 8.144172 10.345433 8.966911 10.042721 45 H 1.085047 3.403433 2.130850 3.873308 3.388118 46 H 3.392099 1.084247 3.872150 2.148012 3.397706 47 H 2.146895 3.872731 1.084756 3.408348 2.158187 48 H 3.873224 2.148183 3.408511 1.084870 2.157070 31 32 33 34 35 31 C 0.000000 32 H 9.788126 0.000000 33 H 8.342513 3.261394 0.000000 34 H 9.974752 2.603689 1.780044 0.000000 35 H 8.252221 3.058735 4.251294 4.736843 0.000000 36 H 9.984273 2.499082 4.712751 4.526154 1.776487 37 H 9.044237 2.476477 4.854176 4.872343 1.774461 38 H 8.699467 4.031910 2.587684 3.459362 3.477542 39 H 10.520647 4.307966 4.523194 4.585082 3.529375 40 H 13.934878 4.492291 6.144416 4.649513 6.446858 41 H 12.998106 5.794864 6.596579 6.121983 5.550539 42 H 11.816847 4.888972 3.591472 2.545774 6.820150 43 H 6.631007 5.145941 4.654380 5.369581 5.918866 44 H 11.021226 6.954909 4.763213 5.186230 7.104689 45 H 4.580657 6.835683 5.926500 7.083949 6.683301 46 H 4.597209 5.569400 4.455958 5.985412 3.820402 47 H 2.673522 8.949794 7.713614 9.124963 8.177600 48 H 2.674281 8.045718 6.672542 8.324389 6.080597 36 37 38 39 40 36 H 0.000000 37 H 1.772924 0.000000 38 H 3.978766 4.812787 0.000000 39 H 3.147708 4.692609 2.416009 0.000000 40 H 4.947044 6.145482 6.050252 4.949997 0.000000 41 H 4.507323 6.275685 4.771186 2.500690 4.298400 42 H 6.389744 7.162691 4.505890 5.340873 4.630479 43 H 6.816537 5.599527 6.648471 8.330687 9.346138 44 H 7.240081 8.323434 3.664786 4.649369 7.097946 45 H 7.989017 6.716633 7.461526 9.304705 11.182399 46 H 5.526322 4.938343 4.349952 5.992946 9.475280 47 H 9.722503 8.515816 8.820540 10.742754 13.284014 48 H 7.842206 7.212786 6.423925 8.061628 11.904994 41 42 43 44 45 41 H 0.000000 42 H 6.210487 0.000000 43 H 10.472173 7.599012 0.000000 44 H 5.774633 4.165055 9.283852 0.000000 45 H 11.650332 9.232517 2.260022 10.109146 0.000000 46 H 8.463202 7.955804 4.787923 7.391836 4.295533 47 H 13.196427 11.121101 4.705639 11.274777 2.454353 48 H 10.505497 10.109621 6.339817 8.936006 4.958141 46 47 48 46 H 0.000000 47 H 4.956901 0.000000 48 H 2.481664 4.303582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759462 0.0626049 0.0596890 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.7891800950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000039 -0.000162 -0.000189 Rot= 1.000000 -0.000051 0.000013 0.000015 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3539 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1623 759. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74760449 A.U. after 8 cycles NFock= 8 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 0.000037636 0.000001928 0.000059447 2 9 -0.000011627 0.000006747 -0.000010529 3 9 -0.000001938 -0.000002914 -0.000007009 4 8 0.000030515 -0.000081859 -0.000014335 5 7 -0.000024120 -0.000031549 -0.000074228 6 7 -0.000011401 0.000025061 -0.000058924 7 7 -0.000014166 0.000001920 0.000040594 8 7 -0.000099359 0.000062949 0.000009906 9 7 0.000034749 0.000023542 -0.000094262 10 6 0.000013956 0.000038510 -0.000042766 11 6 -0.000012004 -0.000039759 0.000040623 12 6 0.000027918 -0.000019346 0.000059275 13 6 0.000005156 -0.000023513 0.000058708 14 6 0.000003211 0.000013692 0.000004622 15 6 -0.000021155 0.000003599 -0.000038823 16 6 -0.000004878 0.000003963 -0.000016856 17 6 -0.000025222 -0.000003316 -0.000029063 18 6 0.000027479 -0.000008884 0.000022676 19 6 0.000017694 -0.000008582 0.000026507 20 6 0.000030514 0.000021656 -0.000017185 21 6 0.000049469 0.000047825 0.000025333 22 6 -0.000030677 -0.000017146 -0.000025154 23 6 -0.000014341 0.000001842 0.000015501 24 6 -0.000031741 0.000003824 0.000006974 25 6 0.000035141 -0.000020879 0.000036961 26 6 0.000004215 -0.000013823 0.000050871 27 6 0.000014969 0.000003646 -0.000041990 28 6 0.000080172 -0.000001451 0.000029467 29 6 -0.000031559 0.000010851 -0.000053244 30 6 -0.000030563 0.000010376 -0.000078998 31 6 -0.000044371 -0.000038302 0.000186433 32 1 0.000008621 0.000020292 -0.000027418 33 1 -0.000005583 -0.000003903 0.000025688 34 1 -0.000000600 0.000005168 -0.000014105 35 1 0.000004672 -0.000008512 -0.000021836 36 1 0.000011418 0.000004263 0.000005133 37 1 -0.000004227 0.000009384 0.000000408 38 1 -0.000015428 0.000023718 -0.000006318 39 1 -0.000013731 -0.000000925 -0.000007374 40 1 -0.000005360 -0.000002493 0.000003847 41 1 -0.000001895 0.000003037 -0.000008669 42 1 0.000014277 -0.000017006 -0.000019190 43 1 -0.000004623 -0.000011711 0.000006262 44 1 0.000001618 -0.000008867 0.000008455 45 1 0.000011032 0.000015843 -0.000022103 46 1 0.000017419 0.000007027 -0.000000012 47 1 -0.000010443 -0.000005422 0.000005444 48 1 -0.000010840 -0.000000500 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186433 RMS 0.000032796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151455 RMS 0.000022851 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.12D-07 DEPred=-7.20D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.42D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00368 0.00454 0.00678 0.00762 Eigenvalues --- 0.00986 0.01147 0.01274 0.01496 0.01640 Eigenvalues --- 0.01697 0.01706 0.01794 0.01828 0.01981 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02181 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02384 0.02443 0.02497 0.02540 Eigenvalues --- 0.02583 0.02872 0.03387 0.03875 0.04875 Eigenvalues --- 0.04915 0.05380 0.05623 0.05699 0.05832 Eigenvalues --- 0.05958 0.06713 0.07774 0.09340 0.12808 Eigenvalues --- 0.14480 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16014 0.16055 0.16126 0.16187 0.16977 Eigenvalues --- 0.17742 0.18803 0.20033 0.21894 0.22288 Eigenvalues --- 0.22563 0.23089 0.23285 0.23638 0.24172 Eigenvalues --- 0.24237 0.24603 0.24735 0.24938 0.24991 Eigenvalues --- 0.25000 0.25086 0.25182 0.25561 0.26021 Eigenvalues --- 0.26975 0.27693 0.29021 0.29583 0.29833 Eigenvalues --- 0.31623 0.32347 0.33508 0.33862 0.34431 Eigenvalues --- 0.34447 0.34482 0.34587 0.34814 0.35101 Eigenvalues --- 0.35391 0.35404 0.35440 0.35477 0.35483 Eigenvalues --- 0.35552 0.35623 0.35815 0.35852 0.35969 Eigenvalues --- 0.36360 0.40709 0.41296 0.41708 0.42369 Eigenvalues --- 0.42954 0.43096 0.45001 0.45833 0.46167 Eigenvalues --- 0.46746 0.47015 0.47348 0.47618 0.47714 Eigenvalues --- 0.48017 0.48178 0.48613 0.49668 0.52728 Eigenvalues --- 0.52992 0.53465 0.55508 0.56753 0.60535 Eigenvalues --- 0.62783 0.65354 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.85546149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05159 0.67013 -0.26780 -0.20870 -0.10761 RFO-DIIS coefs: -0.02964 -0.04462 -0.06335 Iteration 1 RMS(Cart)= 0.00322942 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30253 0.00005 -0.00037 0.00027 -0.00009 3.30244 R2 3.23391 -0.00004 0.00023 -0.00019 0.00004 3.23395 R3 2.55306 -0.00001 -0.00001 -0.00002 -0.00003 2.55303 R4 2.52976 0.00000 -0.00001 -0.00000 -0.00002 2.52974 R5 2.65261 0.00000 0.00015 -0.00013 0.00002 2.65263 R6 1.84522 0.00003 0.00010 -0.00001 0.00009 1.84530 R7 2.55007 -0.00005 0.00015 -0.00018 -0.00003 2.55004 R8 2.73572 0.00005 0.00020 -0.00010 0.00010 2.73582 R9 2.53461 0.00003 -0.00013 0.00014 0.00000 2.53462 R10 2.45247 0.00004 -0.00009 0.00010 0.00001 2.45248 R11 2.60043 0.00004 -0.00023 0.00022 -0.00002 2.60041 R12 2.49992 0.00001 0.00002 -0.00002 -0.00000 2.49991 R13 2.49988 0.00003 0.00000 -0.00003 -0.00003 2.49985 R14 2.55552 0.00002 -0.00025 0.00020 -0.00005 2.55547 R15 2.19670 0.00007 -0.00011 0.00010 -0.00000 2.19670 R16 2.94800 -0.00001 -0.00012 0.00017 0.00006 2.94806 R17 2.92101 0.00007 -0.00010 0.00015 0.00005 2.92106 R18 2.89764 0.00002 -0.00038 0.00048 0.00010 2.89773 R19 2.89051 -0.00001 -0.00010 0.00013 0.00003 2.89054 R20 2.84304 -0.00001 0.00005 -0.00001 0.00004 2.84308 R21 2.06844 -0.00003 0.00021 -0.00025 -0.00004 2.06840 R22 2.06569 -0.00000 0.00003 -0.00001 0.00002 2.06571 R23 2.05988 -0.00001 0.00016 -0.00016 -0.00000 2.05987 R24 2.63613 -0.00000 -0.00006 0.00015 0.00010 2.63623 R25 2.63836 0.00005 -0.00029 0.00026 -0.00003 2.63833 R26 2.06157 0.00001 -0.00010 0.00008 -0.00001 2.06156 R27 2.06554 -0.00001 0.00009 -0.00011 -0.00002 2.06552 R28 2.06558 -0.00001 0.00004 -0.00006 -0.00002 2.06557 R29 2.61639 -0.00001 0.00000 -0.00006 -0.00005 2.61633 R30 2.62874 -0.00002 0.00012 -0.00009 0.00003 2.62878 R31 2.04883 -0.00000 0.00003 -0.00002 0.00000 2.04883 R32 2.59429 0.00000 0.00005 -0.00004 0.00001 2.59430 R33 2.77713 0.00000 -0.00000 0.00006 0.00006 2.77719 R34 2.62031 0.00002 -0.00001 0.00007 0.00006 2.62037 R35 2.04734 0.00001 -0.00004 0.00006 0.00001 2.04735 R36 2.61854 0.00002 -0.00012 0.00008 -0.00004 2.61850 R37 2.04863 0.00001 -0.00006 0.00007 0.00001 2.04865 R38 2.04325 -0.00002 0.00009 -0.00009 -0.00000 2.04324 R39 2.04215 0.00000 -0.00005 0.00006 0.00000 2.04216 R40 2.65029 0.00005 -0.00015 0.00018 0.00003 2.65032 R41 2.64952 0.00005 -0.00027 0.00035 0.00008 2.64961 R42 2.04357 -0.00001 0.00005 -0.00006 -0.00001 2.04356 R43 2.61621 0.00001 -0.00002 -0.00004 -0.00006 2.61615 R44 2.05044 -0.00003 0.00011 -0.00011 0.00001 2.05045 R45 2.61800 -0.00002 0.00012 -0.00015 -0.00004 2.61796 R46 2.04893 -0.00002 0.00008 -0.00011 -0.00003 2.04890 R47 2.64969 0.00003 -0.00016 0.00022 0.00007 2.64975 R48 2.04989 -0.00000 0.00002 -0.00000 0.00002 2.04991 R49 2.64756 0.00004 -0.00017 0.00017 0.00001 2.64757 R50 2.05011 -0.00000 0.00000 0.00002 0.00003 2.05013 R51 2.69989 -0.00005 0.00023 -0.00027 -0.00004 2.69985 A1 1.56324 -0.00001 0.00005 -0.00003 0.00003 1.56326 A2 1.87055 -0.00000 0.00003 -0.00043 -0.00040 1.87015 A3 2.09704 0.00006 0.00039 -0.00016 0.00022 2.09726 A4 1.91066 -0.00002 -0.00028 0.00029 0.00001 1.91068 A5 2.27457 -0.00003 -0.00005 -0.00011 -0.00016 2.27441 A6 1.95635 -0.00003 0.00016 -0.00013 0.00002 1.95637 A7 1.79305 0.00001 0.00048 -0.00051 -0.00002 1.79302 A8 1.79123 -0.00008 0.00051 -0.00051 -0.00000 1.79122 A9 1.87379 -0.00003 0.00010 -0.00032 -0.00021 1.87358 A10 1.90458 0.00006 0.00008 -0.00018 -0.00010 1.90447 A11 1.93194 -0.00001 0.00021 -0.00006 0.00015 1.93209 A12 1.91984 -0.00004 0.00043 -0.00031 0.00012 1.91996 A13 1.90791 0.00003 -0.00046 0.00047 0.00002 1.90793 A14 1.92513 -0.00001 -0.00035 0.00037 0.00002 1.92515 A15 1.94068 0.00002 -0.00036 0.00030 -0.00005 1.94063 A16 1.96882 -0.00001 0.00016 -0.00017 -0.00001 1.96881 A17 1.85567 -0.00001 0.00027 -0.00025 0.00002 1.85570 A18 1.91980 -0.00001 0.00019 -0.00011 0.00008 1.91988 A19 1.90206 -0.00000 -0.00010 0.00014 0.00004 1.90210 A20 1.87347 0.00001 -0.00016 0.00008 -0.00008 1.87339 A21 1.94417 0.00010 0.00023 -0.00014 0.00009 1.94426 A22 1.89369 -0.00002 0.00029 -0.00014 0.00015 1.89383 A23 1.87800 -0.00004 -0.00025 0.00001 -0.00024 1.87776 A24 1.89474 -0.00001 -0.00018 0.00025 0.00006 1.89480 A25 1.94569 -0.00003 -0.00020 0.00011 -0.00008 1.94561 A26 1.90668 0.00001 0.00013 -0.00011 0.00002 1.90670 A27 2.14747 0.00001 -0.00051 0.00041 -0.00010 2.14737 A28 2.10584 0.00000 0.00028 -0.00020 0.00008 2.10592 A29 2.02987 -0.00001 0.00023 -0.00021 0.00002 2.02989 A30 1.92318 0.00003 -0.00042 0.00044 0.00002 1.92320 A31 1.93084 -0.00001 -0.00002 -0.00004 -0.00006 1.93078 A32 1.92059 -0.00001 0.00016 -0.00017 -0.00001 1.92058 A33 1.90001 -0.00001 0.00006 -0.00005 0.00000 1.90002 A34 1.89680 -0.00001 0.00011 -0.00007 0.00004 1.89684 A35 1.89172 0.00000 0.00012 -0.00011 0.00001 1.89173 A36 1.98247 0.00001 -0.00002 0.00002 -0.00001 1.98246 A37 2.10996 -0.00001 0.00014 -0.00006 0.00008 2.11003 A38 2.19048 0.00000 -0.00011 0.00004 -0.00007 2.19042 A39 2.08237 0.00000 -0.00019 0.00023 0.00004 2.08241 A40 2.04275 -0.00002 0.00036 -0.00035 0.00000 2.04275 A41 2.15806 0.00002 -0.00016 0.00012 -0.00004 2.15802 A42 2.13380 0.00001 -0.00012 0.00013 0.00001 2.13380 A43 2.05515 0.00001 -0.00006 0.00008 0.00002 2.05517 A44 2.09421 -0.00002 0.00018 -0.00021 -0.00003 2.09418 A45 2.00067 0.00000 -0.00004 0.00003 -0.00001 2.00066 A46 2.07622 0.00003 -0.00024 0.00030 0.00006 2.07628 A47 2.20628 -0.00003 0.00028 -0.00033 -0.00005 2.20623 A48 2.04882 -0.00000 0.00004 -0.00002 0.00002 2.04884 A49 2.11088 0.00000 0.00001 0.00003 0.00004 2.11092 A50 2.12349 0.00000 -0.00005 -0.00000 -0.00006 2.12343 A51 2.06702 -0.00000 0.00003 -0.00005 -0.00002 2.06700 A52 2.12187 0.00000 -0.00001 0.00002 0.00001 2.12188 A53 2.09429 0.00000 -0.00002 0.00003 0.00001 2.09431 A54 1.92727 0.00005 -0.00011 0.00010 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-0.00001 0.00063 -0.00013 0.00050 1.06423 D62 -1.02618 0.00000 0.00039 0.00015 0.00054 -1.02564 D63 1.92707 -0.00001 -0.00168 0.00010 -0.00158 1.92548 D64 -1.24147 -0.00001 -0.00124 -0.00018 -0.00142 -1.24289 D65 -2.17841 -0.00000 -0.00189 0.00029 -0.00160 -2.18001 D66 0.93624 0.00000 -0.00145 0.00001 -0.00144 0.93480 D67 -0.11127 0.00000 -0.00200 0.00044 -0.00155 -0.11282 D68 3.00339 0.00000 -0.00156 0.00016 -0.00139 3.00199 D69 -0.00046 0.00000 -0.00020 -0.00002 -0.00023 -0.00068 D70 -3.14145 0.00000 0.00000 -0.00017 -0.00017 3.14156 D71 3.13626 0.00001 -0.00057 0.00044 -0.00013 3.13614 D72 -0.00473 0.00000 -0.00036 0.00029 -0.00007 -0.00480 D73 3.14058 0.00000 -0.00014 0.00029 0.00014 3.14072 D74 0.00752 0.00000 -0.00006 0.00022 0.00015 0.00768 D75 0.00373 -0.00000 0.00022 -0.00017 0.00005 0.00378 D76 -3.12932 0.00000 0.00030 -0.00024 0.00006 -3.12926 D77 -3.13880 -0.00001 0.00042 -0.00034 0.00008 -3.13872 D78 0.00287 -0.00000 0.00026 -0.00023 0.00004 0.00290 D79 0.00220 -0.00000 0.00022 -0.00019 0.00003 0.00223 D80 -3.13931 -0.00000 0.00006 -0.00008 -0.00002 -3.13933 D81 -0.00034 -0.00000 0.00006 -0.00004 0.00002 -0.00033 D82 -3.14099 0.00000 -0.00013 0.00014 0.00000 -3.14099 D83 3.13252 -0.00000 -0.00002 0.00003 0.00001 3.13253 D84 -0.00813 0.00000 -0.00022 0.00021 -0.00001 -0.00813 D85 0.00197 -0.00000 -0.00050 0.00052 0.00001 0.00198 D86 -3.13414 -0.00000 -0.00062 0.00018 -0.00044 -3.13457 D87 3.13857 -0.00000 0.00020 0.00003 0.00023 3.13881 D88 0.00247 -0.00000 0.00008 -0.00030 -0.00022 0.00225 D89 -3.03685 -0.00001 -0.00256 -0.00077 -0.00333 -3.04017 D90 0.10540 -0.00002 -0.00243 -0.00087 -0.00330 0.10210 D91 0.10992 -0.00001 -0.00328 -0.00027 -0.00355 0.10637 D92 -3.03101 -0.00002 -0.00316 -0.00037 -0.00352 -3.03454 D93 -3.14151 -0.00000 0.00017 -0.00017 -0.00000 -3.14151 D94 0.00153 0.00000 0.00009 -0.00004 0.00004 0.00158 D95 0.00000 -0.00000 0.00032 -0.00028 0.00004 0.00005 D96 -3.14014 -0.00000 0.00025 -0.00016 0.00009 -3.14005 D97 3.14064 0.00000 -0.00030 0.00028 -0.00002 3.14062 D98 -0.00242 0.00000 -0.00022 0.00016 -0.00007 -0.00249 D99 -0.00188 0.00000 -0.00011 0.00010 -0.00001 -0.00189 D100 3.13824 -0.00000 -0.00003 -0.00002 -0.00005 3.13819 D101 -3.13600 -0.00000 -0.00002 -0.00014 -0.00017 -3.13617 D102 0.01365 -0.00001 -0.00011 -0.00029 -0.00040 0.01326 D103 0.00494 -0.00000 -0.00015 -0.00005 -0.00020 0.00474 D104 -3.12859 -0.00000 -0.00023 -0.00019 -0.00042 -3.12901 D105 3.13702 0.00000 -0.00004 0.00016 0.00013 3.13715 D106 -0.00259 0.00000 -0.00002 0.00014 0.00012 -0.00247 D107 -0.00393 0.00000 0.00009 0.00007 0.00015 -0.00378 D108 3.13964 0.00000 0.00010 0.00004 0.00014 3.13979 D109 -0.00259 0.00000 0.00012 0.00000 0.00012 -0.00247 D110 -3.14030 -0.00000 0.00001 -0.00004 -0.00003 -3.14033 D111 3.13107 0.00000 0.00020 0.00015 0.00034 3.13141 D112 -0.00664 0.00000 0.00009 0.00010 0.00020 -0.00645 D113 0.00059 -0.00000 0.00001 -0.00005 -0.00004 0.00055 D114 -3.13969 -0.00000 -0.00003 -0.00002 -0.00004 -3.13973 D115 3.14017 -0.00000 -0.00001 -0.00002 -0.00003 3.14014 D116 -0.00011 -0.00000 -0.00004 0.00001 -0.00003 -0.00014 D117 -0.00084 -0.00000 -0.00002 0.00002 -0.00000 -0.00084 D118 -3.14087 -0.00000 -0.00008 -0.00001 -0.00009 -3.14096 D119 3.13689 0.00000 0.00009 0.00006 0.00015 3.13703 D120 -0.00314 0.00000 0.00003 0.00003 0.00006 -0.00308 D121 0.00183 0.00000 -0.00004 0.00000 -0.00004 0.00179 D122 -3.14133 0.00000 0.00002 0.00003 0.00005 -3.14128 D123 -3.14106 0.00000 -0.00001 -0.00003 -0.00004 -3.14110 D124 -0.00104 0.00000 0.00005 -0.00000 0.00005 -0.00099 Item Value Threshold Converged? Maximum Force 0.000151 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.019365 0.000006 NO RMS Displacement 0.003229 0.000004 NO Predicted change in Energy=-7.258329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747975 -1.704118 2.573010 2 9 0 -3.564180 -1.105099 1.741700 3 9 0 -6.999799 -1.093544 -1.429502 4 8 0 -0.861037 0.274502 -1.258024 5 7 0 -2.122464 2.034454 0.719465 6 7 0 1.547431 -1.026046 0.237547 7 7 0 -1.820002 2.731707 -0.395564 8 7 0 -3.502311 3.732484 0.719909 9 7 0 8.639306 0.952796 -1.673241 10 6 0 -1.551237 -0.214358 -0.137732 11 6 0 -0.886135 -1.566934 0.264659 12 6 0 -1.423297 0.802698 1.019249 13 6 0 -3.027910 -0.455338 -0.473476 14 6 0 -0.802664 -2.518908 -0.929697 15 6 0 0.476832 -1.387452 0.875889 16 6 0 -3.961862 -0.885252 0.469407 17 6 0 -3.505280 -0.254164 -1.769956 18 6 0 2.647789 -0.970965 1.062031 19 6 0 -5.297608 -1.106699 0.180280 20 6 0 -4.837435 -0.463561 -2.111487 21 6 0 -3.127627 2.641562 1.367578 22 6 0 2.400033 -1.306434 2.369996 23 6 0 -5.712908 -0.886637 -1.124277 24 6 0 3.942352 -0.567836 0.495114 25 6 0 -2.677364 3.738213 -0.351604 26 6 0 5.123580 -0.606389 1.250224 27 6 0 4.005700 -0.131029 -0.835715 28 6 0 6.331926 -0.216114 0.698715 29 6 0 5.209423 0.260841 -1.398497 30 6 0 6.381856 0.221489 -0.632503 31 6 0 7.626823 0.624444 -1.205977 32 1 0 -1.530739 -2.011145 1.029645 33 1 0 -0.364511 1.031535 1.165965 34 1 0 -1.837095 0.406383 1.946550 35 1 0 -0.143883 -2.106021 -1.694980 36 1 0 -1.792656 -2.678894 -1.364473 37 1 0 -0.405738 -3.486116 -0.610766 38 1 0 -1.054864 1.229454 -1.321548 39 1 0 -2.796761 0.068807 -2.524392 40 1 0 -5.986178 -1.438866 0.947950 41 1 0 -5.196119 -0.304414 -3.122074 42 1 0 -3.541609 2.264699 2.292602 43 1 0 3.082798 -1.336517 3.207111 44 1 0 -2.698299 4.499336 -1.119516 45 1 0 5.105957 -0.951160 2.278891 46 1 0 3.092580 -0.102986 -1.419651 47 1 0 7.240379 -0.250620 1.290522 48 1 0 5.248427 0.599027 -2.428586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432221 0.000000 3 F 8.741905 4.675482 0.000000 4 O 4.602247 4.267156 6.291689 0.000000 5 N 5.064777 3.602818 6.179873 2.932421 0.000000 6 N 2.559941 5.328911 8.708545 3.119115 4.802816 7 N 5.923132 4.725583 6.521646 2.775123 1.349421 8 N 7.145317 4.944703 6.335845 4.779768 2.187986 9 N 9.346815 12.838295 15.774300 9.533573 11.077487 10 C 3.854073 2.894412 5.668198 1.403714 2.473508 11 C 2.831540 3.093035 6.361696 2.389578 3.834756 12 C 3.662338 2.957195 6.378832 2.404391 1.447732 13 C 5.009774 2.369974 4.134876 2.417337 2.905513 14 C 3.916289 4.094042 6.378554 2.813244 5.019433 15 C 1.747574 4.142357 7.829509 3.017543 4.300029 16 C 5.222858 1.351004 3.588636 3.734188 3.459855 17 C 6.249312 3.613763 3.610004 2.744737 3.653378 18 C 2.535718 6.250480 9.964875 4.386993 5.648470 19 C 6.529253 2.332983 2.342867 4.864113 4.498789 20 C 7.394613 4.108503 2.353253 4.133386 4.650316 21 C 5.946283 3.790516 6.063694 4.199307 1.341261 22 C 1.711334 6.000594 10.140925 5.128008 5.859929 23 C 7.488739 3.588673 1.338679 4.990669 4.982313 24 C 3.976536 7.628280 11.122553 5.182236 6.603351 25 C 7.064366 5.350330 6.572000 4.014714 2.087557 26 C 4.701138 8.715930 12.425562 6.548506 7.730519 27 C 4.970592 8.055741 11.063455 4.901829 6.682986 28 C 6.075167 9.990547 13.529009 7.470492 8.748840 29 C 6.287961 9.418213 12.284154 6.072101 7.835052 30 C 6.761945 10.311174 13.469715 7.270048 8.799894 31 C 8.186666 11.701225 14.728867 8.495231 10.037134 32 H 2.769256 2.337268 6.066302 3.302440 4.100393 33 H 3.271268 3.890316 7.435016 2.587539 2.072585 34 H 3.395476 2.304205 6.348308 3.352517 2.058588 35 H 4.378662 4.950863 6.935357 2.524308 5.185351 36 H 4.786310 3.906845 5.443520 3.098675 5.164031 37 H 3.826617 4.602074 7.062320 3.842979 5.932399 38 H 5.198428 4.596769 6.383590 0.976492 2.439985 39 H 6.456928 4.490715 4.496151 2.322289 3.852409 40 H 6.932532 2.570509 2.607480 5.836867 5.200427 41 H 8.350174 5.192361 2.596302 4.754236 5.447484 42 H 5.850698 3.414607 6.090233 4.873735 2.131136 43 H 2.447165 6.810529 11.100270 6.171438 6.681810 44 H 7.999650 6.351850 7.062529 4.609115 3.128751 45 H 4.432320 8.688127 12.661824 7.043936 7.974695 46 H 4.899197 7.437124 10.140879 3.974885 6.028362 47 H 6.775599 10.847682 14.522112 8.509042 9.654559 48 H 7.111575 9.897341 12.404918 6.229052 8.142525 6 7 8 9 10 6 N 0.000000 7 N 5.085386 0.000000 8 N 6.955298 2.252997 0.000000 9 N 7.606682 10.686164 12.683560 0.000000 10 C 3.225123 2.969514 4.485510 10.371460 0.000000 11 C 2.493099 4.448182 5.927517 10.041839 1.560045 12 C 3.574995 2.424902 3.604934 10.417678 1.545761 13 C 4.665299 3.409160 4.380306 11.812968 1.533415 14 C 3.018948 5.374870 7.006367 10.087437 2.549219 15 C 1.297798 4.884620 6.486266 8.865710 2.552770 16 C 5.515967 4.291635 4.647302 12.913512 2.574846 17 C 5.491427 3.693852 4.700298 12.204797 2.546375 18 C 1.376079 5.982936 7.750046 6.861548 4.432122 19 C 6.845754 5.211401 5.189603 14.209667 3.864286 20 C 6.826483 4.717948 5.235088 13.558048 3.841473 21 C 6.048511 2.196970 1.322866 12.270257 3.592665 22 C 2.313630 6.462477 7.934176 7.770484 4.805608 23 C 7.388270 5.364527 5.442797 14.480018 4.329519 24 C 2.451926 6.699628 8.600366 5.392167 5.541205 25 C 6.394854 1.322896 1.352298 11.729121 4.115425 26 C 3.740383 7.878125 9.670215 4.830945 6.828857 27 C 2.827725 6.505982 8.585856 4.831815 5.601220 28 C 4.874429 8.737336 10.597362 3.509491 7.927415 29 C 4.212232 7.518236 9.614273 3.509755 6.893610 30 C 5.068037 8.580666 10.576051 2.591143 7.960448 31 C 6.462730 9.712870 11.714375 1.162442 9.278013 32 H 3.327608 4.960801 6.080486 10.932536 2.142809 33 H 2.958229 2.728996 4.164118 9.441186 2.158748 34 H 4.053093 3.300443 3.916700 11.097587 2.193460 35 H 2.785957 5.282185 7.155338 9.300605 2.825607 36 H 4.056422 5.496739 6.955094 11.050354 2.763533 37 H 3.253683 6.380265 7.966658 10.131417 3.498618 38 H 3.780212 1.923447 4.052493 9.704492 1.931941 39 H 5.262986 3.546407 4.944271 11.501718 2.706965 40 H 7.578283 6.046134 5.741469 15.049767 4.727244 41 H 7.568572 5.296231 5.824634 13.967773 4.711643 42 H 6.399264 3.226184 2.151581 12.877254 4.001728 43 H 3.357387 7.318960 8.674365 7.741677 5.824216 44 H 7.099134 2.102385 2.148949 11.892259 4.949603 45 H 4.103144 8.287649 9.923165 5.632845 7.120475 46 H 2.446595 5.763480 7.923454 5.652004 4.818791 47 H 5.841207 9.686469 11.471535 3.491289 8.906949 48 H 4.842158 7.657950 9.813612 3.491956 7.221151 11 12 13 14 15 11 C 0.000000 12 C 2.544230 0.000000 13 C 2.523428 2.526987 0.000000 14 C 1.529610 3.900851 3.068904 0.000000 15 C 1.504491 2.903066 3.869475 2.485446 0.000000 16 C 3.157009 3.097711 1.395034 3.821891 4.485469 17 C 3.566924 3.637482 1.396143 3.624808 4.913456 18 C 3.671458 4.440884 5.902306 4.274194 2.218371 19 C 4.436218 4.399994 2.450142 4.840548 5.822959 20 C 4.740915 4.802214 2.440805 4.679792 6.165989 21 C 4.894094 2.531303 3.604194 6.108466 5.428335 22 C 3.911420 4.570646 6.186458 4.755559 2.436724 23 C 5.068499 5.084222 2.796207 5.178094 6.524136 24 C 4.936152 5.562667 7.038137 5.324655 3.581423 25 C 5.633193 3.474071 4.209942 6.557457 6.142322 26 C 6.165279 6.700782 8.333112 6.597739 4.726781 27 C 5.215620 5.812636 7.050394 5.369466 4.118385 28 C 7.356190 7.828423 9.435984 7.671830 5.973739 29 C 6.577437 7.080401 8.319990 6.640179 5.503374 30 C 7.538373 7.999157 9.435417 7.695157 6.303432 31 C 8.912652 9.321378 10.734329 9.000736 7.713901 32 H 1.094550 2.815912 2.630861 2.151031 2.107836 33 H 2.799373 1.093124 3.462984 4.146012 2.577498 34 H 2.761714 1.090037 2.831453 4.230859 3.117437 35 H 2.163733 4.179065 3.540401 1.090929 2.740620 36 H 2.170785 4.235568 2.695167 1.093028 3.440584 37 H 2.163425 4.699606 4.010018 1.093050 2.719092 38 H 3.219365 2.407736 2.729590 3.777217 3.744732 39 H 3.755655 3.870709 2.129416 3.635346 4.939535 40 H 5.147206 5.084248 3.426241 5.617905 6.463616 41 H 5.624934 5.710555 3.426220 5.386366 7.024176 42 H 5.083848 2.871606 3.913269 6.384976 5.611875 43 H 4.946064 5.446822 7.187764 5.797245 3.496892 44 H 6.480704 4.457027 5.007476 7.272222 6.979783 45 H 6.351494 6.877054 8.601230 6.903960 4.856703 46 H 4.561822 5.211683 6.203209 4.609735 3.709649 47 H 8.296103 8.731687 10.420718 8.646679 6.870945 48 H 7.041151 7.512719 8.569241 6.970214 6.134637 16 17 18 19 20 16 C 0.000000 17 C 2.370968 0.000000 18 C 6.636719 6.811330 0.000000 19 C 1.384504 2.782566 7.995327 0.000000 20 C 2.757801 1.391089 8.145997 2.424372 0.000000 21 C 3.733774 4.286253 6.819027 4.490874 4.966802 22 C 6.653070 7.288292 1.372843 8.005525 8.554243 23 C 2.367698 2.385486 8.642240 1.386639 1.385651 24 C 7.910626 7.790774 1.469626 9.261013 9.159143 25 C 4.868308 4.316972 7.247894 5.533692 5.041627 26 C 9.123196 9.148923 2.509557 10.487910 10.513959 27 C 8.108898 7.569861 2.480091 9.409342 8.940873 28 C 10.318062 10.142308 3.778182 11.675101 11.520117 29 C 9.429478 8.737807 3.759456 10.712628 10.098142 30 C 10.460956 9.963710 4.270439 11.782809 11.337072 31 C 11.806088 11.180955 5.699120 13.113332 12.544379 32 H 2.737126 3.850138 4.306173 3.965948 4.816219 33 H 4.135239 4.487437 3.618668 5.466175 5.743175 34 H 2.892214 4.126934 4.774270 4.169445 5.121182 35 H 4.555416 3.838487 4.084471 5.574596 4.990048 36 H 3.359423 2.996133 5.340646 4.140380 3.838803 37 H 4.536219 4.625624 4.295144 5.497069 5.570273 38 H 4.016234 2.899436 4.922696 5.070894 4.218785 39 H 3.351197 1.084197 6.602021 3.866691 2.149013 40 H 2.152521 3.865926 8.647389 1.083412 3.410423 41 H 3.841810 2.165568 8.915039 3.399926 1.084098 42 H 3.663720 4.780206 7.091719 4.348766 5.340278 43 H 7.571387 8.327392 2.219060 8.913234 9.580169 44 H 5.754569 4.865189 7.953867 6.314547 5.494566 45 H 9.246832 9.541088 2.742941 10.614260 10.880451 46 H 7.344769 6.608882 2.666452 8.600144 7.968299 47 H 11.250209 11.172992 4.654351 12.616126 12.549606 48 H 9.768872 8.819814 4.627374 10.997024 10.146638 21 22 23 24 25 21 C 0.000000 22 C 6.866334 0.000000 23 C 5.034005 8.843415 0.000000 24 C 7.813195 2.537609 9.795310 0.000000 25 C 2.088292 7.657384 5.585767 7.942268 0.000000 26 C 8.868222 3.026824 11.097129 1.402490 9.071722 27 C 7.964051 3.773106 9.752207 1.402112 7.737489 28 C 9.904384 4.409282 12.200448 2.423887 9.894805 29 C 9.100846 4.954853 10.985864 2.424445 8.682713 30 C 10.014357 5.215791 12.155374 2.801024 9.721919 31 C 11.240558 6.620817 13.425292 4.229725 10.798230 32 H 4.930713 4.212378 4.836779 5.685384 6.023098 33 H 3.204316 3.815559 6.126169 4.642962 3.870195 34 H 2.645128 4.589805 5.111145 6.038028 4.133842 35 H 6.389173 4.861573 5.729453 4.884654 6.509858 36 H 6.128090 5.780013 4.317204 6.387875 6.556513 37 H 6.990776 4.637705 5.931866 5.352123 7.577491 38 H 3.677198 5.656372 5.119973 5.612725 3.141205 39 H 4.677175 7.270007 3.372997 7.412043 4.266123 40 H 4.999730 8.506956 2.161887 9.976947 6.280067 41 H 5.754512 9.427004 2.144119 9.831841 5.510215 42 H 1.081238 6.932683 5.130353 8.201456 3.148013 43 H 7.601208 1.080664 9.814671 2.946970 8.461489 44 H 3.133893 8.478010 6.172244 8.507732 1.081405 45 H 9.029398 2.730667 11.341673 2.163971 9.459904 46 H 7.347935 4.036005 8.845223 2.145815 7.013400 47 H 10.764116 5.070400 13.191794 3.407387 10.815220 48 H 9.420248 5.896653 11.138190 3.408140 8.774195 26 27 28 29 30 26 C 0.000000 27 C 2.413869 0.000000 28 C 1.384405 2.788018 0.000000 29 C 2.788401 1.385365 2.426066 0.000000 30 C 2.411079 2.410744 1.402189 1.401033 0.000000 31 C 3.716732 3.717576 2.451765 2.452161 1.428701 32 H 6.804555 6.137309 8.071751 7.515822 8.387882 33 H 5.727917 4.945404 6.827680 6.183783 7.028807 34 H 7.068351 6.493694 8.287189 7.801534 8.616082 35 H 6.218465 4.675251 7.158047 5.860702 7.009383 36 H 7.678948 6.355480 8.736754 7.594229 8.704634 37 H 6.506111 5.546891 7.602880 6.796341 7.734226 38 H 6.939561 5.262724 7.793318 6.339198 7.536285 39 H 8.799740 7.011779 9.685171 8.087243 9.372810 40 H 11.145005 10.233744 12.381153 11.564441 12.578668 41 H 11.211797 9.483194 12.145043 10.562459 11.854284 42 H 9.187774 8.513973 10.304446 9.706710 10.545430 43 H 2.920151 4.318493 4.254901 5.318431 5.296584 44 H 9.636695 8.152572 10.348256 8.976343 10.049198 45 H 1.085049 3.403519 2.130786 3.873348 3.388103 46 H 3.392139 1.084230 3.872162 2.147986 3.397679 47 H 2.146866 3.872769 1.084764 3.408401 2.158235 48 H 3.873274 2.148160 3.408583 1.084884 2.157107 31 32 33 34 35 31 C 0.000000 32 H 9.788017 0.000000 33 H 8.345852 3.261376 0.000000 34 H 9.977561 2.603653 1.780065 0.000000 35 H 8.250966 3.058750 4.251816 4.737075 0.000000 36 H 9.983173 2.499258 4.712748 4.525901 1.776476 37 H 9.042844 2.476310 4.854651 4.872391 1.774472 38 H 8.703510 4.031878 2.589108 3.459739 3.477748 39 H 10.521314 4.308154 4.523430 4.585219 3.529244 40 H 13.935941 4.492785 6.144392 4.649412 6.446905 41 H 12.998541 5.795232 6.596702 6.122028 5.550448 42 H 11.817968 4.890961 3.589423 2.545281 6.822649 43 H 6.630903 5.145989 4.653803 5.369550 5.918962 44 H 11.028618 6.954744 4.763994 5.186010 7.105417 45 H 4.580568 6.835928 5.924162 7.082326 6.684772 46 H 4.597192 5.569129 4.463633 5.991032 3.816104 47 H 2.673497 8.949862 7.713222 9.124833 8.178207 48 H 2.674357 8.045461 6.679291 8.329678 6.077209 36 37 38 39 40 36 H 0.000000 37 H 1.772914 0.000000 38 H 3.977607 4.812813 0.000000 39 H 3.146982 4.692167 2.414154 0.000000 40 H 4.946777 6.145090 6.048835 4.950012 0.000000 41 H 4.506759 6.275161 4.769134 2.500687 4.298403 42 H 6.393133 7.164852 4.507517 5.346042 4.636853 43 H 6.816994 5.600611 6.649301 8.330323 9.346690 44 H 7.239280 8.323587 3.665218 4.648974 7.095549 45 H 7.990621 6.719740 7.461498 9.304021 11.182340 46 H 5.523031 4.933365 4.357329 5.994523 9.477023 47 H 9.723232 8.517420 8.821825 10.742430 13.284243 48 H 7.839256 7.208498 6.430743 8.063210 11.906735 41 42 43 44 45 41 H 0.000000 42 H 6.217432 0.000000 43 H 10.472072 7.595252 0.000000 44 H 5.772813 4.165012 9.284286 0.000000 45 H 11.649956 9.226176 2.259040 10.107595 0.000000 46 H 8.464122 7.962362 4.788383 7.403089 4.295613 47 H 13.196227 11.116756 4.705100 11.275979 2.454259 48 H 10.506459 10.115770 6.340138 8.948549 4.958196 46 47 48 46 H 0.000000 47 H 4.956922 0.000000 48 H 2.481622 4.303666 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758990 0.0625815 0.0596895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.6669639613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000082 -0.000089 -0.000100 Rot= 1.000000 -0.000034 -0.000008 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1633 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3493 3065. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74760482 A.U. after 8 cycles NFock= 8 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 0.000051981 -0.000008072 0.000081662 2 9 -0.000003755 0.000009537 -0.000010582 3 9 -0.000010678 -0.000003345 -0.000011701 4 8 -0.000029770 -0.000041651 -0.000024668 5 7 0.000011937 -0.000030022 -0.000035795 6 7 -0.000007488 0.000014006 -0.000067032 7 7 -0.000029156 -0.000003229 0.000051620 8 7 -0.000096770 0.000086283 0.000018785 9 7 0.000094438 0.000014433 0.000011108 10 6 0.000024984 0.000030229 -0.000050779 11 6 -0.000012380 -0.000023718 0.000049165 12 6 0.000001417 -0.000035503 0.000050049 13 6 0.000011306 -0.000024171 0.000108333 14 6 0.000004977 0.000026311 0.000025140 15 6 -0.000018237 0.000019236 -0.000073843 16 6 0.000024969 0.000016945 -0.000044027 17 6 -0.000024496 -0.000004953 -0.000029801 18 6 0.000046350 0.000003025 0.000022318 19 6 -0.000008262 -0.000011141 0.000003947 20 6 0.000042208 0.000026237 -0.000023334 21 6 0.000026313 0.000018374 0.000000272 22 6 -0.000049726 -0.000020546 -0.000027437 23 6 -0.000008643 -0.000006321 0.000042477 24 6 -0.000046454 0.000008058 -0.000003341 25 6 0.000043951 -0.000016518 0.000001473 26 6 -0.000019192 -0.000024845 0.000055025 27 6 0.000016143 -0.000014707 0.000014467 28 6 0.000076232 0.000013057 -0.000006309 29 6 -0.000007896 0.000026973 -0.000081123 30 6 0.000031784 -0.000016397 0.000076217 31 6 -0.000154196 -0.000011202 -0.000048219 32 1 -0.000009679 0.000013024 -0.000022725 33 1 -0.000006148 -0.000007122 0.000014611 34 1 0.000010044 0.000001174 -0.000003943 35 1 0.000005489 -0.000008746 -0.000023126 36 1 0.000008945 0.000000653 0.000002998 37 1 0.000001424 0.000005811 0.000000698 38 1 0.000020239 0.000003821 -0.000007111 39 1 -0.000016070 -0.000001998 -0.000010411 40 1 0.000000169 -0.000000148 0.000002354 41 1 0.000000505 0.000002791 -0.000003498 42 1 0.000018864 -0.000026567 -0.000019070 43 1 -0.000013327 -0.000010857 0.000005516 44 1 -0.000000182 -0.000002570 0.000009583 45 1 0.000008404 0.000014495 -0.000026667 46 1 0.000009320 0.000006364 -0.000004387 47 1 -0.000014673 -0.000004041 -0.000000347 48 1 -0.000005213 -0.000002447 0.000011460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154196 RMS 0.000033336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113471 RMS 0.000021292 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= -3.25D-07 DEPred=-7.26D-07 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.38D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00368 0.00454 0.00682 0.00767 Eigenvalues --- 0.00989 0.01178 0.01274 0.01496 0.01646 Eigenvalues --- 0.01702 0.01720 0.01799 0.01828 0.01987 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02181 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02386 0.02492 0.02528 0.02575 Eigenvalues --- 0.02598 0.02848 0.03870 0.04857 0.04921 Eigenvalues --- 0.05375 0.05610 0.05695 0.05781 0.05852 Eigenvalues --- 0.06576 0.06759 0.07994 0.09309 0.12808 Eigenvalues --- 0.14493 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16017 0.16056 0.16093 0.16290 0.17031 Eigenvalues --- 0.17685 0.18792 0.20014 0.21978 0.22294 Eigenvalues --- 0.22616 0.23009 0.23300 0.23661 0.24114 Eigenvalues --- 0.24215 0.24649 0.24834 0.24936 0.25000 Eigenvalues --- 0.25006 0.25092 0.25271 0.25583 0.26027 Eigenvalues --- 0.26923 0.27745 0.29027 0.29482 0.29793 Eigenvalues --- 0.31475 0.32365 0.33387 0.33810 0.34431 Eigenvalues --- 0.34448 0.34487 0.34552 0.34761 0.35059 Eigenvalues --- 0.35373 0.35405 0.35450 0.35477 0.35499 Eigenvalues --- 0.35522 0.35611 0.35833 0.35877 0.35970 Eigenvalues --- 0.36174 0.40592 0.41148 0.41685 0.42401 Eigenvalues --- 0.42937 0.43155 0.45093 0.45660 0.46129 Eigenvalues --- 0.46726 0.46974 0.47558 0.47623 0.47687 Eigenvalues --- 0.48059 0.48173 0.48934 0.49374 0.52494 Eigenvalues --- 0.52922 0.53547 0.55481 0.56811 0.60558 Eigenvalues --- 0.62962 0.65166 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.85785625D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71403 0.45172 0.03108 -0.13162 -0.05097 RFO-DIIS coefs: 0.00384 0.00300 -0.01095 -0.01013 Iteration 1 RMS(Cart)= 0.00089533 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30244 0.00006 -0.00003 0.00015 0.00012 3.30255 R2 3.23395 -0.00006 0.00007 -0.00019 -0.00012 3.23383 R3 2.55303 -0.00001 0.00002 -0.00005 -0.00003 2.55300 R4 2.52974 0.00001 -0.00003 0.00006 0.00003 2.52977 R5 2.65263 0.00001 0.00002 0.00000 0.00002 2.65266 R6 1.84530 -0.00000 0.00001 -0.00000 0.00000 1.84531 R7 2.55004 -0.00005 0.00007 -0.00014 -0.00007 2.54997 R8 2.73582 0.00004 -0.00001 0.00007 0.00006 2.73588 R9 2.53462 0.00002 -0.00003 0.00004 0.00001 2.53463 R10 2.45248 0.00003 -0.00004 0.00009 0.00005 2.45254 R11 2.60041 0.00004 -0.00002 0.00010 0.00007 2.60049 R12 2.49991 0.00001 -0.00001 0.00001 0.00000 2.49991 R13 2.49985 0.00006 0.00000 0.00006 0.00007 2.49992 R14 2.55547 0.00003 -0.00003 0.00009 0.00006 2.55553 R15 2.19670 0.00008 -0.00002 0.00007 0.00005 2.19674 R16 2.94806 -0.00002 0.00007 -0.00010 -0.00004 2.94802 R17 2.92106 0.00004 -0.00003 0.00013 0.00010 2.92117 R18 2.89773 -0.00001 -0.00005 0.00007 0.00002 2.89775 R19 2.89054 -0.00002 0.00002 -0.00004 -0.00003 2.89052 R20 2.84308 -0.00002 0.00002 -0.00005 -0.00002 2.84305 R21 2.06840 -0.00001 0.00003 -0.00008 -0.00005 2.06835 R22 2.06571 -0.00001 0.00000 -0.00001 -0.00001 2.06570 R23 2.05987 -0.00001 0.00003 -0.00007 -0.00003 2.05984 R24 2.63623 -0.00004 -0.00002 -0.00001 -0.00003 2.63620 R25 2.63833 0.00005 -0.00003 0.00011 0.00007 2.63840 R26 2.06156 0.00001 -0.00002 0.00005 0.00003 2.06159 R27 2.06552 -0.00001 0.00001 -0.00004 -0.00003 2.06550 R28 2.06557 -0.00000 0.00001 -0.00002 -0.00001 2.06555 R29 2.61633 0.00001 -0.00001 0.00001 0.00000 2.61634 R30 2.62878 -0.00003 0.00001 -0.00004 -0.00003 2.62874 R31 2.04883 -0.00000 0.00000 -0.00001 -0.00001 2.04883 R32 2.59430 0.00001 -0.00001 0.00001 0.00000 2.59430 R33 2.77719 -0.00001 0.00001 -0.00002 -0.00001 2.77718 R34 2.62037 -0.00000 0.00001 -0.00000 0.00001 2.62037 R35 2.04735 0.00000 -0.00000 0.00001 0.00001 2.04736 R36 2.61850 0.00003 -0.00001 0.00005 0.00004 2.61854 R37 2.04865 0.00000 -0.00001 0.00002 0.00001 2.04866 R38 2.04324 -0.00002 0.00003 -0.00006 -0.00004 2.04321 R39 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R40 2.65032 0.00003 -0.00004 0.00010 0.00007 2.65039 R41 2.64961 0.00001 -0.00002 0.00007 0.00005 2.64966 R42 2.04356 -0.00001 0.00002 -0.00003 -0.00001 2.04355 R43 2.61615 0.00004 -0.00002 0.00005 0.00004 2.61618 R44 2.05045 -0.00003 0.00003 -0.00009 -0.00006 2.05039 R45 2.61796 -0.00000 0.00001 -0.00003 -0.00002 2.61794 R46 2.04890 -0.00001 0.00001 -0.00003 -0.00002 2.04888 R47 2.64975 0.00000 -0.00001 0.00004 0.00003 2.64978 R48 2.04991 -0.00001 0.00001 -0.00003 -0.00002 2.04989 R49 2.64757 0.00002 -0.00003 0.00008 0.00005 2.64762 R50 2.05013 -0.00001 0.00001 -0.00003 -0.00002 2.05012 R51 2.69985 -0.00004 0.00004 -0.00012 -0.00008 2.69977 A1 1.56326 -0.00001 0.00003 -0.00006 -0.00004 1.56323 A2 1.87015 0.00004 0.00010 -0.00006 0.00004 1.87019 A3 2.09726 0.00005 0.00003 0.00008 0.00011 2.09737 A4 1.91068 -0.00003 -0.00004 -0.00001 -0.00005 1.91062 A5 2.27441 -0.00002 0.00001 -0.00005 -0.00004 2.27437 A6 1.95637 -0.00004 0.00007 -0.00016 -0.00009 1.95628 A7 1.79302 0.00003 0.00016 -0.00016 -0.00000 1.79302 A8 1.79122 -0.00008 0.00023 -0.00042 -0.00018 1.79104 A9 1.87358 -0.00001 0.00011 -0.00017 -0.00007 1.87351 A10 1.90447 0.00007 0.00001 0.00034 0.00035 1.90483 A11 1.93209 -0.00002 0.00004 -0.00003 0.00000 1.93210 A12 1.91996 -0.00005 0.00007 -0.00035 -0.00028 1.91968 A13 1.90793 0.00003 -0.00008 0.00005 -0.00003 1.90790 A14 1.92515 -0.00001 -0.00013 0.00015 0.00002 1.92517 A15 1.94063 0.00003 -0.00004 0.00014 0.00010 1.94073 A16 1.96881 -0.00001 0.00005 -0.00011 -0.00006 1.96875 A17 1.85570 -0.00001 0.00003 -0.00012 -0.00009 1.85561 A18 1.91988 -0.00002 0.00004 -0.00010 -0.00006 1.91982 A19 1.90210 -0.00000 -0.00002 0.00002 0.00000 1.90211 A20 1.87339 0.00002 -0.00007 0.00017 0.00011 1.87350 A21 1.94426 0.00007 -0.00000 0.00021 0.00021 1.94448 A22 1.89383 -0.00002 0.00003 -0.00002 0.00002 1.89385 A23 1.87776 -0.00003 -0.00001 -0.00009 -0.00010 1.87766 A24 1.89480 -0.00001 -0.00004 0.00013 0.00009 1.89489 A25 1.94561 -0.00003 -0.00003 -0.00007 -0.00010 1.94551 A26 1.90670 0.00000 0.00005 -0.00017 -0.00012 1.90659 A27 2.14737 0.00002 -0.00010 0.00016 0.00006 2.14743 A28 2.10592 -0.00000 0.00006 -0.00008 -0.00002 2.10590 A29 2.02989 -0.00001 0.00004 -0.00008 -0.00004 2.02984 A30 1.92320 0.00003 -0.00011 0.00029 0.00018 1.92338 A31 1.93078 -0.00000 0.00002 -0.00004 -0.00002 1.93076 A32 1.92058 -0.00001 0.00004 -0.00012 -0.00008 1.92050 A33 1.90002 -0.00001 0.00002 -0.00004 -0.00002 1.90000 A34 1.89684 -0.00001 0.00002 -0.00006 -0.00003 1.89680 A35 1.89173 0.00000 0.00002 -0.00005 -0.00003 1.89170 A36 1.98246 0.00001 -0.00004 0.00008 0.00004 1.98250 A37 2.11003 -0.00003 0.00005 -0.00013 -0.00008 2.10996 A38 2.19042 0.00001 -0.00001 0.00004 0.00003 2.19045 A39 2.08241 -0.00001 -0.00005 0.00004 -0.00000 2.08241 A40 2.04275 -0.00001 0.00007 -0.00011 -0.00004 2.04271 A41 2.15802 0.00002 -0.00002 0.00007 0.00005 2.15807 A42 2.13380 0.00000 -0.00003 0.00005 0.00002 2.13383 A43 2.05517 0.00002 -0.00004 0.00012 0.00008 2.05525 A44 2.09418 -0.00002 0.00007 -0.00018 -0.00011 2.09407 A45 2.00066 0.00000 -0.00001 0.00002 0.00001 2.00067 A46 2.07628 0.00001 -0.00003 0.00009 0.00006 2.07634 A47 2.20623 -0.00001 0.00005 -0.00012 -0.00007 2.20616 A48 2.04884 -0.00001 0.00001 -0.00003 -0.00002 2.04881 A49 2.11092 0.00000 0.00000 -0.00000 0.00000 2.11092 A50 2.12343 0.00000 -0.00001 0.00003 0.00002 2.12345 A51 2.06700 -0.00000 0.00001 -0.00003 -0.00002 2.06698 A52 2.12188 -0.00000 0.00001 -0.00002 -0.00001 2.12187 A53 2.09431 0.00000 -0.00002 0.00005 0.00003 2.09433 A54 1.92726 0.00005 -0.00011 0.00024 0.00013 1.92739 A55 2.14429 -0.00006 0.00008 -0.00026 -0.00018 2.14410 A56 2.21161 0.00000 0.00003 0.00002 0.00005 2.21166 A57 1.92200 0.00004 -0.00004 0.00012 0.00008 1.92207 A58 2.10779 -0.00004 0.00006 -0.00016 -0.00011 2.10768 A59 2.25339 -0.00000 -0.00002 0.00005 0.00003 2.25342 A60 2.06905 0.00001 -0.00001 0.00003 0.00002 2.06907 A61 2.08532 -0.00001 0.00002 -0.00005 -0.00003 2.08529 A62 2.12881 -0.00000 -0.00001 0.00002 0.00001 2.12882 A63 2.12548 -0.00000 0.00004 -0.00009 -0.00005 2.12543 A64 2.08449 0.00000 -0.00003 0.00008 0.00005 2.08454 A65 2.07321 -0.00000 -0.00000 0.00001 0.00001 2.07322 A66 2.00255 0.00003 -0.00024 0.00035 0.00011 2.00266 A67 2.12286 -0.00001 0.00012 -0.00019 -0.00007 2.12279 A68 2.15776 -0.00001 0.00012 -0.00016 -0.00004 2.15772 A69 2.10935 -0.00000 -0.00000 -0.00001 -0.00001 2.10934 A70 2.10074 0.00001 -0.00002 0.00007 0.00005 2.10079 A71 2.07307 -0.00001 0.00002 -0.00007 -0.00004 2.07303 A72 2.10943 0.00002 -0.00002 0.00007 0.00005 2.10947 A73 2.07282 0.00000 -0.00004 0.00008 0.00004 2.07286 A74 2.10094 -0.00002 0.00006 -0.00015 -0.00009 2.10085 A75 2.09124 -0.00002 0.00004 -0.00011 -0.00007 2.09117 A76 2.09978 -0.00000 0.00002 -0.00005 -0.00003 2.09975 A77 2.09215 0.00002 -0.00006 0.00016 0.00010 2.09225 A78 2.09101 -0.00003 0.00005 -0.00015 -0.00010 2.09091 A79 2.10033 0.00001 0.00000 0.00001 0.00001 2.10034 A80 2.09185 0.00002 -0.00005 0.00015 0.00009 2.09194 A81 2.09212 0.00003 -0.00007 0.00019 0.00012 2.09225 A82 2.09455 0.00001 0.00004 -0.00009 -0.00004 2.09450 A83 2.09652 -0.00004 0.00002 -0.00010 -0.00008 2.09644 A84 3.14236 -0.00011 -0.00111 -0.00028 -0.00139 3.14097 A85 3.14123 0.00000 -0.00015 0.00041 0.00026 3.14150 D1 0.00656 -0.00000 0.00004 -0.00011 -0.00006 0.00650 D2 3.12437 -0.00000 -0.00002 -0.00016 -0.00017 3.12419 D3 -0.00455 0.00000 0.00003 0.00006 0.00008 -0.00447 D4 3.13249 0.00000 0.00004 0.00003 0.00007 3.13256 D5 -2.80658 0.00002 -0.00030 0.00029 -0.00001 -2.80659 D6 -0.72642 -0.00001 -0.00015 -0.00004 -0.00019 -0.72661 D7 1.39543 0.00001 -0.00029 0.00036 0.00007 1.39549 D8 3.10277 0.00001 0.00004 0.00041 0.00045 3.10322 D9 0.00083 0.00000 0.00004 -0.00005 -0.00001 0.00082 D10 -0.98764 -0.00002 0.00021 -0.00080 -0.00059 -0.98823 D11 1.09728 0.00000 0.00018 -0.00052 -0.00034 1.09694 D12 -3.12495 -0.00002 0.00025 -0.00078 -0.00053 -3.12548 D13 2.10492 -0.00001 0.00021 -0.00022 -0.00002 2.10490 D14 -2.09335 0.00001 0.00018 0.00005 0.00023 -2.09312 D15 -0.03240 -0.00001 0.00025 -0.00020 0.00005 -0.03235 D16 -0.00616 0.00000 -0.00007 0.00025 0.00017 -0.00599 D17 -3.14008 -0.00000 -0.00002 0.00000 -0.00002 -3.14010 D18 -3.10279 -0.00001 -0.00007 -0.00028 -0.00035 -3.10314 D19 0.04647 -0.00002 -0.00002 -0.00053 -0.00055 0.04593 D20 -0.00658 -0.00000 -0.00010 0.00013 0.00003 -0.00656 D21 -3.12310 0.00000 -0.00004 0.00018 0.00014 -3.12296 D22 0.00300 0.00000 0.00013 -0.00008 0.00004 0.00305 D23 -3.13421 0.00000 0.00000 0.00001 0.00002 -3.13419 D24 0.00479 -0.00001 -0.00000 -0.00016 -0.00016 0.00462 D25 3.14126 0.00000 -0.00002 0.00008 0.00006 3.14132 D26 0.00842 -0.00001 0.00007 -0.00032 -0.00025 0.00816 D27 -3.14121 0.00000 0.00001 -0.00007 -0.00005 -3.14127 D28 -0.00835 0.00001 -0.00004 0.00031 0.00026 -0.00808 D29 3.13848 0.00000 -0.00002 0.00005 0.00003 3.13852 D30 -0.91736 0.00002 0.00003 0.00014 0.00017 -0.91719 D31 1.24896 0.00001 0.00009 0.00003 0.00012 1.24908 D32 -2.98546 0.00002 0.00006 0.00011 0.00016 -2.98529 D33 -2.98755 -0.00002 -0.00008 0.00002 -0.00006 -2.98761 D34 -0.82123 -0.00003 -0.00002 -0.00009 -0.00011 -0.82134 D35 1.22753 -0.00002 -0.00005 -0.00001 -0.00006 1.22747 D36 1.17926 0.00001 0.00009 0.00003 0.00012 1.17937 D37 -2.93761 -0.00000 0.00015 -0.00008 0.00007 -2.93754 D38 -0.88884 0.00001 0.00012 -0.00001 0.00011 -0.88873 D39 1.16953 0.00002 -0.00011 0.00022 0.00010 1.16963 D40 -0.91481 -0.00000 -0.00013 0.00002 -0.00010 -0.91492 D41 -3.01590 0.00002 -0.00014 0.00019 0.00005 -3.01585 D42 -3.06255 0.00001 0.00006 0.00001 0.00007 -3.06249 D43 1.13629 -0.00001 0.00004 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-0.00033 -0.00021 1.06402 D62 -1.02564 -0.00000 0.00007 -0.00017 -0.00011 -1.02575 D63 1.92548 -0.00001 -0.00009 0.00005 -0.00004 1.92545 D64 -1.24289 -0.00001 -0.00016 -0.00000 -0.00016 -1.24305 D65 -2.18001 0.00001 -0.00008 0.00008 0.00000 -2.18001 D66 0.93480 0.00001 -0.00014 0.00003 -0.00012 0.93468 D67 -0.11282 0.00000 -0.00012 0.00015 0.00004 -0.11278 D68 3.00199 0.00000 -0.00018 0.00010 -0.00008 3.00191 D69 -0.00068 0.00001 0.00005 0.00005 0.00010 -0.00058 D70 3.14156 0.00000 -0.00005 0.00015 0.00010 -3.14152 D71 3.13614 0.00001 0.00012 -0.00008 0.00004 3.13617 D72 -0.00480 0.00000 0.00003 0.00001 0.00004 -0.00476 D73 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14070 D74 0.00768 0.00000 0.00003 -0.00006 -0.00003 0.00765 D75 0.00378 -0.00000 -0.00008 0.00012 0.00004 0.00382 D76 -3.12926 0.00000 -0.00004 0.00007 0.00003 -3.12923 D77 -3.13872 -0.00001 -0.00006 0.00000 -0.00006 -3.13878 D78 0.00290 -0.00000 -0.00006 0.00004 -0.00002 0.00288 D79 0.00223 -0.00000 0.00003 -0.00010 -0.00006 0.00217 D80 -3.13933 -0.00000 0.00003 -0.00006 -0.00003 -3.13935 D81 -0.00033 -0.00000 0.00008 -0.00016 -0.00009 -0.00041 D82 -3.14099 0.00000 0.00001 0.00002 0.00003 -3.14096 D83 3.13253 -0.00000 0.00004 -0.00011 -0.00008 3.13245 D84 -0.00813 -0.00000 -0.00003 0.00007 0.00004 -0.00810 D85 0.00198 -0.00000 -0.00009 0.00000 -0.00009 0.00189 D86 -3.13457 -0.00000 -0.00011 0.00003 -0.00008 -3.13465 D87 3.13881 -0.00000 0.00004 -0.00011 -0.00006 3.13874 D88 0.00225 -0.00000 0.00003 -0.00008 -0.00005 0.00221 D89 -3.04017 -0.00001 -0.00002 -0.00059 -0.00061 -3.04079 D90 0.10210 -0.00001 0.00003 -0.00076 -0.00073 0.10138 D91 0.10637 -0.00001 -0.00016 -0.00048 -0.00064 0.10573 D92 -3.03454 -0.00001 -0.00011 -0.00064 -0.00075 -3.03529 D93 -3.14151 -0.00000 0.00006 -0.00012 -0.00007 -3.14158 D94 0.00158 -0.00000 -0.00004 0.00005 0.00001 0.00159 D95 0.00005 -0.00000 0.00006 -0.00016 -0.00010 -0.00006 D96 -3.14005 -0.00000 -0.00004 0.00001 -0.00003 -3.14007 D97 3.14062 0.00000 -0.00011 0.00025 0.00014 3.14075 D98 -0.00249 0.00000 -0.00001 0.00007 0.00006 -0.00243 D99 -0.00189 0.00000 -0.00004 0.00007 0.00003 -0.00186 D100 3.13819 -0.00000 0.00006 -0.00011 -0.00005 3.13814 D101 -3.13617 -0.00000 0.00003 -0.00015 -0.00012 -3.13629 D102 0.01326 -0.00001 0.00005 -0.00025 -0.00020 0.01306 D103 0.00474 0.00000 -0.00001 0.00001 -0.00000 0.00474 D104 -3.12901 -0.00000 -0.00000 -0.00009 -0.00009 -3.12910 D105 3.13715 0.00000 -0.00004 0.00015 0.00011 3.13726 D106 -0.00247 0.00000 -0.00004 0.00015 0.00012 -0.00236 D107 -0.00378 -0.00000 0.00001 -0.00001 0.00000 -0.00378 D108 3.13979 -0.00000 0.00001 -0.00001 0.00001 3.13979 D109 -0.00247 -0.00000 0.00001 -0.00001 0.00000 -0.00246 D110 -3.14033 -0.00000 0.00001 -0.00002 -0.00002 -3.14034 D111 3.13141 0.00000 -0.00000 0.00009 0.00009 3.13150 D112 -0.00645 0.00000 -0.00001 0.00007 0.00006 -0.00638 D113 0.00055 0.00000 0.00000 0.00000 0.00000 0.00056 D114 -3.13973 -0.00000 0.00000 -0.00001 -0.00001 -3.13974 D115 3.14014 0.00000 -0.00000 0.00000 -0.00000 3.14014 D116 -0.00014 -0.00000 -0.00000 -0.00001 -0.00001 -0.00015 D117 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D118 -3.14096 0.00000 -0.00001 0.00002 0.00001 -3.14095 D119 3.13703 0.00000 0.00001 0.00002 0.00002 3.13706 D120 -0.00308 0.00000 -0.00000 0.00003 0.00003 -0.00305 D121 0.00179 -0.00000 -0.00001 0.00000 -0.00000 0.00179 D122 -3.14128 -0.00000 0.00000 -0.00002 -0.00001 -3.14129 D123 -3.14110 0.00000 -0.00001 0.00001 0.00000 -3.14109 D124 -0.00099 -0.00000 0.00000 -0.00001 -0.00000 -0.00099 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.004577 0.000006 NO RMS Displacement 0.000895 0.000004 NO Predicted change in Energy=-3.118131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747855 -1.703472 2.572704 2 9 0 -3.564478 -1.103802 1.741772 3 9 0 -6.999961 -1.094355 -1.429569 4 8 0 -0.861311 0.274391 -1.258629 5 7 0 -2.122579 2.034518 0.719847 6 7 0 1.547363 -1.025729 0.237043 7 7 0 -1.819886 2.732626 -0.394541 8 7 0 -3.502229 3.732882 0.721563 9 7 0 8.640512 0.951507 -1.671829 10 6 0 -1.551404 -0.214269 -0.138170 11 6 0 -0.886209 -1.566750 0.264314 12 6 0 -1.423415 0.802584 1.019056 13 6 0 -3.028101 -0.455407 -0.473745 14 6 0 -0.802580 -2.518892 -0.929878 15 6 0 0.476746 -1.387037 0.875470 16 6 0 -3.962088 -0.884759 0.469335 17 6 0 -3.505473 -0.255016 -1.770388 18 6 0 2.647702 -0.970594 1.061612 19 6 0 -5.297822 -1.106445 0.180322 20 6 0 -4.837608 -0.464586 -2.111824 21 6 0 -3.127630 2.641380 1.368377 22 6 0 2.399875 -1.305954 2.369594 23 6 0 -5.713095 -0.887143 -1.124373 24 6 0 3.942344 -0.567567 0.494816 25 6 0 -2.677003 3.739306 -0.349771 26 6 0 5.123353 -0.605440 1.250369 27 6 0 4.006076 -0.131696 -0.836328 28 6 0 6.331850 -0.215411 0.698969 29 6 0 5.209897 0.259929 -1.399047 30 6 0 6.382067 0.221236 -0.632569 31 6 0 7.627120 0.623915 -1.205944 32 1 0 -1.530830 -2.010871 1.029301 33 1 0 -0.364640 1.031328 1.165955 34 1 0 -1.837201 0.405989 1.946221 35 1 0 -0.143891 -2.106172 -1.695352 36 1 0 -1.792552 -2.679162 -1.364559 37 1 0 -0.405510 -3.485955 -0.610706 38 1 0 -1.055126 1.229334 -1.322341 39 1 0 -2.797013 0.067482 -2.525075 40 1 0 -5.986393 -1.438182 0.948184 41 1 0 -5.196246 -0.306068 -3.122534 42 1 0 -3.541671 2.263723 2.293028 43 1 0 3.082585 -1.336046 3.206755 44 1 0 -2.697690 4.501021 -1.117094 45 1 0 5.105468 -0.949385 2.279276 46 1 0 3.093179 -0.104160 -1.420613 47 1 0 7.240084 -0.249380 1.291126 48 1 0 5.249157 0.597369 -2.429361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432411 0.000000 3 F 8.741731 4.675471 0.000000 4 O 4.602224 4.267193 6.291717 0.000000 5 N 5.064093 3.601730 6.180509 2.933123 0.000000 6 N 2.560052 5.329280 8.708561 3.119143 4.802778 7 N 5.922567 4.724999 6.523054 2.776407 1.349385 8 N 7.144500 4.943502 6.337485 4.780875 2.188122 9 N 9.346604 12.838955 15.775571 9.534876 11.078680 10 C 3.853979 2.894463 5.668248 1.403725 2.473757 11 C 2.831523 3.093596 6.361632 2.389513 3.834743 12 C 3.661769 2.956480 6.379028 2.404745 1.447763 13 C 5.009626 2.369944 4.134916 2.417359 2.905918 14 C 3.916228 4.094908 6.378599 2.813176 5.019715 15 C 1.747637 4.142728 7.829432 3.017469 4.299737 16 C 5.222836 1.350988 3.588654 3.734208 3.459586 17 C 6.249102 3.613750 3.609998 2.744770 3.654537 18 C 2.535730 6.250723 9.964873 4.387103 5.648281 19 C 6.529176 2.332941 2.342898 4.864146 4.498767 20 C 7.394393 4.108487 2.353264 4.133396 4.651373 21 C 5.945378 3.789017 6.064582 4.200000 1.341269 22 C 1.711270 6.000712 10.140775 5.128043 5.859437 23 C 7.488568 3.588633 1.338695 4.990691 4.982877 24 C 3.976513 7.628553 11.122715 5.182525 6.603391 25 C 7.063593 5.349567 6.574056 4.016018 2.087528 26 C 4.700982 8.715977 12.425613 6.548693 7.730095 27 C 4.970713 8.056357 11.063973 4.902520 6.683904 28 C 6.075048 9.990695 13.529242 7.470854 8.748713 29 C 6.288050 9.418820 12.284773 6.072849 7.836076 30 C 6.761851 10.311498 13.470140 7.270578 8.800342 31 C 8.186525 11.701534 14.729356 8.495787 10.037683 32 H 2.769294 2.337973 6.066089 3.302318 4.100135 33 H 3.270431 3.889642 7.435237 2.588096 2.072619 34 H 3.394823 2.303205 6.348313 3.352722 2.058529 35 H 4.378777 4.951665 6.935424 2.524381 5.185915 36 H 4.786197 3.907784 5.443615 3.098693 5.164537 37 H 3.826434 4.603030 7.062370 3.842884 5.932480 38 H 5.198410 4.596647 6.383737 0.976494 2.440965 39 H 6.456758 4.490757 4.496083 2.322421 3.854039 40 H 6.932499 2.570460 2.607536 5.836899 5.200081 41 H 8.349899 5.192352 2.596327 4.754233 5.448822 42 H 5.849520 3.412422 6.090499 4.874017 2.131023 43 H 2.447036 6.810548 11.100074 6.171505 6.681253 44 H 7.998883 6.351258 7.065083 4.610502 3.128697 45 H 4.432104 8.687965 12.661673 7.043923 7.973717 46 H 4.899483 7.438035 10.141599 3.975869 6.029896 47 H 6.775387 10.847658 14.522226 8.509300 9.654118 48 H 7.111698 9.898106 12.405741 6.229988 8.144041 6 7 8 9 10 6 N 0.000000 7 N 5.085518 0.000000 8 N 6.955394 2.253104 0.000000 9 N 7.606972 10.687553 12.685051 0.000000 10 C 3.225152 2.970185 4.486074 10.372382 0.000000 11 C 2.493134 4.448649 5.927794 10.042344 1.560027 12 C 3.574884 2.424976 3.605082 10.418526 1.545814 13 C 4.665335 3.410221 4.381247 11.814031 1.533425 14 C 3.018853 5.375866 7.007142 10.087922 2.549280 15 C 1.297826 4.884574 6.486100 8.865924 2.552693 16 C 5.516148 4.291944 4.647333 12.914411 2.574882 17 C 5.491350 3.695966 4.702464 12.206161 2.546406 18 C 1.376118 5.982772 7.749836 6.861483 4.432154 19 C 6.845895 5.212003 5.190008 14.210657 3.864332 20 C 6.826412 4.719943 5.237371 13.559448 3.841498 21 C 6.048402 2.196908 1.322902 12.271418 3.592896 22 C 2.313672 6.461962 7.933518 7.770121 4.805545 23 C 7.388295 5.365861 5.444267 14.481243 4.329553 24 C 2.451998 6.699666 8.600403 5.392098 5.541367 25 C 6.394933 1.322898 1.352329 11.730550 4.116127 26 C 3.740479 7.877626 9.669609 4.830500 6.828868 27 C 2.827842 6.507023 8.587004 4.832120 5.601770 28 C 4.874557 8.737133 10.597105 3.508889 7.927578 29 C 4.212347 7.519383 9.615588 3.510243 6.894191 30 C 5.068088 8.581129 10.576608 2.591125 7.960783 31 C 6.462738 9.713442 11.715091 1.162467 9.278361 32 H 3.327679 4.961013 6.080446 10.932886 2.142707 33 H 2.958059 2.728975 4.164173 9.442042 2.158856 34 H 4.052947 3.300410 3.916672 11.098214 2.193419 35 H 2.786009 5.283468 7.156428 9.301381 2.825811 36 H 4.056353 5.498102 6.956235 11.051018 2.763671 37 H 3.253475 6.381061 7.967196 10.131514 3.498613 38 H 3.780203 1.924982 4.053839 9.705912 1.931980 39 H 5.262889 3.549217 4.947034 11.503326 2.707073 40 H 7.578477 6.046348 5.741284 15.050629 4.727288 41 H 7.568416 5.298623 5.827512 13.969320 4.711659 42 H 6.398893 3.226057 2.151625 12.878183 4.001541 43 H 3.357439 7.318309 8.673522 7.741062 5.824153 44 H 7.099234 2.102343 2.148948 11.893763 4.950376 45 H 4.103250 8.286558 9.921822 5.632154 7.120280 46 H 2.446766 5.765274 7.925353 5.652472 4.819641 47 H 5.841309 9.685912 11.470837 3.490333 8.906985 48 H 4.842256 7.659712 9.815626 3.492930 7.221907 11 12 13 14 15 11 C 0.000000 12 C 2.544007 0.000000 13 C 2.523393 2.527056 0.000000 14 C 1.529595 3.900767 3.069034 0.000000 15 C 1.504478 2.902700 3.869401 2.485368 0.000000 16 C 3.157243 3.097447 1.395018 3.822392 4.485586 17 C 3.566680 3.637923 1.396182 3.624531 4.913258 18 C 3.671459 4.440717 5.902327 4.274074 2.218360 19 C 4.436357 4.399874 2.450161 4.840945 5.823023 20 C 4.740712 4.802587 2.440841 4.679596 6.165809 21 C 4.894005 2.531313 3.604637 6.108702 5.427948 22 C 3.911338 4.570277 6.186350 4.755361 2.436679 23 C 5.068447 5.084370 2.796232 5.178184 6.524063 24 C 4.936235 5.562689 7.038308 5.324634 3.581452 25 C 5.633674 3.474120 4.211206 6.558585 6.142209 26 C 6.165327 6.700464 8.333144 6.597838 4.726775 27 C 5.215865 5.813322 7.050950 5.369417 4.118532 28 C 7.356318 7.828340 9.436182 7.671979 5.973785 29 C 6.577692 7.081139 8.320607 6.640170 5.503512 30 C 7.538510 7.999462 9.435800 7.695184 6.303455 31 C 8.912768 9.321734 10.734746 9.000739 7.713887 32 H 1.094526 2.815523 2.630672 2.151003 2.107888 33 H 2.799107 1.093119 3.463094 4.145886 2.576975 34 H 2.761322 1.090019 2.831339 4.230522 3.117018 35 H 2.163863 4.179241 3.540624 1.090945 2.740707 36 H 2.170747 4.235615 2.695406 1.093013 3.440499 37 H 2.163349 4.699342 4.010107 1.093044 2.718925 38 H 3.219332 2.408297 2.729670 3.777170 3.744650 39 H 3.755340 3.871435 2.129500 3.634797 4.939315 40 H 5.147435 5.083977 3.426255 5.618449 6.463750 41 H 5.624631 5.711053 3.426257 5.385966 7.023914 42 H 5.083275 2.871400 3.913113 6.384602 5.611166 43 H 4.945959 5.446448 7.187634 5.797013 3.496839 44 H 6.481327 4.457057 5.008917 7.273629 6.979726 45 H 6.351489 6.876327 8.601051 6.904134 4.856674 46 H 4.562201 5.212849 6.204031 4.609631 3.709919 47 H 8.296170 8.731373 10.420788 8.646849 6.870937 48 H 7.041449 7.513782 8.570051 6.970155 6.134793 16 17 18 19 20 16 C 0.000000 17 C 2.370956 0.000000 18 C 6.636828 6.811302 0.000000 19 C 1.384506 2.782573 7.995403 0.000000 20 C 2.757801 1.391072 8.145956 2.424400 0.000000 21 C 3.733397 4.287625 6.818718 4.490813 4.968184 22 C 6.653042 7.288145 1.372844 8.005452 8.554073 23 C 2.367686 2.385480 8.642246 1.386642 1.385674 24 C 7.910835 7.790944 1.469621 9.261207 9.159297 25 C 4.868712 4.319622 7.247596 5.534528 5.044379 26 C 9.123228 9.149012 2.509545 10.487941 10.514035 27 C 8.109470 7.570407 2.480143 9.409901 8.941390 28 C 10.318233 10.142594 3.778195 11.675282 11.520392 29 C 9.430084 8.738464 3.759505 10.713242 10.098779 30 C 10.461309 9.964181 4.270386 11.783180 11.337533 31 C 11.806456 11.181491 5.699024 13.113733 12.544915 32 H 2.737281 3.849741 4.306198 3.965978 4.815854 33 H 4.135010 4.487942 3.618395 5.466062 5.743608 34 H 2.891776 4.127135 4.774083 4.169143 5.121335 35 H 4.555914 3.838313 4.084529 5.574999 4.989913 36 H 3.360050 2.995877 5.340539 4.140895 3.838635 37 H 4.536734 4.625321 4.294856 5.497500 5.570056 38 H 4.016208 2.899698 4.922789 5.070930 4.218984 39 H 3.351217 1.084193 6.602034 3.866694 2.148930 40 H 2.152529 3.865938 8.647491 1.083417 3.410462 41 H 3.841816 2.165552 8.914942 3.399968 1.084105 42 H 3.662724 4.780869 7.091229 4.348060 5.340959 43 H 7.571298 8.327250 2.219080 8.913093 9.579989 44 H 5.755179 4.868182 7.953524 6.315667 5.497816 45 H 9.246656 9.540977 2.742950 10.614081 10.880329 46 H 7.345614 6.609638 2.666571 8.600957 7.969006 47 H 11.250232 11.173178 4.654332 12.616161 12.549782 48 H 9.769657 8.820678 4.627416 10.997827 10.147483 21 22 23 24 25 21 C 0.000000 22 C 6.865653 0.000000 23 C 5.034770 8.843274 0.000000 24 C 7.813129 2.537561 9.795479 0.000000 25 C 2.088191 7.656650 5.587656 7.942181 0.000000 26 C 8.867609 3.026667 11.097179 1.402526 9.070988 27 C 7.964951 3.773155 9.752742 1.402138 7.738536 28 C 9.904096 4.409160 12.200677 2.423929 9.894396 29 C 9.101885 4.954883 10.986491 2.424492 8.683907 30 C 10.014751 5.215664 12.155794 2.800975 9.722322 31 C 11.241083 6.620646 13.425770 4.229632 10.798779 32 H 4.930333 4.212331 4.836572 5.685458 6.023296 33 H 3.204272 3.814994 6.126346 4.642952 3.870089 34 H 2.645011 4.589424 5.111095 6.038007 4.133745 35 H 6.389710 4.861572 5.729580 4.884819 6.511287 36 H 6.128584 5.779796 4.317370 6.387890 6.558108 37 H 6.990775 4.637325 5.931959 5.351916 7.578401 38 H 3.678194 5.656421 5.120093 5.612986 3.142664 39 H 4.679020 7.269922 3.372953 7.412284 4.269502 40 H 4.999191 8.506902 2.161904 9.977140 6.280377 41 H 5.756293 9.426786 2.144162 9.831959 5.513606 42 H 1.081219 6.931842 5.130465 8.201234 3.147918 43 H 7.600416 1.080665 9.814488 2.946924 8.460551 44 H 3.133797 8.477212 6.174547 8.507578 1.081398 45 H 9.028136 2.730482 11.341518 2.164011 9.458466 46 H 7.349485 4.036168 8.845976 2.145856 7.015264 47 H 10.763455 5.070213 13.191900 3.407410 10.814378 48 H 9.421856 5.896695 11.139019 3.408174 8.776131 26 27 28 29 30 26 C 0.000000 27 C 2.413928 0.000000 28 C 1.384424 2.788076 0.000000 29 C 2.788505 1.385355 2.426190 0.000000 30 C 2.411061 2.410687 1.402205 1.401059 0.000000 31 C 3.716670 3.717461 2.451711 2.452089 1.428658 32 H 6.804576 6.137524 8.071835 7.516037 8.387971 33 H 5.727496 4.946203 6.827548 6.184639 7.029153 34 H 7.067993 6.494273 8.287048 7.802163 8.616303 35 H 6.218789 4.675330 7.158420 5.860826 7.009598 36 H 7.679057 6.355525 8.736940 7.594323 8.704741 37 H 6.506097 5.546536 7.602876 6.796023 7.734013 38 H 6.939657 5.263495 7.793612 6.340043 7.536835 39 H 8.799944 7.012387 9.685589 8.087991 9.373406 40 H 11.145010 10.234297 12.381292 11.565033 12.579001 41 H 11.211870 9.483664 12.145332 10.563076 11.854759 42 H 9.187050 8.514658 10.304055 9.707552 10.545684 43 H 2.919926 4.318543 4.254707 5.318459 5.296426 44 H 9.635847 8.153612 10.347725 8.977544 10.049543 45 H 1.085019 3.403567 2.130751 3.873423 3.388053 46 H 3.392203 1.084218 3.872208 2.147911 3.397599 47 H 2.146856 3.872817 1.084755 3.408531 2.158304 48 H 3.873370 2.148148 3.408707 1.084875 2.157179 31 32 33 34 35 31 C 0.000000 32 H 9.788077 0.000000 33 H 8.346263 3.260928 0.000000 34 H 9.977826 2.603041 1.779972 0.000000 35 H 8.251152 3.058827 4.252025 4.737015 0.000000 36 H 9.983270 2.499136 4.712766 4.525640 1.776464 37 H 9.042593 2.476255 4.854281 4.871842 1.774459 38 H 8.704106 4.031805 2.589902 3.460208 3.477800 39 H 10.521990 4.307710 4.524283 4.585664 3.528778 40 H 13.936292 4.492950 6.144104 4.648961 6.447428 41 H 12.999111 5.794771 6.597286 6.122294 5.550091 42 H 11.818361 4.890056 3.589237 2.544930 6.822615 43 H 6.630698 5.145900 4.653245 5.369165 5.918944 44 H 11.029122 6.955093 4.763843 5.185907 7.107128 45 H 4.580475 6.835908 5.923242 7.081570 6.685178 46 H 4.597042 5.569479 4.464995 5.992035 3.816040 47 H 2.673536 8.949879 7.712827 9.124460 8.178619 48 H 2.674352 8.045712 6.680519 8.330596 6.077242 36 37 38 39 40 36 H 0.000000 37 H 1.772878 0.000000 38 H 3.977678 4.812731 0.000000 39 H 3.146393 4.691589 2.414672 0.000000 40 H 4.947435 6.145711 6.048829 4.950020 0.000000 41 H 4.506349 6.274720 4.769385 2.500563 4.298460 42 H 6.392923 7.164215 4.508189 5.347159 4.635663 43 H 6.816732 5.600172 6.649401 8.330273 9.346547 44 H 7.241238 8.324801 3.666617 4.652800 7.096131 45 H 7.990766 6.719901 7.461326 9.304033 11.182134 46 H 5.523056 4.932881 4.358474 5.995303 9.477840 47 H 9.723426 8.517482 8.821979 10.742770 13.284222 48 H 7.839332 7.208073 6.431862 8.064168 11.907513 41 42 43 44 45 41 H 0.000000 42 H 6.218501 0.000000 43 H 10.471857 7.594340 0.000000 44 H 5.776908 4.164942 9.283243 0.000000 45 H 11.649838 9.224818 2.258713 10.106015 0.000000 46 H 8.464743 7.963620 4.788548 7.404997 4.295683 47 H 13.196435 11.116013 4.704815 11.274981 2.454187 48 H 10.507289 10.117132 6.340184 8.950582 4.958262 46 47 48 46 H 0.000000 47 H 4.956959 0.000000 48 H 2.481523 4.303812 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758983 0.0625735 0.0596883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5993638031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000014 0.000136 0.000045 Rot= 1.000000 -0.000010 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3424 3149. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2142 1078. Error on total polarization charges = 0.00892 SCF Done: E(RPBE1PBE) = -1793.74760510 A.U. after 7 cycles NFock= 7 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 0.000028895 -0.000015088 0.000042466 2 9 0.000000979 -0.000004243 0.000005008 3 9 0.000001135 0.000002115 -0.000003664 4 8 -0.000054794 0.000041077 0.000008483 5 7 0.000008436 -0.000019354 -0.000022516 6 7 -0.000017966 -0.000001517 -0.000014141 7 7 -0.000005635 -0.000007847 0.000015058 8 7 -0.000006935 0.000029488 0.000031877 9 7 0.000018185 0.000018957 -0.000011862 10 6 0.000005104 0.000023799 -0.000024203 11 6 0.000004106 -0.000008247 0.000019172 12 6 -0.000004734 -0.000003989 0.000010297 13 6 0.000010055 -0.000004940 0.000064993 14 6 0.000001693 0.000016007 0.000016853 15 6 0.000003421 0.000009589 -0.000058385 16 6 0.000021429 0.000015441 -0.000042146 17 6 -0.000012136 -0.000001717 -0.000012591 18 6 0.000037258 0.000009170 0.000012377 19 6 -0.000015215 -0.000004007 -0.000011172 20 6 0.000026943 0.000012258 -0.000009799 21 6 -0.000012298 -0.000001521 0.000013360 22 6 -0.000026416 -0.000008951 -0.000017211 23 6 -0.000014057 -0.000010919 0.000027698 24 6 -0.000022897 0.000000060 -0.000010544 25 6 0.000016410 -0.000017348 -0.000036319 26 6 -0.000020931 -0.000006021 0.000008588 27 6 0.000003018 -0.000018426 0.000027596 28 6 0.000036000 0.000011911 -0.000019829 29 6 0.000001120 0.000010971 -0.000020461 30 6 -0.000005767 0.000004037 0.000014500 31 6 -0.000015652 -0.000026451 0.000013893 32 1 -0.000010430 -0.000001299 -0.000005021 33 1 -0.000004433 0.000001667 -0.000001236 34 1 0.000008425 -0.000007156 -0.000000546 35 1 0.000000484 -0.000001905 -0.000005604 36 1 -0.000001086 -0.000000692 -0.000002838 37 1 0.000003077 -0.000000534 -0.000001372 38 1 0.000027161 -0.000022633 0.000007636 39 1 -0.000005656 0.000001816 -0.000004225 40 1 0.000002988 0.000000730 -0.000000688 41 1 -0.000000205 0.000002377 0.000002868 42 1 0.000003690 -0.000020481 -0.000004096 43 1 -0.000007962 -0.000007368 -0.000000354 44 1 -0.000000954 0.000003625 0.000005777 45 1 0.000004349 0.000005946 -0.000009266 46 1 -0.000004060 0.000002096 -0.000001159 47 1 -0.000005511 -0.000000381 -0.000006049 48 1 0.000001373 -0.000000102 0.000008796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064993 RMS 0.000016930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051121 RMS 0.000009760 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= -2.84D-07 DEPred=-3.12D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 3.06D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00208 0.00367 0.00455 0.00685 0.00761 Eigenvalues --- 0.00978 0.01098 0.01275 0.01507 0.01638 Eigenvalues --- 0.01704 0.01740 0.01794 0.01941 0.02036 Eigenvalues --- 0.02069 0.02079 0.02138 0.02144 0.02171 Eigenvalues --- 0.02179 0.02181 0.02182 0.02193 0.02212 Eigenvalues --- 0.02217 0.02235 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02393 0.02485 0.02525 0.02575 Eigenvalues --- 0.02785 0.02950 0.03872 0.04861 0.04922 Eigenvalues --- 0.05382 0.05615 0.05698 0.05823 0.05886 Eigenvalues --- 0.06770 0.07957 0.08170 0.09355 0.12785 Eigenvalues --- 0.14518 0.15769 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16007 0.16027 0.16078 0.16363 0.16821 Eigenvalues --- 0.17805 0.18837 0.19828 0.21969 0.22302 Eigenvalues --- 0.22580 0.23105 0.23352 0.23561 0.24065 Eigenvalues --- 0.24342 0.24672 0.24868 0.24936 0.24993 Eigenvalues --- 0.25008 0.25152 0.25653 0.25772 0.26189 Eigenvalues --- 0.26794 0.27757 0.28926 0.29486 0.30461 Eigenvalues --- 0.31793 0.32992 0.33188 0.34432 0.34435 Eigenvalues --- 0.34491 0.34607 0.34708 0.34809 0.35082 Eigenvalues --- 0.35335 0.35402 0.35408 0.35473 0.35489 Eigenvalues --- 0.35536 0.35621 0.35839 0.35874 0.36027 Eigenvalues --- 0.36150 0.41083 0.41677 0.42366 0.42587 Eigenvalues --- 0.42912 0.43258 0.45167 0.45430 0.46409 Eigenvalues --- 0.46737 0.46841 0.47527 0.47623 0.47709 Eigenvalues --- 0.48159 0.48596 0.48956 0.49861 0.52207 Eigenvalues --- 0.53230 0.54477 0.55754 0.56858 0.60708 Eigenvalues --- 0.63040 0.65297 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.07243468D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46290 -0.17890 -0.16187 -0.25776 0.05674 RFO-DIIS coefs: 0.02991 0.01895 0.01113 0.00660 0.01231 Iteration 1 RMS(Cart)= 0.00122777 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30255 0.00004 0.00009 0.00007 0.00015 3.30271 R2 3.23383 -0.00002 -0.00007 -0.00001 -0.00009 3.23375 R3 2.55300 0.00001 -0.00002 0.00003 0.00001 2.55301 R4 2.52977 -0.00000 0.00000 -0.00002 -0.00002 2.52975 R5 2.65266 -0.00002 -0.00002 -0.00002 -0.00004 2.65262 R6 1.84531 -0.00003 0.00002 -0.00005 -0.00003 1.84528 R7 2.54997 -0.00001 -0.00007 0.00002 -0.00005 2.54992 R8 2.73588 -0.00002 0.00002 -0.00004 -0.00002 2.73586 R9 2.53463 0.00000 0.00004 -0.00002 0.00002 2.53465 R10 2.45254 -0.00000 0.00004 -0.00004 0.00000 2.45254 R11 2.60049 0.00002 0.00007 -0.00001 0.00006 2.60055 R12 2.49991 -0.00001 -0.00001 -0.00000 -0.00001 2.49991 R13 2.49992 0.00002 0.00001 0.00002 0.00004 2.49996 R14 2.55553 0.00003 0.00006 0.00001 0.00006 2.55560 R15 2.19674 0.00003 0.00004 -0.00001 0.00003 2.19678 R16 2.94802 0.00001 0.00006 -0.00000 0.00006 2.94808 R17 2.92117 -0.00004 0.00008 -0.00014 -0.00006 2.92111 R18 2.89775 -0.00002 0.00013 -0.00017 -0.00004 2.89772 R19 2.89052 -0.00002 0.00002 -0.00008 -0.00005 2.89046 R20 2.84305 -0.00000 0.00000 -0.00002 -0.00002 2.84304 R21 2.06835 0.00000 -0.00009 0.00008 -0.00001 2.06834 R22 2.06570 -0.00000 -0.00000 -0.00001 -0.00001 2.06569 R23 2.05984 -0.00000 -0.00005 0.00003 -0.00002 2.05982 R24 2.63620 -0.00003 0.00004 -0.00010 -0.00006 2.63614 R25 2.63840 0.00002 0.00008 -0.00003 0.00005 2.63846 R26 2.06159 0.00000 0.00002 -0.00001 0.00001 2.06160 R27 2.06550 0.00000 -0.00004 0.00002 -0.00001 2.06548 R28 2.06555 0.00000 -0.00002 0.00002 -0.00000 2.06555 R29 2.61634 0.00001 -0.00002 0.00003 0.00001 2.61635 R30 2.62874 -0.00002 -0.00002 -0.00001 -0.00004 2.62871 R31 2.04883 -0.00000 -0.00001 0.00001 -0.00000 2.04883 R32 2.59430 -0.00000 -0.00001 0.00000 -0.00000 2.59429 R33 2.77718 -0.00001 0.00003 -0.00005 -0.00002 2.77716 R34 2.62037 -0.00001 0.00003 -0.00004 -0.00001 2.62037 R35 2.04736 -0.00000 0.00002 -0.00002 -0.00000 2.04736 R36 2.61854 0.00002 0.00003 0.00001 0.00004 2.61859 R37 2.04866 -0.00000 0.00002 -0.00002 0.00000 2.04866 R38 2.04321 -0.00000 -0.00003 0.00002 -0.00001 2.04319 R39 2.04216 -0.00000 0.00002 -0.00002 -0.00001 2.04215 R40 2.65039 0.00001 0.00007 -0.00004 0.00003 2.65042 R41 2.64966 -0.00002 0.00012 -0.00012 -0.00000 2.64965 R42 2.04355 0.00000 -0.00002 0.00002 -0.00000 2.04355 R43 2.61618 0.00003 -0.00001 0.00006 0.00004 2.61623 R44 2.05039 -0.00001 -0.00004 0.00000 -0.00004 2.05035 R45 2.61794 0.00001 -0.00005 0.00005 0.00000 2.61794 R46 2.04888 0.00000 -0.00004 0.00004 -0.00001 2.04887 R47 2.64978 -0.00002 0.00008 -0.00009 -0.00001 2.64977 R48 2.04989 -0.00001 -0.00000 -0.00002 -0.00002 2.04987 R49 2.64762 0.00000 0.00006 -0.00004 0.00002 2.64764 R50 2.05012 -0.00001 0.00001 -0.00003 -0.00002 2.05010 R51 2.69977 -0.00000 -0.00010 0.00006 -0.00004 2.69973 A1 1.56323 -0.00001 -0.00001 -0.00003 -0.00004 1.56319 A2 1.87019 0.00002 -0.00016 0.00022 0.00006 1.87025 A3 2.09737 -0.00001 0.00006 -0.00001 0.00005 2.09742 A4 1.91062 0.00001 0.00005 -0.00006 -0.00001 1.91061 A5 2.27437 0.00001 -0.00008 0.00006 -0.00002 2.27435 A6 1.95628 -0.00001 -0.00005 0.00002 -0.00003 1.95625 A7 1.79302 0.00001 -0.00011 0.00013 0.00003 1.79305 A8 1.79104 -0.00001 -0.00016 0.00011 -0.00005 1.79099 A9 1.87351 0.00001 -0.00014 0.00023 0.00008 1.87360 A10 1.90483 -0.00001 0.00007 0.00001 0.00008 1.90490 A11 1.93210 -0.00001 0.00002 -0.00004 -0.00002 1.93208 A12 1.91968 -0.00000 -0.00012 0.00004 -0.00008 1.91960 A13 1.90790 -0.00000 0.00009 -0.00013 -0.00004 1.90785 A14 1.92517 0.00000 0.00008 -0.00009 -0.00002 1.92516 A15 1.94073 0.00001 0.00007 -0.00003 0.00004 1.94077 A16 1.96875 0.00001 -0.00004 0.00007 0.00003 1.96878 A17 1.85561 -0.00001 -0.00008 0.00001 -0.00007 1.85554 A18 1.91982 -0.00002 -0.00003 -0.00006 -0.00009 1.91972 A19 1.90211 -0.00000 0.00003 -0.00005 -0.00002 1.90209 A20 1.87350 0.00001 0.00004 0.00007 0.00011 1.87360 A21 1.94448 -0.00005 0.00007 -0.00017 -0.00010 1.94437 A22 1.89385 0.00001 0.00001 0.00001 0.00002 1.89387 A23 1.87766 0.00002 -0.00010 0.00016 0.00006 1.87772 A24 1.89489 0.00001 0.00010 -0.00007 0.00004 1.89493 A25 1.94551 0.00001 -0.00004 0.00003 -0.00000 1.94550 A26 1.90659 -0.00001 -0.00005 0.00005 -0.00001 1.90658 A27 2.14743 0.00002 0.00009 0.00000 0.00009 2.14752 A28 2.10590 -0.00002 -0.00003 -0.00002 -0.00005 2.10585 A29 2.02984 -0.00001 -0.00006 0.00002 -0.00004 2.02980 A30 1.92338 0.00001 0.00016 -0.00008 0.00008 1.92346 A31 1.93076 0.00000 -0.00003 0.00003 -0.00000 1.93076 A32 1.92050 -0.00000 -0.00007 0.00001 -0.00006 1.92045 A33 1.90000 -0.00000 -0.00002 0.00002 -0.00000 1.90000 A34 1.89680 -0.00000 -0.00001 -0.00000 -0.00002 1.89678 A35 1.89170 0.00000 -0.00003 0.00002 -0.00001 1.89169 A36 1.98250 -0.00000 0.00001 -0.00000 0.00001 1.98251 A37 2.10996 -0.00001 -0.00002 -0.00002 -0.00004 2.10992 A38 2.19045 0.00001 0.00000 0.00002 0.00003 2.19048 A39 2.08241 -0.00000 0.00006 -0.00007 -0.00001 2.08240 A40 2.04271 -0.00001 -0.00009 0.00006 -0.00004 2.04268 A41 2.15807 0.00001 0.00004 0.00001 0.00005 2.15811 A42 2.13383 0.00000 0.00004 -0.00002 0.00002 2.13385 A43 2.05525 0.00001 0.00005 -0.00000 0.00005 2.05530 A44 2.09407 -0.00001 -0.00009 0.00002 -0.00007 2.09401 A45 2.00067 -0.00000 0.00001 -0.00003 -0.00002 2.00065 A46 2.07634 -0.00001 0.00010 -0.00010 0.00000 2.07634 A47 2.20616 0.00001 -0.00011 0.00013 0.00002 2.20618 A48 2.04881 -0.00000 -0.00001 0.00001 -0.00000 2.04881 A49 2.11092 -0.00000 0.00002 -0.00001 0.00001 2.11093 A50 2.12345 0.00000 -0.00001 0.00001 -0.00000 2.12344 A51 2.06698 0.00000 -0.00002 0.00003 0.00001 2.06699 A52 2.12187 -0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09433 -0.00000 0.00002 -0.00003 -0.00001 2.09432 A54 1.92739 -0.00000 0.00006 -0.00003 0.00003 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0.00000 0.00010 -0.00004 0.00006 3.14082 D98 -0.00243 0.00000 0.00004 -0.00001 0.00004 -0.00239 D99 -0.00186 -0.00000 0.00003 -0.00003 -0.00001 -0.00187 D100 3.13814 -0.00000 -0.00003 -0.00001 -0.00003 3.13811 D101 -3.13629 -0.00000 -0.00011 -0.00002 -0.00014 -3.13642 D102 0.01306 -0.00000 -0.00023 -0.00004 -0.00027 0.01279 D103 0.00474 -0.00000 -0.00006 -0.00001 -0.00006 0.00468 D104 -3.12910 -0.00000 -0.00017 -0.00003 -0.00020 -3.12930 D105 3.13726 0.00000 0.00010 0.00000 0.00011 3.13737 D106 -0.00236 0.00000 0.00010 0.00002 0.00012 -0.00224 D107 -0.00378 0.00000 0.00005 -0.00001 0.00004 -0.00374 D108 3.13979 0.00000 0.00004 0.00000 0.00005 3.13984 D109 -0.00246 0.00000 0.00003 0.00000 0.00003 -0.00243 D110 -3.14034 0.00000 -0.00002 0.00001 -0.00001 -3.14035 D111 3.13150 0.00000 0.00014 0.00002 0.00016 3.13166 D112 -0.00638 0.00000 0.00009 0.00003 0.00012 -0.00626 D113 0.00056 0.00000 -0.00002 0.00004 0.00002 0.00058 D114 -3.13974 -0.00000 -0.00002 -0.00001 -0.00002 -3.13976 D115 3.14014 0.00000 -0.00001 0.00002 0.00001 3.14015 D116 -0.00015 -0.00000 -0.00001 -0.00002 -0.00003 -0.00019 D117 -0.00084 0.00000 0.00001 0.00003 0.00003 -0.00081 D118 -3.14095 0.00000 -0.00002 0.00005 0.00003 -3.14091 D119 3.13706 0.00000 0.00006 0.00001 0.00007 3.13712 D120 -0.00305 0.00000 0.00003 0.00004 0.00007 -0.00298 D121 0.00179 -0.00000 -0.00001 -0.00004 -0.00006 0.00173 D122 -3.14129 -0.00000 0.00001 -0.00007 -0.00006 -3.14135 D123 -3.14109 -0.00000 -0.00001 0.00000 -0.00001 -3.14111 D124 -0.00099 -0.00000 0.00001 -0.00002 -0.00001 -0.00101 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.007507 0.000006 NO RMS Displacement 0.001228 0.000004 NO Predicted change in Energy=-1.013063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748073 -1.703249 2.572755 2 9 0 -3.565122 -1.103534 1.741448 3 9 0 -6.999394 -1.094992 -1.431203 4 8 0 -0.861226 0.275269 -1.258035 5 7 0 -2.123377 2.034444 0.720664 6 7 0 1.547449 -1.025566 0.236943 7 7 0 -1.820949 2.732747 -0.393644 8 7 0 -3.502582 3.733227 0.723390 9 7 0 8.640649 0.950649 -1.672644 10 6 0 -1.551461 -0.213821 -0.137876 11 6 0 -0.886186 -1.566338 0.264473 12 6 0 -1.423953 0.802629 1.019715 13 6 0 -3.028019 -0.455124 -0.473856 14 6 0 -0.802566 -2.518414 -0.929737 15 6 0 0.476831 -1.386675 0.875484 16 6 0 -3.962284 -0.884594 0.468849 17 6 0 -3.504961 -0.254951 -1.770722 18 6 0 2.647850 -0.970456 1.061487 19 6 0 -5.297867 -1.106597 0.179360 20 6 0 -4.836909 -0.464777 -2.112645 21 6 0 -3.128089 2.641360 1.369688 22 6 0 2.400040 -1.305791 2.369475 23 6 0 -5.712709 -0.887468 -1.125498 24 6 0 3.942504 -0.567620 0.494609 25 6 0 -2.677808 3.739616 -0.348335 26 6 0 5.123277 -0.603788 1.250650 27 6 0 4.006536 -0.133752 -0.837172 28 6 0 6.331827 -0.214106 0.699063 29 6 0 5.210372 0.257536 -1.400095 30 6 0 6.382291 0.220482 -0.633133 31 6 0 7.627372 0.622742 -1.206689 32 1 0 -1.530812 -2.010500 1.029426 33 1 0 -0.365277 1.031605 1.166936 34 1 0 -1.837835 0.405609 1.946643 35 1 0 -0.143959 -2.105693 -1.695291 36 1 0 -1.792555 -2.678773 -1.364330 37 1 0 -0.405404 -3.485439 -0.610568 38 1 0 -1.055074 1.230206 -1.321506 39 1 0 -2.796314 0.067578 -2.525220 40 1 0 -5.986651 -1.438429 0.946989 41 1 0 -5.195186 -0.306426 -3.123511 42 1 0 -3.541903 2.263359 2.294292 43 1 0 3.082782 -1.336088 3.206598 44 1 0 -2.698552 4.501535 -1.115453 45 1 0 5.105202 -0.945981 2.280115 46 1 0 3.093829 -0.107493 -1.421809 47 1 0 7.239853 -0.246739 1.291596 48 1 0 5.249848 0.593397 -2.430905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.742134 4.675469 0.000000 4 O 4.602100 4.267206 6.291639 0.000000 5 N 5.064169 3.601046 6.180570 2.933082 0.000000 6 N 2.560132 5.329915 8.708391 3.119110 4.803396 7 N 5.922622 4.724173 6.522608 2.776226 1.349360 8 N 7.144473 4.943138 6.338901 4.781242 2.188168 9 N 9.346622 12.839647 15.775104 9.534866 11.080018 10 C 3.854059 2.894525 5.668257 1.403706 2.473636 11 C 2.831557 3.093920 6.361509 2.389596 3.834629 12 C 3.661838 2.956174 6.379147 2.404768 1.447754 13 C 5.009843 2.369913 4.134945 2.417313 2.905719 14 C 3.916175 4.094976 6.377952 2.813519 5.019649 15 C 1.747718 4.143362 7.829421 3.017343 4.299896 16 C 5.223417 1.350992 3.588663 3.734163 3.459158 17 C 6.249133 3.613731 3.609987 2.744689 3.654738 18 C 2.535759 6.251486 9.964856 4.386984 5.648911 19 C 6.529757 2.332923 2.342914 4.864097 4.498503 20 C 7.394512 4.108465 2.353270 4.133290 4.651559 21 C 5.945387 3.788593 6.065668 4.200236 1.341278 22 C 1.711225 6.001540 10.140955 5.127810 5.859783 23 C 7.488944 3.588620 1.338686 4.990633 4.982890 24 C 3.976524 7.629303 11.122591 5.182475 6.604298 25 C 7.063583 5.348890 6.574356 4.016121 2.087526 26 C 4.700977 8.716588 12.425489 6.548321 7.730145 27 C 4.970766 8.057280 11.063786 4.903013 6.686087 28 C 6.075079 9.991359 13.529060 7.470591 8.749110 29 C 6.288110 9.419718 12.284490 6.073285 7.838296 30 C 6.761869 10.312259 13.469851 7.270629 8.801682 31 C 8.186525 11.702285 14.728996 8.495862 10.039158 32 H 2.769402 2.338371 6.066155 3.302357 4.099761 33 H 3.270367 3.889459 7.435338 2.588144 2.072621 34 H 3.395028 2.302854 6.348492 3.352718 2.058558 35 H 4.378801 4.951752 6.934569 2.524806 5.186103 36 H 4.786134 3.907586 5.442794 3.099200 5.164403 37 H 3.826259 4.603180 7.061755 3.843164 5.932345 38 H 5.198246 4.596561 6.383849 0.976478 2.441009 39 H 6.456614 4.490771 4.496034 2.322383 3.854500 40 H 6.933235 2.570432 2.607565 5.836855 5.199708 41 H 8.349904 5.192332 2.596326 4.754112 5.449162 42 H 5.849394 3.412059 6.091969 4.874173 2.130945 43 H 2.446922 6.811415 11.100342 6.171273 6.681649 44 H 7.998840 6.350561 7.065271 4.610577 3.128688 45 H 4.432118 8.688470 12.661649 7.043310 7.972903 46 H 4.899546 7.439081 10.141420 3.976907 6.033020 47 H 6.775397 10.848223 14.522029 8.508853 9.654006 48 H 7.111763 9.899080 12.405402 6.230734 8.146990 6 7 8 9 10 6 N 0.000000 7 N 5.086124 0.000000 8 N 6.955973 2.253135 0.000000 9 N 7.606933 10.689095 12.686284 0.000000 10 C 3.225316 2.969899 4.486406 10.372589 0.000000 11 C 2.493146 4.448486 5.928029 10.042322 1.560057 12 C 3.575508 2.424983 3.605123 10.419545 1.545783 13 C 4.665356 3.409688 4.381883 11.814022 1.533406 14 C 3.018661 5.375796 7.007562 10.087647 2.549321 15 C 1.297828 4.884682 6.486314 8.865888 2.552735 16 C 5.516414 4.291196 4.647622 12.914644 2.574902 17 C 5.491031 3.695751 4.703846 12.205693 2.546379 18 C 1.376151 5.983417 7.750275 6.861469 4.432289 19 C 6.846038 5.211320 5.190656 14.210715 3.864356 20 C 6.826059 4.719654 5.238966 13.558820 3.841466 21 C 6.048976 2.196886 1.322921 12.272632 3.593127 22 C 2.313683 6.462303 7.933616 7.770164 4.805577 23 C 7.388181 5.365386 5.445537 14.480917 4.329571 24 C 2.452019 6.700657 8.601101 5.392095 5.541558 25 C 6.395492 1.322894 1.352363 11.731991 4.116141 26 C 3.740593 7.877718 9.669186 4.830510 6.828777 27 C 2.827749 6.509464 8.589281 4.832074 5.602389 28 C 4.874658 8.737603 10.597058 3.508890 7.927591 29 C 4.212273 7.521907 9.617962 3.510198 6.894763 30 C 5.068073 8.582656 10.577819 2.591121 7.961050 31 C 6.462697 9.715139 11.716493 1.162483 9.278641 32 H 3.327735 4.960615 6.080456 10.932896 2.142680 33 H 2.958946 2.729152 4.163914 9.443330 2.158854 34 H 4.053577 3.300424 3.916730 11.099322 2.193382 35 H 2.785869 5.283661 7.157049 9.301134 2.825913 36 H 4.056206 5.497962 6.956760 11.050770 2.763749 37 H 3.253135 6.380960 7.967502 10.131039 3.498624 38 H 3.780264 1.924869 4.054258 9.706106 1.931992 39 H 5.262394 3.549377 4.948663 11.502645 2.707076 40 H 7.578740 6.045584 5.741657 15.050850 4.727316 41 H 7.567890 5.298511 5.829438 13.968379 4.711616 42 H 6.399314 3.225990 2.151695 12.879223 4.001715 43 H 3.357457 7.318724 8.673597 7.741192 5.824190 44 H 7.099743 2.102334 2.148978 11.895240 4.950359 45 H 4.103473 8.285746 9.920299 5.632130 7.119965 46 H 2.446550 5.768807 7.928787 5.652415 4.820634 47 H 5.841431 9.685840 11.470088 3.490370 8.906833 48 H 4.842128 7.663120 9.819020 3.492868 7.222699 11 12 13 14 15 11 C 0.000000 12 C 2.543932 0.000000 13 C 2.523365 2.526999 0.000000 14 C 1.529568 3.900745 3.068816 0.000000 15 C 1.504470 2.902902 3.869429 2.485259 0.000000 16 C 3.157360 3.097305 1.394987 3.822202 4.485887 17 C 3.566474 3.638078 1.396211 3.624011 4.913031 18 C 3.671474 4.441302 5.902401 4.273935 2.218369 19 C 4.436388 4.399835 2.450167 4.840564 5.823244 20 C 4.740500 4.802735 2.440862 4.678955 6.165602 21 C 4.894114 2.531302 3.605119 6.108901 5.428145 22 C 3.911292 4.570582 6.186436 4.755202 2.436654 23 C 5.068354 5.084466 2.796269 5.177626 6.524075 24 C 4.936259 5.563469 7.038379 5.324477 3.581454 25 C 5.633702 3.474134 4.211206 6.558773 6.142341 26 C 6.165444 6.700564 8.333045 6.598143 4.726851 27 C 5.215808 5.815071 7.051258 5.368673 4.118474 28 C 7.356434 7.828710 9.436130 7.672183 5.973862 29 C 6.577638 7.082858 8.320870 6.639470 5.503463 30 C 7.538514 8.000516 9.435876 7.694914 6.303439 31 C 8.912747 9.322860 10.734812 9.000412 7.713847 32 H 1.094521 2.815175 2.630718 2.150961 2.107958 33 H 2.799124 1.093114 3.463056 4.146070 2.577241 34 H 2.761143 1.090010 2.831292 4.230278 3.117266 35 H 2.163903 4.179471 3.540350 1.090951 2.740666 36 H 2.170718 4.235528 2.695168 1.093007 3.440407 37 H 2.163283 4.699233 4.009938 1.093043 2.718731 38 H 3.219396 2.408362 2.729718 3.777485 3.744538 39 H 3.755084 3.871723 2.129554 3.634275 4.938940 40 H 5.147517 5.083881 3.426251 5.618114 6.464085 41 H 5.624348 5.711263 3.426280 5.385225 7.023580 42 H 5.083265 2.871236 3.913678 6.384645 5.611238 43 H 4.945889 5.446763 7.187748 5.796817 3.496802 44 H 6.481354 4.457067 5.008859 7.273853 6.979822 45 H 6.351724 6.875763 8.600848 6.904884 4.856853 46 H 4.562050 5.215335 6.204554 4.608315 3.709790 47 H 8.296315 8.731359 10.420626 8.647273 6.871031 48 H 7.041337 7.515994 8.570444 6.969116 6.134703 16 17 18 19 20 16 C 0.000000 17 C 2.370923 0.000000 18 C 6.637204 6.811053 0.000000 19 C 1.384511 2.782559 7.995693 0.000000 20 C 2.757776 1.391051 8.145701 2.424398 0.000000 21 C 3.733596 4.288686 6.819214 4.491324 4.969386 22 C 6.653492 7.287972 1.372841 8.005877 8.553955 23 C 2.367686 2.385486 8.642265 1.386639 1.385696 24 C 7.911183 7.790650 1.469611 9.261444 9.158955 25 C 4.868366 4.320178 7.248105 5.534343 5.044941 26 C 9.123458 9.148599 2.509575 10.488123 10.513628 27 C 8.109966 7.570257 2.480122 9.410191 8.941081 28 C 10.318493 10.142185 3.778241 11.675463 11.519948 29 C 9.430537 8.738251 3.759504 10.713479 10.098382 30 C 10.461635 9.963830 4.270377 11.783352 11.337062 31 C 11.806762 11.181114 5.698995 13.113869 12.544391 32 H 2.737511 3.849681 4.306268 3.966151 4.815822 33 H 4.134925 4.488059 3.619158 5.466046 5.743718 34 H 2.891675 4.127282 4.774771 4.169158 5.121507 35 H 4.555676 3.837612 4.084457 5.574520 4.989045 36 H 3.359665 2.995397 5.340425 4.140282 3.837948 37 H 4.536621 4.624853 4.294562 5.497188 5.569459 38 H 4.016170 2.899903 4.922724 5.070951 4.219141 39 H 3.351204 1.084192 6.601584 3.866679 2.148871 40 H 2.152537 3.865924 8.647932 1.083416 3.410465 41 H 3.841793 2.165536 8.914503 3.399967 1.084107 42 H 3.663137 4.782008 7.091574 4.348902 5.342365 43 H 7.571794 8.327120 2.219088 8.913591 9.579928 44 H 5.754773 4.868658 7.953979 6.315387 5.498292 45 H 9.246825 9.540530 2.743033 10.614274 10.879957 46 H 7.346238 6.609653 2.666526 8.601309 7.968784 47 H 11.250407 11.172685 4.654375 12.616293 12.549286 48 H 9.770179 8.820556 4.627400 10.998079 10.147102 21 22 23 24 25 21 C 0.000000 22 C 6.865842 0.000000 23 C 5.035756 8.843446 0.000000 24 C 7.813873 2.537561 9.795418 0.000000 25 C 2.088187 7.656838 5.587890 7.943008 0.000000 26 C 8.867367 3.026648 11.097079 1.402544 9.070769 27 C 7.967080 3.773207 9.752690 1.402135 7.740957 28 C 9.904214 4.409195 12.200545 2.423971 9.894569 29 C 9.104079 4.954959 10.986362 2.424515 8.686453 30 C 10.015951 5.215697 12.155617 2.800976 9.723725 31 C 11.242441 6.620664 13.425539 4.229613 10.800390 32 H 4.930200 4.212357 4.836648 5.685519 6.023094 33 H 3.203989 3.815299 6.126428 4.643978 3.870035 34 H 2.645035 4.589909 5.111237 6.038866 4.133773 35 H 6.390120 4.861492 5.728849 4.884723 6.511707 36 H 6.128811 5.779640 4.316645 6.387764 6.558326 37 H 6.990858 4.637029 5.931450 5.351578 7.578523 38 H 3.678488 5.656186 5.120208 5.613042 3.142844 39 H 4.680250 7.269545 3.372936 7.411783 4.270450 40 H 4.999473 8.507506 2.161899 9.977529 6.280005 41 H 5.757705 9.426510 2.144177 9.831399 5.514459 42 H 1.081212 6.931896 5.131771 8.201809 3.147931 43 H 7.600608 1.080661 9.814732 2.946956 8.460775 44 H 3.133797 8.477347 6.174673 8.508364 1.081398 45 H 9.026903 2.730449 11.341465 2.164037 9.457210 46 H 7.352613 4.036223 8.845976 2.145838 7.018860 47 H 10.762966 5.070227 13.191730 3.407442 10.813899 48 H 9.424887 5.896776 11.138883 3.408187 8.779722 26 27 28 29 30 26 C 0.000000 27 C 2.413927 0.000000 28 C 1.384447 2.788092 0.000000 29 C 2.788533 1.385355 2.426227 0.000000 30 C 2.411053 2.410669 1.402198 1.401071 0.000000 31 C 3.716636 3.717429 2.451661 2.452075 1.428638 32 H 6.804754 6.137475 8.072006 7.515991 8.388003 33 H 5.727630 4.948461 6.828024 6.186816 7.030494 34 H 7.068265 6.495939 8.287575 7.803833 8.617424 35 H 6.219169 4.674562 7.158690 5.860107 7.009366 36 H 7.679350 6.354879 8.737149 7.593693 8.704507 37 H 6.506485 5.545301 7.603094 6.794862 7.733509 38 H 6.939131 5.264490 7.793269 6.340983 7.537095 39 H 8.799310 7.012048 9.684953 8.087584 9.372842 40 H 11.145373 10.234706 12.381654 11.565398 12.579329 41 H 11.211262 9.483083 12.144655 10.562379 11.854012 42 H 9.186679 8.516522 10.304036 9.709488 10.546696 43 H 2.919866 4.318681 4.254747 5.318637 5.296528 44 H 9.635548 8.156074 10.347826 8.980180 10.050958 45 H 1.084998 3.403566 2.130722 3.873430 3.388009 46 H 3.392197 1.084215 3.872221 2.147899 3.397581 47 H 2.146871 3.872823 1.084744 3.408561 2.158307 48 H 3.873386 2.148151 3.408730 1.084864 2.157192 31 32 33 34 35 31 C 0.000000 32 H 9.788080 0.000000 33 H 8.347677 3.260642 0.000000 34 H 9.979018 2.602525 1.779956 0.000000 35 H 8.250859 3.058840 4.252524 4.737039 0.000000 36 H 9.982979 2.499033 4.712891 4.525264 1.776464 37 H 9.042013 2.476200 4.854360 4.871493 1.774451 38 H 8.704427 4.031797 2.589904 3.460271 3.478228 39 H 10.521405 4.307599 4.524523 4.585903 3.528013 40 H 13.936585 4.493169 6.144045 4.648920 6.447010 41 H 12.998291 5.794686 6.597445 6.122521 5.549060 42 H 11.819527 4.889811 3.588747 2.544787 6.822860 43 H 6.630793 5.145887 4.653526 5.369680 5.918839 44 H 11.030778 6.954906 4.763810 5.185930 7.107575 45 H 4.580397 6.836235 5.922513 7.081227 6.685991 46 H 4.597013 5.569317 4.468172 5.994252 3.814560 47 H 2.673499 8.950092 7.712828 9.124641 8.179113 48 H 2.674357 8.045590 6.683271 8.332673 6.076131 36 37 38 39 40 36 H 0.000000 37 H 1.772867 0.000000 38 H 3.978169 4.812984 0.000000 39 H 3.146052 4.691085 2.415068 0.000000 40 H 4.946827 6.145450 6.048813 4.950005 0.000000 41 H 4.505624 6.273996 4.769591 2.500484 4.298467 42 H 6.392997 7.164113 4.508406 5.348370 4.636298 43 H 6.816531 5.599812 6.649168 8.329933 9.347241 44 H 7.241518 8.324974 3.666752 4.653705 7.095663 45 H 7.991471 6.720987 7.460326 9.303360 11.182529 46 H 5.521914 4.930848 4.360378 5.995161 9.478276 47 H 9.723843 8.518060 8.821308 10.742045 13.284551 48 H 7.838374 7.206413 6.433376 8.063876 11.907871 41 42 43 44 45 41 H 0.000000 42 H 6.220107 0.000000 43 H 10.471639 7.594391 0.000000 44 H 5.777713 4.164977 9.283414 0.000000 45 H 11.649301 9.223476 2.258482 10.104647 0.000000 46 H 8.464228 7.966385 4.788706 7.408689 4.295686 47 H 13.195716 11.115407 4.704801 11.274391 2.454148 48 H 10.506575 10.119840 6.340388 8.954386 4.958257 46 47 48 46 H 0.000000 47 H 4.956961 0.000000 48 H 2.481519 4.303831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758589 0.0625661 0.0596892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5565356241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000009 -0.000005 -0.000078 Rot= 1.000000 -0.000029 -0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2524 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2729 1897. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760519 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 0.000005024 0.000001707 0.000006362 2 9 0.000001676 -0.000006609 0.000008695 3 9 -0.000004324 0.000002092 -0.000001699 4 8 -0.000029616 0.000013457 0.000007837 5 7 -0.000017240 0.000003158 -0.000000244 6 7 -0.000019313 0.000007883 0.000018473 7 7 0.000004198 0.000005270 0.000006788 8 7 -0.000006459 -0.000023057 -0.000002213 9 7 -0.000007659 -0.000017614 -0.000001150 10 6 0.000007056 0.000003097 -0.000005205 11 6 0.000005674 0.000012503 -0.000004237 12 6 -0.000005109 -0.000003123 -0.000015466 13 6 0.000000624 -0.000005116 0.000019320 14 6 -0.000001236 0.000003264 0.000005998 15 6 0.000007724 -0.000006614 -0.000032079 16 6 0.000017101 0.000005381 -0.000022627 17 6 -0.000002602 0.000001961 -0.000003752 18 6 0.000021254 0.000005813 0.000005477 19 6 -0.000022191 0.000000017 -0.000018279 20 6 0.000006609 0.000001539 -0.000001680 21 6 0.000012131 0.000010328 0.000019648 22 6 -0.000005779 -0.000010722 -0.000010166 23 6 0.000003626 -0.000005527 0.000020044 24 6 -0.000003779 -0.000006188 -0.000006792 25 6 0.000020512 0.000001070 -0.000006973 26 6 -0.000011008 0.000007655 -0.000012303 27 6 0.000000846 -0.000008827 0.000019904 28 6 -0.000003551 0.000000919 -0.000017894 29 6 0.000006277 -0.000000352 0.000003350 30 6 -0.000003201 -0.000016562 0.000003888 31 6 0.000016785 0.000040460 -0.000001439 32 1 -0.000007093 -0.000003861 0.000003693 33 1 0.000001814 0.000002908 -0.000001598 34 1 0.000004908 -0.000002584 0.000002259 35 1 -0.000001122 0.000001801 -0.000000396 36 1 -0.000003374 -0.000002463 -0.000005886 37 1 0.000003783 -0.000003299 -0.000005496 38 1 0.000010320 -0.000011360 0.000009920 39 1 -0.000000236 0.000005124 0.000002405 40 1 0.000004253 0.000000165 0.000000245 41 1 0.000000251 0.000002703 0.000003881 42 1 -0.000001831 -0.000006750 0.000005678 43 1 -0.000000684 -0.000005441 -0.000002182 44 1 -0.000003296 0.000003033 0.000005145 45 1 0.000001395 -0.000000081 0.000003972 46 1 -0.000005485 0.000002212 -0.000001839 47 1 0.000000025 -0.000000897 -0.000003599 48 1 0.000002323 0.000001528 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040460 RMS 0.000009884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030611 RMS 0.000005940 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= -9.04D-08 DEPred=-1.01D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 4.46D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00363 0.00463 0.00688 0.00707 Eigenvalues --- 0.00905 0.01012 0.01282 0.01499 0.01633 Eigenvalues --- 0.01702 0.01787 0.01898 0.01979 0.02061 Eigenvalues --- 0.02068 0.02123 0.02142 0.02151 0.02174 Eigenvalues --- 0.02178 0.02181 0.02182 0.02196 0.02212 Eigenvalues --- 0.02217 0.02238 0.02248 0.02270 0.02279 Eigenvalues --- 0.02286 0.02409 0.02498 0.02521 0.02575 Eigenvalues --- 0.02859 0.03835 0.03922 0.04906 0.04938 Eigenvalues --- 0.05424 0.05631 0.05707 0.05861 0.05955 Eigenvalues --- 0.06751 0.08022 0.08378 0.09351 0.12741 Eigenvalues --- 0.14561 0.15694 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16013 0.16070 0.16142 0.16352 0.16900 Eigenvalues --- 0.17815 0.18937 0.19655 0.21975 0.22313 Eigenvalues --- 0.22700 0.22911 0.23502 0.23866 0.24059 Eigenvalues --- 0.24349 0.24715 0.24833 0.24965 0.24991 Eigenvalues --- 0.25014 0.25235 0.25530 0.25831 0.26158 Eigenvalues --- 0.27222 0.27793 0.28985 0.29447 0.30289 Eigenvalues --- 0.31838 0.33016 0.33231 0.34408 0.34446 Eigenvalues --- 0.34489 0.34611 0.34740 0.34863 0.35031 Eigenvalues --- 0.35396 0.35406 0.35443 0.35480 0.35488 Eigenvalues --- 0.35546 0.35625 0.35825 0.35891 0.35995 Eigenvalues --- 0.36340 0.41297 0.41691 0.42291 0.42415 Eigenvalues --- 0.42874 0.43256 0.45112 0.45398 0.46369 Eigenvalues --- 0.46772 0.46936 0.47481 0.47622 0.47721 Eigenvalues --- 0.48246 0.48645 0.48788 0.49942 0.52423 Eigenvalues --- 0.53275 0.53908 0.55638 0.56931 0.61152 Eigenvalues --- 0.63181 0.65589 1.26912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.36506995D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25279 0.39624 -0.49068 -0.23388 -0.01156 RFO-DIIS coefs: 0.06129 0.02659 -0.00186 -0.00461 0.00568 Iteration 1 RMS(Cart)= 0.00067718 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30271 0.00001 0.00010 0.00001 0.00011 3.30282 R2 3.23375 -0.00000 -0.00015 0.00011 -0.00004 3.23371 R3 2.55301 0.00001 -0.00005 0.00007 0.00002 2.55303 R4 2.52975 0.00000 0.00005 -0.00007 -0.00002 2.52973 R5 2.65262 -0.00002 0.00002 -0.00008 -0.00006 2.65256 R6 1.84528 -0.00001 -0.00000 -0.00002 -0.00003 1.84525 R7 2.54992 0.00000 -0.00009 0.00006 -0.00002 2.54990 R8 2.73586 -0.00001 0.00005 -0.00007 -0.00002 2.73584 R9 2.53465 -0.00001 0.00001 0.00000 0.00001 2.53466 R10 2.45254 -0.00002 0.00008 -0.00010 -0.00002 2.45252 R11 2.60055 0.00001 0.00008 -0.00004 0.00004 2.60059 R12 2.49991 -0.00001 -0.00000 -0.00001 -0.00001 2.49989 R13 2.49996 -0.00000 0.00007 -0.00007 0.00000 2.49996 R14 2.55560 0.00001 0.00008 -0.00004 0.00004 2.55564 R15 2.19678 -0.00001 0.00005 -0.00004 0.00001 2.19679 R16 2.94808 -0.00000 -0.00006 0.00009 0.00004 2.94812 R17 2.92111 -0.00001 0.00006 -0.00009 -0.00003 2.92108 R18 2.89772 -0.00001 0.00003 -0.00004 -0.00001 2.89771 R19 2.89046 0.00000 -0.00004 0.00002 -0.00002 2.89044 R20 2.84304 -0.00000 -0.00002 0.00001 -0.00001 2.84302 R21 2.06834 0.00001 -0.00005 0.00005 0.00000 2.06835 R22 2.06569 0.00000 -0.00001 0.00001 -0.00000 2.06568 R23 2.05982 -0.00000 -0.00004 0.00003 -0.00001 2.05981 R24 2.63614 -0.00001 -0.00001 -0.00003 -0.00004 2.63610 R25 2.63846 0.00000 0.00008 -0.00004 0.00004 2.63849 R26 2.06160 -0.00000 0.00003 -0.00003 0.00000 2.06160 R27 2.06548 0.00000 -0.00003 0.00003 -0.00000 2.06548 R28 2.06555 0.00000 -0.00001 0.00001 0.00000 2.06556 R29 2.61635 0.00001 0.00001 0.00000 0.00001 2.61636 R30 2.62871 -0.00000 -0.00003 0.00000 -0.00003 2.62868 R31 2.04883 -0.00000 -0.00001 0.00001 -0.00000 2.04882 R32 2.59429 -0.00000 0.00001 -0.00002 -0.00001 2.59428 R33 2.77716 -0.00001 -0.00001 -0.00000 -0.00001 2.77715 R34 2.62037 -0.00002 -0.00000 -0.00001 -0.00001 2.62035 R35 2.04736 -0.00000 0.00001 -0.00001 -0.00000 2.04736 R36 2.61859 0.00000 0.00004 -0.00001 0.00003 2.61862 R37 2.04866 -0.00000 0.00001 -0.00001 0.00000 2.04866 R38 2.04319 0.00000 -0.00004 0.00004 -0.00000 2.04319 R39 2.04215 -0.00000 0.00000 -0.00000 -0.00000 2.04215 R40 2.65042 -0.00001 0.00008 -0.00007 0.00001 2.65043 R41 2.64965 -0.00002 0.00004 -0.00005 -0.00001 2.64964 R42 2.04355 0.00000 -0.00002 0.00002 -0.00000 2.04354 R43 2.61623 0.00001 0.00004 -0.00002 0.00002 2.61625 R44 2.05035 0.00000 -0.00006 0.00005 -0.00001 2.05034 R45 2.61794 0.00001 -0.00001 0.00002 0.00000 2.61794 R46 2.04887 0.00001 -0.00002 0.00003 0.00000 2.04887 R47 2.64977 -0.00001 0.00003 -0.00004 -0.00001 2.64976 R48 2.04987 -0.00000 -0.00002 0.00001 -0.00001 2.04986 R49 2.64764 -0.00001 0.00005 -0.00005 0.00001 2.64765 R50 2.05010 -0.00000 -0.00002 0.00001 -0.00001 2.05008 R51 2.69973 0.00001 -0.00009 0.00008 -0.00001 2.69973 A1 1.56319 0.00000 -0.00004 0.00001 -0.00002 1.56316 A2 1.87025 -0.00000 -0.00004 0.00007 0.00003 1.87028 A3 2.09742 -0.00002 0.00008 -0.00007 0.00001 2.09743 A4 1.91061 0.00001 -0.00001 0.00001 0.00001 1.91062 A5 2.27435 0.00001 -0.00005 0.00005 0.00000 2.27435 A6 1.95625 0.00001 -0.00011 0.00012 0.00001 1.95626 A7 1.79305 -0.00000 -0.00007 0.00008 0.00001 1.79306 A8 1.79099 0.00001 -0.00024 0.00024 -0.00001 1.79098 A9 1.87360 0.00001 -0.00008 0.00012 0.00005 1.87364 A10 1.90490 -0.00001 0.00023 -0.00021 0.00002 1.90493 A11 1.93208 -0.00000 -0.00002 -0.00000 -0.00002 1.93206 A12 1.91960 -0.00000 -0.00023 0.00019 -0.00004 1.91955 A13 1.90785 -0.00001 0.00002 -0.00005 -0.00003 1.90783 A14 1.92516 0.00001 0.00007 -0.00005 0.00002 1.92518 A15 1.94077 0.00000 0.00011 -0.00008 0.00003 1.94080 A16 1.96878 -0.00000 -0.00005 0.00006 0.00001 1.96879 A17 1.85554 -0.00000 -0.00009 0.00005 -0.00004 1.85550 A18 1.91972 -0.00000 -0.00007 0.00002 -0.00005 1.91967 A19 1.90209 -0.00000 -0.00002 0.00002 0.00000 1.90209 A20 1.87360 0.00000 0.00012 -0.00007 0.00005 1.87366 A21 1.94437 -0.00001 0.00010 -0.00013 -0.00003 1.94434 A22 1.89387 -0.00000 -0.00001 -0.00001 -0.00002 1.89385 A23 1.87772 0.00001 -0.00005 0.00010 0.00005 1.87776 A24 1.89493 0.00000 0.00011 -0.00009 0.00002 1.89495 A25 1.94550 0.00000 -0.00004 0.00003 -0.00001 1.94549 A26 1.90658 -0.00000 -0.00011 0.00011 -0.00000 1.90658 A27 2.14752 0.00002 0.00009 -0.00001 0.00008 2.14760 A28 2.10585 -0.00001 -0.00004 -0.00001 -0.00005 2.10580 A29 2.02980 -0.00000 -0.00005 0.00002 -0.00003 2.02977 A30 1.92346 -0.00000 0.00023 -0.00021 0.00002 1.92348 A31 1.93076 0.00001 -0.00003 0.00004 0.00002 1.93078 A32 1.92045 0.00000 -0.00009 0.00008 -0.00001 1.92043 A33 1.90000 -0.00000 -0.00003 0.00003 -0.00000 1.90000 A34 1.89678 -0.00000 -0.00004 0.00003 -0.00002 1.89677 A35 1.89169 -0.00000 -0.00004 0.00003 -0.00001 1.89168 A36 1.98251 -0.00001 0.00005 -0.00006 -0.00001 1.98249 A37 2.10992 -0.00000 -0.00009 0.00007 -0.00002 2.10990 A38 2.19048 0.00001 0.00004 -0.00001 0.00003 2.19051 A39 2.08240 0.00000 0.00002 -0.00002 0.00000 2.08240 A40 2.04268 -0.00000 -0.00006 0.00003 -0.00003 2.04264 A41 2.15811 0.00000 0.00005 -0.00001 0.00003 2.15815 A42 2.13385 0.00000 0.00004 -0.00002 0.00001 2.13386 A43 2.05530 -0.00000 0.00011 -0.00011 0.00000 2.05530 A44 2.09401 0.00000 -0.00015 0.00013 -0.00002 2.09399 A45 2.00065 -0.00001 0.00001 -0.00004 -0.00003 2.00063 A46 2.07634 -0.00001 0.00007 -0.00008 -0.00001 2.07633 A47 2.20618 0.00001 -0.00008 0.00012 0.00003 2.20621 A48 2.04881 0.00000 -0.00002 0.00003 0.00000 2.04881 A49 2.11093 -0.00000 -0.00000 -0.00000 -0.00000 2.11093 A50 2.12344 0.00000 0.00003 -0.00002 0.00000 2.12345 A51 2.06699 0.00000 -0.00003 0.00004 0.00001 2.06700 A52 2.12187 -0.00000 -0.00002 0.00002 0.00000 2.12188 A53 2.09432 -0.00000 0.00005 -0.00006 -0.00002 2.09430 A54 1.92742 -0.00001 0.00014 -0.00014 -0.00001 1.92741 A55 2.14396 0.00000 -0.00018 0.00011 -0.00007 2.14389 A56 2.21178 0.00001 0.00004 0.00003 0.00008 2.21185 A57 1.92215 0.00000 0.00008 -0.00003 0.00005 1.92220 A58 2.10758 -0.00000 -0.00013 0.00008 -0.00006 2.10752 A59 2.25345 0.00000 0.00005 -0.00004 0.00001 2.25345 A60 2.06911 0.00000 0.00002 0.00001 0.00003 2.06914 A61 2.08528 -0.00000 -0.00004 0.00004 -0.00000 2.08528 A62 2.12879 -0.00000 0.00002 -0.00005 -0.00003 2.12877 A63 2.12546 0.00001 -0.00006 0.00009 0.00003 2.12549 A64 2.08453 -0.00000 0.00006 -0.00007 -0.00001 2.08451 A65 2.07320 -0.00001 -0.00000 -0.00002 -0.00002 2.07319 A66 2.00267 -0.00001 0.00018 -0.00019 -0.00001 2.00266 A67 2.12279 0.00001 -0.00011 0.00012 0.00001 2.12280 A68 2.15772 0.00000 -0.00008 0.00007 -0.00000 2.15771 A69 2.10935 0.00000 -0.00000 0.00001 0.00000 2.10935 A70 2.10084 0.00000 0.00006 -0.00004 0.00003 2.10086 A71 2.07298 -0.00000 -0.00006 0.00003 -0.00003 2.07295 A72 2.10951 0.00000 0.00006 -0.00004 0.00002 2.10953 A73 2.07284 -0.00000 0.00006 -0.00009 -0.00002 2.07282 A74 2.10083 -0.00000 -0.00012 0.00012 0.00000 2.10083 A75 2.09114 0.00001 -0.00008 0.00008 -0.00000 2.09114 A76 2.09975 -0.00000 -0.00004 0.00004 0.00000 2.09976 A77 2.09228 -0.00000 0.00012 -0.00012 0.00000 2.09229 A78 2.09087 0.00000 -0.00011 0.00010 -0.00001 2.09086 A79 2.10036 0.00000 0.00000 0.00001 0.00002 2.10037 A80 2.09196 -0.00000 0.00011 -0.00011 -0.00000 2.09195 A81 2.09229 -0.00001 0.00014 -0.00013 0.00001 2.09230 A82 2.09447 0.00001 -0.00006 0.00005 -0.00001 2.09445 A83 2.09643 0.00000 -0.00008 0.00008 0.00000 2.09643 A84 3.14107 -0.00000 -0.00028 0.00020 -0.00008 3.14099 A85 3.14079 0.00003 0.00007 0.00063 0.00070 3.14149 D1 0.00666 -0.00000 -0.00002 -0.00003 -0.00005 0.00661 D2 3.12416 -0.00000 -0.00013 0.00009 -0.00004 3.12412 D3 -0.00455 0.00000 0.00002 0.00004 0.00007 -0.00449 D4 3.13267 0.00000 0.00007 0.00008 0.00014 3.13281 D5 -2.80648 0.00001 -0.00003 0.00032 0.00029 -2.80619 D6 -0.72650 0.00000 -0.00023 0.00050 0.00028 -0.72623 D7 1.39561 0.00001 -0.00000 0.00031 0.00031 1.39592 D8 3.10377 -0.00000 0.00046 -0.00021 0.00025 3.10402 D9 0.00086 -0.00000 -0.00002 -0.00009 -0.00011 0.00075 D10 -0.98786 -0.00000 -0.00023 0.00021 -0.00002 -0.98789 D11 1.09730 -0.00000 -0.00004 0.00000 -0.00004 1.09726 D12 -3.12508 -0.00000 -0.00021 0.00018 -0.00003 -3.12511 D13 2.10589 0.00000 0.00037 0.00006 0.00042 2.10632 D14 -2.09213 -0.00000 0.00056 -0.00015 0.00041 -2.09172 D15 -0.03133 -0.00000 0.00039 0.00003 0.00042 -0.03090 D16 -0.00616 0.00001 0.00011 0.00006 0.00017 -0.00599 D17 -3.14030 -0.00000 -0.00003 -0.00006 -0.00009 -3.14039 D18 -3.10389 0.00001 -0.00044 0.00020 -0.00024 -3.10413 D19 0.04515 -0.00000 -0.00058 0.00008 -0.00051 0.04465 D20 -0.00676 0.00000 0.00001 0.00001 0.00003 -0.00673 D21 -3.12295 0.00000 0.00013 -0.00012 0.00001 -3.12294 D22 0.00318 -0.00000 0.00000 0.00003 0.00003 0.00321 D23 -3.13416 -0.00000 0.00000 -0.00006 -0.00005 -3.13422 D24 0.00474 -0.00000 -0.00008 0.00010 0.00002 0.00476 D25 3.14127 0.00000 0.00005 0.00001 0.00006 3.14133 D26 0.00839 -0.00001 -0.00015 0.00000 -0.00015 0.00824 D27 -3.14101 0.00000 0.00000 0.00013 0.00013 -3.14089 D28 -0.00830 0.00001 0.00014 -0.00006 0.00008 -0.00822 D29 3.13847 0.00000 0.00001 0.00002 0.00003 3.13850 D30 -0.91754 -0.00000 -0.00005 0.00000 -0.00004 -0.91759 D31 1.24866 -0.00000 -0.00009 0.00001 -0.00008 1.24858 D32 -2.98561 -0.00000 -0.00003 -0.00000 -0.00003 -2.98565 D33 -2.98806 0.00001 -0.00015 0.00008 -0.00007 -2.98813 D34 -0.82186 0.00001 -0.00019 0.00009 -0.00011 -0.82197 D35 1.22706 0.00001 -0.00013 0.00007 -0.00007 1.22699 D36 1.17902 -0.00000 -0.00010 0.00005 -0.00005 1.17897 D37 -2.93796 -0.00000 -0.00015 0.00006 -0.00009 -2.93805 D38 -0.88904 -0.00000 -0.00009 0.00004 -0.00005 -0.88909 D39 1.16968 -0.00001 0.00005 -0.00021 -0.00016 1.16952 D40 -0.91485 -0.00000 -0.00008 -0.00005 -0.00013 -0.91498 D41 -3.01580 -0.00000 0.00002 -0.00015 -0.00013 -3.01592 D42 -3.06233 -0.00000 -0.00005 -0.00007 -0.00012 -3.06245 D43 1.13632 0.00000 -0.00017 0.00008 -0.00008 1.13624 D44 -0.96463 0.00000 -0.00007 -0.00001 -0.00008 -0.96471 D45 -0.95663 -0.00000 -0.00012 -0.00004 -0.00016 -0.95679 D46 -3.04116 0.00000 -0.00025 0.00011 -0.00013 -3.04129 D47 1.14108 0.00000 -0.00015 0.00002 -0.00013 1.14095 D48 -3.09065 -0.00000 -0.00017 0.00005 -0.00012 -3.09076 D49 0.05617 0.00000 -0.00006 0.00004 -0.00002 0.05615 D50 1.13223 -0.00001 -0.00008 -0.00007 -0.00015 1.13208 D51 -2.00414 -0.00000 0.00004 -0.00008 -0.00005 -2.00419 D52 -0.98050 -0.00001 0.00015 -0.00024 -0.00009 -0.98058 D53 2.16632 -0.00001 0.00027 -0.00025 0.00001 2.16633 D54 1.12607 -0.00000 -0.00008 -0.00002 -0.00010 1.12597 D55 -0.97596 -0.00000 -0.00018 0.00005 -0.00013 -0.97609 D56 -3.06569 -0.00000 -0.00005 -0.00007 -0.00012 -3.06581 D57 -1.06769 -0.00000 -0.00005 -0.00005 -0.00010 -1.06779 D58 3.11347 -0.00000 -0.00014 0.00002 -0.00012 3.11334 D59 1.02374 -0.00000 -0.00002 -0.00010 -0.00012 1.02362 D60 -3.11728 0.00000 -0.00014 0.00001 -0.00013 -3.11741 D61 1.06387 0.00000 -0.00023 0.00007 -0.00016 1.06372 D62 -1.02585 -0.00000 -0.00011 -0.00004 -0.00015 -1.02600 D63 1.92545 -0.00000 -0.00007 0.00013 0.00006 1.92551 D64 -1.24327 0.00000 -0.00019 0.00027 0.00007 -1.24320 D65 -2.18000 0.00000 -0.00001 0.00008 0.00007 -2.17993 D66 0.93447 0.00000 -0.00014 0.00022 0.00008 0.93455 D67 -0.11278 0.00000 -0.00001 0.00008 0.00007 -0.11271 D68 3.00168 0.00000 -0.00013 0.00022 0.00009 3.00177 D69 -0.00049 -0.00000 0.00003 0.00004 0.00007 -0.00041 D70 -3.14136 0.00000 0.00011 -0.00002 0.00009 -3.14127 D71 3.13610 -0.00000 -0.00008 0.00006 -0.00002 3.13607 D72 -0.00477 -0.00000 0.00000 -0.00001 -0.00000 -0.00478 D73 3.14058 -0.00000 -0.00002 -0.00006 -0.00008 3.14050 D74 0.00755 -0.00000 -0.00005 -0.00005 -0.00009 0.00745 D75 0.00387 0.00000 0.00009 -0.00008 0.00001 0.00388 D76 -3.12917 -0.00000 0.00006 -0.00006 -0.00000 -3.12917 D77 -3.13873 0.00000 0.00002 0.00000 0.00002 -3.13871 D78 0.00294 0.00000 0.00004 -0.00001 0.00003 0.00297 D79 0.00215 0.00000 -0.00006 0.00006 0.00000 0.00216 D80 -3.13936 0.00000 -0.00004 0.00005 0.00001 -3.13935 D81 -0.00048 0.00000 -0.00012 0.00010 -0.00002 -0.00050 D82 -3.14096 -0.00000 0.00001 -0.00002 -0.00000 -3.14096 D83 3.13237 0.00000 -0.00009 0.00008 -0.00001 3.13237 D84 -0.00811 0.00000 0.00004 -0.00003 0.00001 -0.00810 D85 0.00188 -0.00000 -0.00002 -0.00005 -0.00007 0.00182 D86 -3.13487 -0.00000 -0.00007 -0.00008 -0.00015 -3.13502 D87 3.13885 -0.00000 -0.00002 0.00004 0.00002 3.13888 D88 0.00210 -0.00000 -0.00007 0.00001 -0.00006 0.00204 D89 -3.04233 -0.00001 -0.00092 -0.00019 -0.00112 -3.04345 D90 0.09976 -0.00001 -0.00104 -0.00009 -0.00113 0.09863 D91 0.10406 -0.00001 -0.00092 -0.00029 -0.00121 0.10285 D92 -3.03703 -0.00001 -0.00104 -0.00018 -0.00122 -3.03825 D93 3.14159 0.00000 -0.00007 0.00007 0.00000 3.14159 D94 0.00159 -0.00000 0.00003 -0.00004 -0.00001 0.00158 D95 -0.00009 0.00000 -0.00009 0.00009 -0.00001 -0.00009 D96 -3.14008 0.00000 0.00001 -0.00003 -0.00002 -3.14010 D97 3.14082 -0.00000 0.00016 -0.00015 0.00001 3.14082 D98 -0.00239 -0.00000 0.00005 -0.00004 0.00002 -0.00238 D99 -0.00187 -0.00000 0.00003 -0.00004 -0.00001 -0.00188 D100 3.13811 0.00000 -0.00007 0.00008 0.00000 3.13811 D101 -3.13642 -0.00000 -0.00014 0.00006 -0.00008 -3.13650 D102 0.01279 -0.00000 -0.00025 0.00008 -0.00017 0.01262 D103 0.00468 -0.00000 -0.00002 -0.00005 -0.00007 0.00461 D104 -3.12930 -0.00000 -0.00013 -0.00003 -0.00016 -3.12945 D105 3.13737 0.00000 0.00013 -0.00007 0.00006 3.13743 D106 -0.00224 0.00000 0.00013 -0.00007 0.00006 -0.00217 D107 -0.00374 0.00000 0.00001 0.00004 0.00005 -0.00369 D108 3.13984 0.00000 0.00002 0.00003 0.00005 3.13989 D109 -0.00243 0.00000 0.00001 0.00003 0.00004 -0.00239 D110 -3.14035 -0.00000 -0.00002 0.00001 -0.00001 -3.14036 D111 3.13166 0.00000 0.00012 0.00002 0.00013 3.13179 D112 -0.00626 0.00000 0.00009 -0.00001 0.00008 -0.00618 D113 0.00058 -0.00000 0.00001 -0.00002 -0.00001 0.00057 D114 -3.13976 -0.00000 -0.00001 -0.00000 -0.00001 -3.13977 D115 3.14015 -0.00000 -0.00000 -0.00001 -0.00001 3.14014 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00020 D117 -0.00081 -0.00000 0.00001 -0.00001 -0.00000 -0.00081 D118 -3.14091 -0.00000 0.00002 -0.00005 -0.00004 -3.14095 D119 3.13712 0.00000 0.00004 0.00001 0.00005 3.13717 D120 -0.00298 -0.00000 0.00004 -0.00003 0.00001 -0.00296 D121 0.00173 0.00000 -0.00002 0.00000 -0.00001 0.00172 D122 -3.14135 0.00000 -0.00002 0.00004 0.00002 -3.14133 D123 -3.14111 -0.00000 -0.00000 -0.00001 -0.00001 -3.14112 D124 -0.00101 0.00000 -0.00001 0.00003 0.00002 -0.00098 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004346 0.000006 NO RMS Displacement 0.000677 0.000004 NO Predicted change in Energy=-5.707711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748086 -1.703452 2.572704 2 9 0 -3.565347 -1.103996 1.741257 3 9 0 -6.999291 -1.095301 -1.431745 4 8 0 -0.861351 0.275521 -1.257865 5 7 0 -2.123418 2.034423 0.720937 6 7 0 1.547378 -1.025448 0.236922 7 7 0 -1.820792 2.732846 -0.393226 8 7 0 -3.502174 3.733575 0.723977 9 7 0 8.640693 0.949938 -1.673041 10 6 0 -1.551553 -0.213732 -0.137794 11 6 0 -0.886248 -1.566288 0.264453 12 6 0 -1.424110 0.802541 1.019938 13 6 0 -3.028080 -0.455082 -0.473849 14 6 0 -0.802603 -2.518298 -0.929795 15 6 0 0.476786 -1.386667 0.875423 16 6 0 -3.962390 -0.884843 0.468645 17 6 0 -3.504939 -0.254738 -1.770740 18 6 0 2.647820 -0.970436 1.061454 19 6 0 -5.297924 -1.106975 0.178995 20 6 0 -4.836812 -0.464668 -2.112831 21 6 0 -3.127895 2.641552 1.370141 22 6 0 2.400029 -1.306003 2.369381 23 6 0 -5.712678 -0.887670 -1.125853 24 6 0 3.942452 -0.567560 0.494574 25 6 0 -2.677381 3.739930 -0.347760 26 6 0 5.123059 -0.602550 1.250935 27 6 0 4.006646 -0.134863 -0.837575 28 6 0 6.331606 -0.212926 0.699267 29 6 0 5.210460 0.256373 -1.400583 30 6 0 6.382213 0.220455 -0.633308 31 6 0 7.627274 0.622687 -1.206920 32 1 0 -1.530893 -2.010488 1.029369 33 1 0 -0.365443 1.031457 1.167306 34 1 0 -1.838101 0.405405 1.946762 35 1 0 -0.144085 -2.105494 -1.695383 36 1 0 -1.792596 -2.678769 -1.364336 37 1 0 -0.405304 -3.485286 -0.610679 38 1 0 -1.055014 1.230498 -1.321087 39 1 0 -2.796273 0.068025 -2.525118 40 1 0 -5.986730 -1.439032 0.946505 41 1 0 -5.195013 -0.306178 -3.123702 42 1 0 -3.541805 2.263393 2.294637 43 1 0 3.082796 -1.336547 3.206471 44 1 0 -2.697952 4.501963 -1.114769 45 1 0 5.104883 -0.943681 2.280744 46 1 0 3.094057 -0.109472 -1.422435 47 1 0 7.239494 -0.244636 1.292051 48 1 0 5.250058 0.591311 -2.431682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433549 0.000000 3 F 8.742272 4.675467 0.000000 4 O 4.602160 4.267247 6.291557 0.000000 5 N 5.064216 3.601373 6.180886 2.932952 0.000000 6 N 2.560163 5.330024 8.708323 3.119116 4.803314 7 N 5.922552 4.724495 6.523043 2.776072 1.349347 8 N 7.144492 4.943778 6.339953 4.781190 2.188171 9 N 9.346661 12.839918 15.774991 9.534991 11.080313 10 C 3.854141 2.894610 5.668273 1.403676 2.473591 11 C 2.831587 3.093903 6.361463 2.389630 3.834591 12 C 3.661902 2.956363 6.379278 2.404752 1.447745 13 C 5.009925 2.369904 4.134968 2.417266 2.905781 14 C 3.916134 4.094816 6.377760 2.813629 5.019635 15 C 1.747776 4.143478 7.829409 3.017349 4.299859 16 C 5.223578 1.351004 3.588669 3.734129 3.459420 17 C 6.249200 3.613726 3.609980 2.744590 3.654767 18 C 2.535779 6.251673 9.964857 4.387019 5.648880 19 C 6.529921 2.332916 2.342919 4.864056 4.498842 20 C 7.394587 4.108450 2.353272 4.133175 4.651689 21 C 5.945456 3.789225 6.066494 4.200207 1.341285 22 C 1.711204 6.001754 10.141014 5.127839 5.859811 23 C 7.489079 3.588614 1.338676 4.990573 4.983177 24 C 3.976537 7.629484 11.122543 5.182504 6.604266 25 C 7.063522 5.349402 6.575211 4.016016 2.087521 26 C 4.701005 8.716666 12.425415 6.548148 7.729550 27 C 4.970784 8.057585 11.063730 4.903310 6.686737 28 C 6.075123 9.991467 13.528954 7.470447 8.748627 29 C 6.288140 9.420008 12.284381 6.073518 7.838882 30 C 6.761902 10.312453 13.469721 7.270648 8.801717 31 C 8.186556 11.702476 14.728830 8.495874 10.039204 32 H 2.769459 2.338271 6.066137 3.302357 4.099698 33 H 3.270293 3.889597 7.435463 2.588207 2.072598 34 H 3.395209 2.303020 6.348568 3.352692 2.058580 35 H 4.378833 4.951619 6.934251 2.524901 5.186066 36 H 4.786083 3.907334 5.442572 3.099417 5.164493 37 H 3.826117 4.603044 7.061646 3.843241 5.932311 38 H 5.198158 4.596693 6.384044 0.976465 2.440829 39 H 6.456656 4.490776 4.496015 2.322264 3.854391 40 H 6.933411 2.570404 2.607586 5.836818 5.200092 41 H 8.349961 5.192317 2.596315 4.753983 5.449254 42 H 5.849474 3.412637 6.092697 4.874088 2.130910 43 H 2.446865 6.811661 11.100438 6.171333 6.681765 44 H 7.998739 6.351066 7.066212 4.610465 3.128684 45 H 4.432174 8.688476 12.661618 7.043021 7.971852 46 H 4.899540 7.439468 10.141381 3.977506 6.034267 47 H 6.775440 10.848266 14.521904 8.508603 9.653207 48 H 7.111791 9.899437 12.405285 6.231123 8.147990 6 7 8 9 10 6 N 0.000000 7 N 5.085905 0.000000 8 N 6.955825 2.253141 0.000000 9 N 7.606919 10.689217 12.686353 0.000000 10 C 3.225317 2.969858 4.486513 10.372705 0.000000 11 C 2.493151 4.448424 5.928135 10.042305 1.560077 12 C 3.575528 2.424967 3.605121 10.419891 1.545767 13 C 4.665333 3.409828 4.382282 11.814077 1.533400 14 C 3.018648 5.375791 7.007750 10.087463 2.549356 15 C 1.297818 4.884539 6.486288 8.865877 2.552752 16 C 5.516431 4.291496 4.648309 12.914757 2.574935 17 C 5.490957 3.695884 4.704281 12.205621 2.546353 18 C 1.376173 5.983218 7.750099 6.861474 4.432328 19 C 6.846033 5.211728 5.191594 14.210770 3.864393 20 C 6.825958 4.719906 5.239654 13.558675 3.841441 21 C 6.048905 2.196888 1.322923 12.272823 3.593239 22 C 2.313678 6.462169 7.933517 7.770221 4.805620 23 C 7.388136 5.365786 5.446476 14.480866 4.329598 24 C 2.452024 6.700437 8.600863 5.392108 5.541586 25 C 6.395254 1.322887 1.352384 11.731975 4.116190 26 C 3.740663 7.876878 9.668211 4.830487 6.828630 27 C 2.827664 6.510010 8.589857 4.832100 5.602633 28 C 4.874709 8.736859 10.596165 3.508843 7.927475 29 C 4.212203 7.522379 9.618455 3.510237 6.894959 30 C 5.068057 8.582485 10.577587 2.591123 7.961074 31 C 6.462674 9.714979 11.716254 1.162489 9.278658 32 H 3.327767 4.960548 6.080581 10.932900 2.142668 33 H 2.958946 2.729107 4.163780 9.443766 2.158851 34 H 4.053685 3.300428 3.916766 11.099758 2.193356 35 H 2.785920 5.283606 7.157149 9.300994 2.825918 36 H 4.056220 5.498129 6.957144 11.050626 2.763858 37 H 3.253029 6.380914 7.967676 10.130641 3.498653 38 H 3.780097 1.924680 4.054167 9.706149 1.931977 39 H 5.262305 3.549337 4.948855 11.502522 2.707034 40 H 7.578743 6.046031 5.742682 15.050937 4.727352 41 H 7.567760 5.298730 5.830089 13.968143 4.711581 42 H 6.399254 3.225969 2.151738 12.879476 4.001745 43 H 3.357456 7.318672 8.673566 7.741309 5.824260 44 H 7.099449 2.102334 2.148995 11.895101 4.950403 45 H 4.103624 8.284439 9.918753 5.632065 7.119711 46 H 2.446363 5.770077 7.930092 5.652462 4.821086 47 H 5.841502 9.684748 11.468753 3.490292 8.906622 48 H 4.842024 7.664098 9.820060 3.492929 7.223014 11 12 13 14 15 11 C 0.000000 12 C 2.543896 0.000000 13 C 2.523354 2.527001 0.000000 14 C 1.529557 3.900731 3.068794 0.000000 15 C 1.504463 2.902916 3.869428 2.485203 0.000000 16 C 3.157326 3.097426 1.394964 3.822050 4.485931 17 C 3.566471 3.638072 1.396230 3.624019 4.913001 18 C 3.671497 4.441373 5.902423 4.273917 2.218388 19 C 4.436345 4.399985 2.450176 4.840368 5.823273 20 C 4.740464 4.802769 2.440873 4.678869 6.165555 21 C 4.894226 2.531301 3.605469 6.109070 5.428169 22 C 3.911277 4.570667 6.186469 4.755110 2.436654 23 C 5.068323 5.084589 2.796302 5.177473 6.524076 24 C 4.936270 5.563558 7.038382 5.324448 3.581455 25 C 5.633730 3.474124 4.211533 6.558885 6.142226 26 C 6.165526 6.700229 8.332929 6.598419 4.726913 27 C 5.215732 5.815685 7.051398 5.368253 4.118408 28 C 7.356498 7.828482 9.436025 7.672386 5.973911 29 C 6.577559 7.083413 8.320970 6.639078 5.503404 30 C 7.538499 8.000671 9.435857 7.694820 6.303426 31 C 8.912722 9.323025 10.734782 9.000300 7.713827 32 H 1.094521 2.815071 2.630689 2.150954 2.107991 33 H 2.799047 1.093113 3.463066 4.146046 2.577183 34 H 2.761116 1.090004 2.831227 4.230233 3.117369 35 H 2.163910 4.179485 3.540259 1.090953 2.740663 36 H 2.170721 4.235571 2.695213 1.093007 3.440369 37 H 2.163265 4.699185 4.009965 1.093045 2.718600 38 H 3.219384 2.408273 2.729832 3.777604 3.744412 39 H 3.755114 3.871662 2.129573 3.634398 4.938899 40 H 5.147456 5.084047 3.426248 5.617873 6.464119 41 H 5.624316 5.711280 3.426294 5.385162 7.023515 42 H 5.083314 2.871163 3.913889 6.384728 5.611254 43 H 4.945863 5.446910 7.187805 5.796684 3.496796 44 H 6.481373 4.457058 5.009197 7.273969 6.979670 45 H 6.351906 6.875076 8.600674 6.905458 4.856999 46 H 4.561878 5.216396 6.204823 4.607504 3.709648 47 H 8.296409 8.730903 10.420450 8.647627 6.871101 48 H 7.041210 7.516836 8.570626 6.968503 6.134612 16 17 18 19 20 16 C 0.000000 17 C 2.370894 0.000000 18 C 6.637290 6.811020 0.000000 19 C 1.384519 2.782547 7.995763 0.000000 20 C 2.757749 1.391036 8.145650 2.424386 0.000000 21 C 3.734239 4.289032 6.819137 4.492139 4.969919 22 C 6.653611 7.287963 1.372836 8.005990 8.553943 23 C 2.367687 2.385496 8.642285 1.386631 1.385712 24 C 7.911249 7.790580 1.469603 9.261485 9.158855 25 C 4.868911 4.320544 7.247842 5.535089 5.045519 26 C 9.123434 9.148434 2.509592 10.488107 10.513466 27 C 8.110130 7.570276 2.480102 9.410284 8.941018 28 C 10.318479 10.142007 3.778264 11.675443 11.519758 29 C 9.430671 8.738217 3.759496 10.713539 10.098261 30 C 10.461683 9.963702 4.270379 11.783358 11.336883 31 C 11.806798 11.180963 5.698993 13.113856 12.544180 32 H 2.737455 3.849692 4.306319 3.966105 4.815816 33 H 4.135016 4.488079 3.619190 5.466170 5.743765 34 H 2.891742 4.127222 4.774955 4.169253 5.121483 35 H 4.555487 3.837488 4.084512 5.574261 4.988814 36 H 3.359463 2.995532 5.340426 4.140015 3.837935 37 H 4.536530 4.624924 4.294423 5.497061 5.569458 38 H 4.016297 2.900043 4.922560 5.071125 4.219294 39 H 3.351180 1.084191 6.601519 3.866667 2.148847 40 H 2.152540 3.865910 8.648020 1.083415 3.410460 41 H 3.841767 2.165526 8.914416 3.399952 1.084107 42 H 3.663676 4.782220 7.091533 4.349629 5.342764 43 H 7.571946 8.327136 2.219085 8.913741 9.579944 44 H 5.755318 4.869059 7.953640 6.316159 5.498934 45 H 9.246761 9.540346 2.743089 10.614254 10.879809 46 H 7.346484 6.609778 2.666476 8.601450 7.968783 47 H 11.250336 11.172450 4.654399 12.616234 12.549056 48 H 9.770370 8.820580 4.627386 10.998170 10.147005 21 22 23 24 25 21 C 0.000000 22 C 6.865829 0.000000 23 C 5.036517 8.843511 0.000000 24 C 7.813759 2.537571 9.795396 0.000000 25 C 2.088201 7.656656 5.588662 7.942682 0.000000 26 C 8.866603 3.026659 11.097009 1.402547 9.069720 27 C 7.967695 3.773242 9.752696 1.402131 7.741457 28 C 9.903548 4.409240 12.200456 2.423989 9.893593 29 C 9.104623 4.955015 10.986321 2.424527 8.686866 30 C 10.015871 5.215747 12.155531 2.800986 9.723399 31 C 11.242363 6.620715 13.425426 4.229620 10.800059 32 H 4.930316 4.212372 4.836634 5.685556 6.023141 33 H 3.203855 3.815303 6.126545 4.644070 3.869924 34 H 2.645074 4.590127 5.111297 6.039065 4.133797 35 H 6.390227 4.861482 5.728585 4.884766 6.511732 36 H 6.129128 5.779553 4.316475 6.387763 6.558656 37 H 6.991016 4.636801 5.931377 5.351419 7.578602 38 H 3.678399 5.656034 5.120409 5.612870 3.142720 39 H 4.680391 7.269500 3.372939 7.411675 4.270587 40 H 5.000357 8.507643 2.161892 9.977593 6.280809 41 H 5.758187 9.426467 2.144180 9.831252 5.515009 42 H 1.081211 6.931923 5.132410 8.201745 3.147960 43 H 7.600662 1.080659 9.814830 2.946987 8.460663 44 H 3.133809 8.477098 6.175503 8.507939 1.081397 45 H 9.025615 2.730452 11.341413 2.164050 9.455626 46 H 7.353863 4.036240 8.846024 2.145820 7.020137 47 H 10.761921 5.070263 13.191608 3.407453 10.812500 48 H 9.425893 5.896836 11.138858 3.408195 8.780708 26 27 28 29 30 26 C 0.000000 27 C 2.413915 0.000000 28 C 1.384460 2.788085 0.000000 29 C 2.788536 1.385356 2.426228 0.000000 30 C 2.411054 2.410663 1.402191 1.401073 0.000000 31 C 3.716631 3.717424 2.451643 2.452077 1.428634 32 H 6.804885 6.137409 8.072118 7.515928 8.388019 33 H 5.727183 4.949244 6.827739 6.187528 7.030704 34 H 7.068090 6.496575 8.287502 7.804431 8.617687 35 H 6.219520 4.674162 7.158962 5.859733 7.009323 36 H 7.679623 6.354537 8.737362 7.593363 8.704448 37 H 6.506810 5.544558 7.603305 6.794172 7.733267 38 H 6.938584 5.264826 7.792782 6.341246 7.536947 39 H 8.799095 7.012037 9.684718 8.087510 9.372662 40 H 11.145393 10.234811 12.381674 11.565478 12.579367 41 H 11.211061 9.482946 12.144412 10.562172 11.853758 42 H 9.186011 8.517129 10.303475 9.710042 10.546686 43 H 2.919854 4.318779 4.254804 5.318768 5.296633 44 H 9.634356 8.156508 10.346682 8.980518 10.050499 45 H 1.084992 3.403560 2.130709 3.873428 3.387991 46 H 3.392180 1.084216 3.872215 2.147902 3.397579 47 H 2.146879 3.872811 1.084739 3.408558 2.158298 48 H 3.873384 2.148157 3.408722 1.084858 2.157187 31 32 33 34 35 31 C 0.000000 32 H 9.788086 0.000000 33 H 8.347908 3.260480 0.000000 34 H 9.979291 2.602407 1.779948 0.000000 35 H 8.250793 3.058846 4.252582 4.737037 0.000000 36 H 9.982902 2.498982 4.712935 4.525215 1.776465 37 H 9.041750 2.476235 4.854255 4.871436 1.774443 38 H 8.704286 4.031761 2.589832 3.460179 3.478323 39 H 10.521199 4.307642 4.524504 4.585807 3.527995 40 H 13.936607 4.493096 6.144179 4.649041 6.446724 41 H 12.997996 5.794691 6.597482 6.122484 5.548829 42 H 11.819523 4.889859 3.588567 2.544748 6.822897 43 H 6.630905 5.145881 4.653599 5.369962 5.918802 44 H 11.030302 6.954953 4.763704 5.185953 7.107590 45 H 4.580367 6.836486 5.921602 7.080720 6.686632 46 H 4.597016 5.569144 4.469522 5.995229 3.813681 47 H 2.673477 8.950247 7.712266 9.124359 8.179535 48 H 2.674356 8.045467 6.684333 8.333507 6.075498 36 37 38 39 40 36 H 0.000000 37 H 1.772864 0.000000 38 H 3.978476 4.813047 0.000000 39 H 3.146373 4.691251 2.415164 0.000000 40 H 4.946483 6.145266 6.048983 4.949991 0.000000 41 H 4.505663 6.274020 4.769737 2.500457 4.298460 42 H 6.393182 7.164203 4.508265 5.348410 4.637140 43 H 6.816398 5.599514 6.649058 8.329909 9.347419 44 H 7.241883 8.325052 3.666646 4.653875 7.096501 45 H 7.992017 6.721773 7.459528 9.303124 11.182550 46 H 5.521235 4.929563 4.361259 5.995282 9.478412 47 H 9.724199 8.518517 8.820622 10.741748 13.284539 48 H 7.837833 7.205402 6.433966 8.063870 11.907974 41 42 43 44 45 41 H 0.000000 42 H 6.220465 0.000000 43 H 10.471622 7.594494 0.000000 44 H 5.778352 4.165013 9.283230 0.000000 45 H 11.649133 9.222295 2.258351 10.102909 0.000000 46 H 8.464141 7.967545 4.788801 7.409950 4.295679 47 H 13.195440 11.114486 4.704829 11.272791 2.454128 48 H 10.506374 10.120811 6.340539 8.955352 4.958249 46 47 48 46 H 0.000000 47 H 4.956950 0.000000 48 H 2.481535 4.303818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758267 0.0625654 0.0596904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5330925970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000003 -0.000059 -0.000034 Rot= 1.000000 -0.000018 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3332 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2920 1152. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760524 A.U. after 6 cycles NFock= 6 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 -0.000005892 -0.000000454 -0.000016971 2 9 0.000002895 -0.000003563 0.000004110 3 9 -0.000010713 0.000000536 -0.000001752 4 8 -0.000010477 -0.000001315 -0.000000237 5 7 -0.000014832 0.000019897 0.000024606 6 7 -0.000009298 0.000005210 0.000023728 7 7 0.000004018 0.000006072 0.000000146 8 7 0.000011635 -0.000019349 -0.000003671 9 7 -0.000024972 0.000003835 0.000009291 10 6 0.000005672 -0.000013480 0.000009249 11 6 0.000002778 0.000021843 -0.000010307 12 6 -0.000002214 -0.000003856 -0.000022254 13 6 -0.000003826 -0.000002918 -0.000009312 14 6 -0.000002541 -0.000001453 0.000000125 15 6 0.000006850 -0.000005343 -0.000004347 16 6 0.000012302 -0.000000771 -0.000000151 17 6 0.000004465 0.000004341 0.000003705 18 6 0.000005768 0.000003270 -0.000001790 19 6 -0.000021719 0.000001150 -0.000018239 20 6 -0.000008341 -0.000003054 0.000001566 21 6 0.000004028 -0.000008271 -0.000003371 22 6 0.000003429 -0.000005569 -0.000001991 23 6 0.000019127 0.000001001 0.000013194 24 6 0.000003902 -0.000006565 -0.000005027 25 6 0.000003273 0.000001363 0.000004121 26 6 -0.000001656 0.000009282 -0.000018995 27 6 -0.000000820 -0.000006991 0.000010677 28 6 -0.000019670 -0.000000873 -0.000010970 29 6 0.000006789 -0.000000587 0.000013894 30 6 -0.000008599 0.000006426 0.000001394 31 6 0.000041543 -0.000003882 -0.000018203 32 1 -0.000001308 -0.000005426 0.000005472 33 1 0.000003516 0.000001055 -0.000001104 34 1 0.000000241 -0.000001636 0.000005677 35 1 -0.000001691 0.000003103 0.000000813 36 1 -0.000004090 -0.000001642 -0.000006108 37 1 0.000002693 -0.000003234 -0.000006407 38 1 0.000005335 0.000002176 0.000005926 39 1 0.000001193 0.000004353 0.000003729 40 1 0.000004533 -0.000000654 0.000001281 41 1 0.000000968 0.000003047 0.000003345 42 1 -0.000003605 0.000002030 0.000008990 43 1 0.000002274 -0.000003949 -0.000002657 44 1 -0.000003115 0.000003010 0.000005810 45 1 0.000000791 -0.000002965 0.000008001 46 1 -0.000003813 0.000001943 -0.000002647 47 1 0.000002235 -0.000000419 -0.000001045 48 1 0.000000937 0.000003277 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041543 RMS 0.000008966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024927 RMS 0.000004899 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= -4.85D-08 DEPred=-5.71D-08 R= 8.50D-01 Trust test= 8.50D-01 RLast= 2.82D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00357 0.00461 0.00535 0.00717 Eigenvalues --- 0.00834 0.01005 0.01289 0.01506 0.01659 Eigenvalues --- 0.01700 0.01801 0.01891 0.02000 0.02063 Eigenvalues --- 0.02073 0.02136 0.02143 0.02172 0.02177 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02283 Eigenvalues --- 0.02403 0.02500 0.02504 0.02571 0.02780 Eigenvalues --- 0.02874 0.03877 0.04872 0.04938 0.05346 Eigenvalues --- 0.05619 0.05633 0.05704 0.05892 0.05949 Eigenvalues --- 0.06779 0.08049 0.08506 0.09351 0.12752 Eigenvalues --- 0.14559 0.15834 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16034 0.16081 0.16227 0.16424 0.17110 Eigenvalues --- 0.17821 0.18975 0.20136 0.21973 0.22300 Eigenvalues --- 0.22696 0.22992 0.23481 0.23991 0.24173 Eigenvalues --- 0.24353 0.24749 0.24807 0.24965 0.24995 Eigenvalues --- 0.25018 0.25398 0.25693 0.25860 0.26234 Eigenvalues --- 0.27542 0.27806 0.29133 0.29543 0.30808 Eigenvalues --- 0.31830 0.33294 0.33459 0.34415 0.34471 Eigenvalues --- 0.34481 0.34555 0.34757 0.34844 0.35116 Eigenvalues --- 0.35394 0.35406 0.35468 0.35476 0.35526 Eigenvalues --- 0.35607 0.35650 0.35824 0.35893 0.36000 Eigenvalues --- 0.36479 0.41448 0.41706 0.42333 0.42658 Eigenvalues --- 0.42943 0.43296 0.45222 0.45765 0.46286 Eigenvalues --- 0.46759 0.47147 0.47426 0.47630 0.47757 Eigenvalues --- 0.48139 0.48639 0.48731 0.49692 0.52817 Eigenvalues --- 0.53282 0.53966 0.56353 0.57042 0.61196 Eigenvalues --- 0.63127 0.65677 1.27816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.18240131D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.86404 -0.63720 -0.06477 -0.25341 0.09134 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079447 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30282 -0.00001 0.00016 -0.00008 0.00008 3.30290 R2 3.23371 0.00001 -0.00008 0.00005 -0.00003 3.23368 R3 2.55303 0.00001 0.00002 0.00001 0.00003 2.55306 R4 2.52973 0.00001 -0.00001 0.00001 -0.00001 2.52972 R5 2.65256 -0.00001 -0.00006 -0.00000 -0.00006 2.65251 R6 1.84525 -0.00000 -0.00004 0.00002 -0.00002 1.84523 R7 2.54990 0.00001 -0.00004 0.00002 -0.00002 2.54988 R8 2.73584 0.00000 -0.00002 0.00002 -0.00000 2.73584 R9 2.53466 -0.00001 0.00002 -0.00001 0.00000 2.53466 R10 2.45252 -0.00002 -0.00001 -0.00002 -0.00003 2.45249 R11 2.60059 -0.00000 0.00006 -0.00003 0.00004 2.60063 R12 2.49989 -0.00001 -0.00001 -0.00001 -0.00002 2.49988 R13 2.49996 -0.00001 0.00003 -0.00003 -0.00001 2.49996 R14 2.55564 -0.00001 0.00006 -0.00004 0.00003 2.55566 R15 2.19679 -0.00002 0.00002 -0.00003 -0.00000 2.19678 R16 2.94812 -0.00001 0.00004 -0.00003 0.00001 2.94813 R17 2.92108 -0.00000 -0.00003 0.00001 -0.00001 2.92106 R18 2.89771 -0.00000 -0.00002 0.00002 -0.00001 2.89770 R19 2.89044 0.00001 -0.00004 0.00003 -0.00001 2.89044 R20 2.84302 -0.00000 -0.00002 0.00001 -0.00001 2.84301 R21 2.06835 0.00001 -0.00000 0.00001 0.00001 2.06836 R22 2.06568 0.00000 -0.00001 0.00001 0.00000 2.06569 R23 2.05981 0.00000 -0.00002 0.00002 -0.00000 2.05981 R24 2.63610 -0.00000 -0.00006 0.00002 -0.00004 2.63606 R25 2.63849 -0.00001 0.00006 -0.00003 0.00003 2.63852 R26 2.06160 -0.00000 0.00001 -0.00001 0.00000 2.06160 R27 2.06548 0.00001 -0.00001 0.00001 0.00001 2.06549 R28 2.06556 0.00000 0.00000 0.00001 0.00001 2.06556 R29 2.61636 0.00001 0.00002 0.00001 0.00003 2.61639 R30 2.62868 0.00000 -0.00004 0.00002 -0.00002 2.62866 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59428 -0.00000 -0.00001 -0.00000 -0.00001 2.59427 R33 2.77715 -0.00000 -0.00002 0.00001 -0.00002 2.77713 R34 2.62035 -0.00001 -0.00002 -0.00001 -0.00003 2.62032 R35 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61862 -0.00000 0.00004 -0.00002 0.00003 2.61864 R37 2.04866 -0.00000 0.00000 -0.00001 -0.00000 2.04866 R38 2.04319 0.00001 -0.00001 0.00002 0.00001 2.04320 R39 2.04215 0.00000 -0.00001 0.00000 -0.00000 2.04215 R40 2.65043 -0.00001 0.00002 -0.00003 -0.00001 2.65042 R41 2.64964 -0.00001 -0.00001 -0.00001 -0.00002 2.64963 R42 2.04354 0.00000 -0.00000 0.00000 -0.00000 2.04354 R43 2.61625 -0.00001 0.00004 -0.00003 0.00001 2.61626 R44 2.05034 0.00001 -0.00003 0.00003 0.00000 2.05034 R45 2.61794 0.00001 0.00000 0.00000 0.00001 2.61795 R46 2.04887 0.00000 -0.00000 0.00001 0.00001 2.04888 R47 2.64976 -0.00001 -0.00002 -0.00001 -0.00002 2.64973 R48 2.04986 0.00000 -0.00002 0.00001 -0.00001 2.04985 R49 2.64765 -0.00001 0.00002 -0.00002 -0.00001 2.64764 R50 2.05008 0.00000 -0.00002 0.00001 -0.00001 2.05008 R51 2.69973 0.00002 -0.00002 0.00004 0.00002 2.69974 A1 1.56316 0.00000 -0.00004 0.00003 -0.00001 1.56315 A2 1.87028 -0.00000 0.00008 -0.00004 0.00004 1.87032 A3 2.09743 -0.00001 0.00001 -0.00004 -0.00002 2.09740 A4 1.91062 0.00001 -0.00000 0.00002 0.00001 1.91064 A5 2.27435 0.00001 0.00001 0.00002 0.00002 2.27437 A6 1.95626 0.00001 -0.00001 0.00005 0.00003 1.95630 A7 1.79306 -0.00000 0.00002 -0.00001 0.00001 1.79307 A8 1.79098 0.00001 -0.00005 0.00006 0.00001 1.79099 A9 1.87364 0.00000 0.00007 -0.00005 0.00002 1.87366 A10 1.90493 -0.00000 0.00010 -0.00007 0.00004 1.90496 A11 1.93206 0.00000 -0.00004 0.00002 -0.00001 1.93205 A12 1.91955 0.00000 -0.00011 0.00008 -0.00004 1.91952 A13 1.90783 -0.00000 -0.00004 0.00001 -0.00003 1.90780 A14 1.92518 0.00000 0.00002 0.00000 0.00002 1.92520 A15 1.94080 -0.00000 0.00006 -0.00004 0.00002 1.94082 A16 1.96879 -0.00000 0.00000 0.00001 0.00001 1.96879 A17 1.85550 0.00000 -0.00007 0.00005 -0.00002 1.85549 A18 1.91967 0.00001 -0.00008 0.00006 -0.00002 1.91965 A19 1.90209 -0.00000 -0.00001 0.00000 -0.00000 1.90209 A20 1.87366 -0.00000 0.00009 -0.00008 0.00001 1.87367 A21 1.94434 0.00001 -0.00002 0.00006 0.00003 1.94438 A22 1.89385 -0.00001 -0.00002 -0.00001 -0.00004 1.89381 A23 1.87776 -0.00000 0.00006 -0.00004 0.00002 1.87779 A24 1.89495 -0.00000 0.00003 -0.00001 0.00002 1.89497 A25 1.94549 -0.00000 -0.00002 -0.00001 -0.00003 1.94546 A26 1.90658 0.00000 -0.00003 0.00001 -0.00001 1.90656 A27 2.14760 -0.00000 0.00011 -0.00005 0.00006 2.14767 A28 2.10580 0.00000 -0.00006 0.00003 -0.00004 2.10576 A29 2.02977 0.00000 -0.00005 0.00002 -0.00003 2.02974 A30 1.92348 -0.00001 0.00006 -0.00007 -0.00000 1.92348 A31 1.93078 0.00000 0.00002 0.00002 0.00003 1.93081 A32 1.92043 0.00001 -0.00004 0.00005 0.00001 1.92044 A33 1.90000 -0.00000 -0.00000 -0.00000 -0.00001 1.89999 A34 1.89677 -0.00000 -0.00003 0.00000 -0.00002 1.89674 A35 1.89168 -0.00000 -0.00001 0.00000 -0.00001 1.89167 A36 1.98249 -0.00001 -0.00000 -0.00002 -0.00003 1.98247 A37 2.10990 -0.00000 -0.00005 0.00002 -0.00003 2.10987 A38 2.19051 0.00001 0.00005 0.00001 0.00005 2.19057 A39 2.08240 -0.00000 -0.00001 0.00000 -0.00000 2.08240 A40 2.04264 0.00000 -0.00004 0.00002 -0.00003 2.04261 A41 2.15815 -0.00000 0.00005 -0.00002 0.00003 2.15817 A42 2.13386 -0.00000 0.00002 -0.00001 0.00001 2.13387 A43 2.05530 -0.00000 0.00002 -0.00003 -0.00001 2.05530 A44 2.09399 0.00000 -0.00004 0.00004 0.00000 2.09399 A45 2.00063 -0.00001 -0.00002 -0.00001 -0.00004 2.00059 A46 2.07633 -0.00000 -0.00000 -0.00001 -0.00002 2.07632 A47 2.20621 0.00001 0.00003 0.00003 0.00005 2.20627 A48 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 A49 2.11093 -0.00000 -0.00001 -0.00001 -0.00002 2.11091 A50 2.12345 0.00000 0.00001 0.00001 0.00002 2.12347 A51 2.06700 0.00000 0.00001 0.00000 0.00002 2.06702 A52 2.12188 -0.00000 0.00000 -0.00000 -0.00000 2.12188 A53 2.09430 0.00000 -0.00001 -0.00000 -0.00001 2.09429 A54 1.92741 -0.00001 0.00002 -0.00004 -0.00002 1.92740 A55 2.14389 0.00001 -0.00013 0.00009 -0.00004 2.14385 A56 2.21185 -0.00000 0.00011 -0.00005 0.00006 2.21191 A57 1.92220 -0.00001 0.00008 -0.00004 0.00004 1.92224 A58 2.10752 0.00000 -0.00009 0.00005 -0.00004 2.10748 A59 2.25345 0.00000 0.00002 -0.00001 0.00000 2.25346 A60 2.06914 -0.00000 0.00004 -0.00001 0.00003 2.06917 A61 2.08528 -0.00000 -0.00001 0.00001 -0.00001 2.08527 A62 2.12877 0.00000 -0.00003 0.00001 -0.00002 2.12875 A63 2.12549 0.00001 0.00003 0.00001 0.00004 2.12553 A64 2.08451 -0.00000 -0.00001 -0.00000 -0.00001 2.08450 A65 2.07319 -0.00000 -0.00002 -0.00001 -0.00003 2.07316 A66 2.00266 -0.00001 0.00001 -0.00002 -0.00001 2.00265 A67 2.12280 0.00001 0.00000 0.00002 0.00003 2.12283 A68 2.15771 -0.00000 -0.00001 -0.00000 -0.00001 2.15770 A69 2.10935 0.00000 0.00001 0.00000 0.00001 2.10936 A70 2.10086 -0.00000 0.00004 -0.00001 0.00003 2.10089 A71 2.07295 -0.00000 -0.00004 0.00001 -0.00003 2.07291 A72 2.10953 0.00000 0.00004 -0.00001 0.00002 2.10955 A73 2.07282 -0.00000 -0.00002 -0.00000 -0.00002 2.07280 A74 2.10083 -0.00000 -0.00002 0.00002 -0.00000 2.10083 A75 2.09114 0.00001 -0.00002 0.00004 0.00001 2.09115 A76 2.09976 -0.00000 -0.00000 -0.00001 -0.00001 2.09975 A77 2.09229 -0.00001 0.00002 -0.00003 -0.00001 2.09228 A78 2.09086 0.00001 -0.00004 0.00004 -0.00000 2.09086 A79 2.10037 -0.00000 0.00002 -0.00001 0.00001 2.10039 A80 2.09195 -0.00000 0.00001 -0.00003 -0.00001 2.09194 A81 2.09230 -0.00001 0.00004 -0.00005 -0.00002 2.09228 A82 2.09445 0.00001 -0.00002 0.00003 0.00000 2.09446 A83 2.09643 0.00001 -0.00002 0.00003 0.00001 2.09644 A84 3.14099 0.00001 -0.00054 0.00057 0.00003 3.14102 A85 3.14149 -0.00002 0.00045 -0.00085 -0.00039 3.14110 D1 0.00661 -0.00000 -0.00001 -0.00006 -0.00008 0.00653 D2 3.12412 0.00000 -0.00008 0.00008 -0.00000 3.12412 D3 -0.00449 0.00000 0.00005 0.00001 0.00006 -0.00443 D4 3.13281 0.00000 0.00012 0.00005 0.00017 3.13298 D5 -2.80619 0.00000 0.00052 -0.00001 0.00051 -2.80568 D6 -0.72623 0.00000 0.00048 0.00002 0.00050 -0.72573 D7 1.39592 0.00001 0.00054 -0.00000 0.00054 1.39646 D8 3.10402 -0.00000 0.00030 -0.00013 0.00016 3.10418 D9 0.00075 -0.00000 -0.00006 -0.00006 -0.00012 0.00063 D10 -0.98789 -0.00000 -0.00026 -0.00005 -0.00031 -0.98819 D11 1.09726 -0.00000 -0.00025 -0.00004 -0.00028 1.09698 D12 -3.12511 -0.00000 -0.00026 -0.00005 -0.00031 -3.12542 D13 2.10632 -0.00000 0.00018 -0.00015 0.00003 2.10635 D14 -2.09172 -0.00000 0.00019 -0.00013 0.00006 -2.09166 D15 -0.03090 -0.00000 0.00018 -0.00014 0.00003 -0.03087 D16 -0.00599 0.00000 0.00010 0.00009 0.00019 -0.00580 D17 -3.14039 0.00000 -0.00014 0.00009 -0.00005 -3.14044 D18 -3.10413 0.00000 -0.00031 0.00018 -0.00012 -3.10426 D19 0.04465 0.00000 -0.00054 0.00018 -0.00036 0.04429 D20 -0.00673 0.00000 -0.00002 0.00009 0.00007 -0.00666 D21 -3.12294 -0.00000 0.00004 -0.00005 -0.00001 -3.12295 D22 0.00321 -0.00000 0.00006 -0.00008 -0.00002 0.00319 D23 -3.13422 -0.00000 -0.00002 -0.00008 -0.00010 -3.13432 D24 0.00476 -0.00000 0.00001 0.00000 0.00001 0.00477 D25 3.14133 0.00000 0.00003 0.00004 0.00007 3.14140 D26 0.00824 -0.00000 -0.00008 -0.00008 -0.00017 0.00807 D27 -3.14089 -0.00000 0.00016 -0.00008 0.00008 -3.14081 D28 -0.00822 0.00000 0.00005 0.00005 0.00010 -0.00812 D29 3.13850 0.00000 0.00003 0.00001 0.00004 3.13854 D30 -0.91759 -0.00000 -0.00005 0.00021 0.00016 -0.91742 D31 1.24858 0.00000 -0.00010 0.00026 0.00016 1.24874 D32 -2.98565 -0.00000 -0.00003 0.00020 0.00017 -2.98548 D33 -2.98813 0.00000 -0.00015 0.00027 0.00012 -2.98801 D34 -0.82197 0.00001 -0.00021 0.00032 0.00012 -0.82185 D35 1.22699 0.00000 -0.00013 0.00026 0.00013 1.22712 D36 1.17897 -0.00000 -0.00007 0.00021 0.00014 1.17911 D37 -2.93805 0.00000 -0.00013 0.00026 0.00014 -2.93791 D38 -0.88909 -0.00000 -0.00005 0.00020 0.00015 -0.88895 D39 1.16952 -0.00000 -0.00016 -0.00010 -0.00026 1.16926 D40 -0.91498 -0.00000 -0.00013 -0.00012 -0.00025 -0.91523 D41 -3.01592 -0.00000 -0.00011 -0.00012 -0.00023 -3.01615 D42 -3.06245 -0.00000 -0.00008 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-3.11741 0.00000 -0.00020 -0.00001 -0.00021 -3.11762 D61 1.06372 0.00000 -0.00025 0.00003 -0.00022 1.06350 D62 -1.02600 -0.00000 -0.00022 -0.00002 -0.00023 -1.02624 D63 1.92551 0.00000 0.00019 0.00003 0.00022 1.92572 D64 -1.24320 0.00000 0.00012 0.00018 0.00030 -1.24290 D65 -2.17993 0.00000 0.00021 0.00003 0.00023 -2.17970 D66 0.93455 0.00000 0.00013 0.00018 0.00032 0.93486 D67 -0.11271 0.00000 0.00021 0.00001 0.00022 -0.11249 D68 3.00177 0.00000 0.00014 0.00017 0.00031 3.00208 D69 -0.00041 -0.00000 0.00012 -0.00006 0.00006 -0.00035 D70 -3.14127 -0.00000 0.00015 -0.00011 0.00004 -3.14123 D71 3.13607 -0.00000 -0.00002 0.00005 0.00003 3.13611 D72 -0.00478 -0.00000 0.00001 0.00000 0.00001 -0.00477 D73 3.14050 0.00000 -0.00011 0.00006 -0.00005 3.14045 D74 0.00745 -0.00000 -0.00012 0.00005 -0.00007 0.00738 D75 0.00388 -0.00000 0.00002 -0.00005 -0.00002 0.00386 D76 -3.12917 -0.00000 0.00001 -0.00006 -0.00004 -3.12921 D77 -3.13871 0.00000 0.00001 -0.00002 -0.00001 -3.13872 D78 0.00297 0.00000 0.00003 -0.00003 -0.00000 0.00297 D79 0.00216 0.00000 -0.00001 0.00003 0.00001 0.00217 D80 -3.13935 0.00000 0.00000 0.00002 0.00002 -3.13933 D81 -0.00050 0.00000 -0.00005 0.00006 0.00001 -0.00048 D82 -3.14096 -0.00000 0.00000 -0.00001 -0.00001 -3.14097 D83 3.13237 0.00000 -0.00004 0.00007 0.00004 3.13240 D84 -0.00810 0.00000 0.00001 0.00001 0.00002 -0.00808 D85 0.00182 0.00000 -0.00007 0.00003 -0.00004 0.00178 D86 -3.13502 -0.00000 -0.00015 -0.00000 -0.00015 -3.13518 D87 3.13888 0.00000 0.00001 0.00004 0.00005 3.13892 D88 0.00204 -0.00000 -0.00007 0.00000 -0.00007 0.00197 D89 -3.04345 -0.00001 -0.00111 -0.00022 -0.00133 -3.04478 D90 0.09863 -0.00001 -0.00116 -0.00015 -0.00131 0.09732 D91 0.10285 -0.00001 -0.00120 -0.00022 -0.00142 0.10143 D92 -3.03825 -0.00001 -0.00125 -0.00015 -0.00140 -3.03965 D93 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D94 0.00158 -0.00000 -0.00001 -0.00001 -0.00002 0.00156 D95 -0.00009 0.00000 -0.00003 0.00003 -0.00000 -0.00010 D96 -3.14010 0.00000 -0.00003 -0.00000 -0.00003 -3.14013 D97 3.14082 -0.00000 0.00004 -0.00007 -0.00002 3.14080 D98 -0.00238 -0.00000 0.00004 -0.00003 0.00001 -0.00237 D99 -0.00188 0.00000 -0.00000 0.00000 -0.00000 -0.00188 D100 3.13811 0.00000 -0.00001 0.00004 0.00003 3.13814 D101 -3.13650 0.00000 -0.00010 0.00004 -0.00007 -3.13657 D102 0.01262 -0.00000 -0.00020 0.00004 -0.00016 0.01246 D103 0.00461 -0.00000 -0.00005 -0.00004 -0.00009 0.00452 D104 -3.12945 -0.00000 -0.00015 -0.00003 -0.00019 -3.12964 D105 3.13743 -0.00000 0.00008 -0.00004 0.00005 3.13748 D106 -0.00217 -0.00000 0.00009 -0.00004 0.00005 -0.00213 D107 -0.00369 0.00000 0.00004 0.00003 0.00007 -0.00362 D108 3.13989 0.00000 0.00004 0.00003 0.00007 3.13996 D109 -0.00239 0.00000 0.00003 0.00001 0.00004 -0.00235 D110 -3.14036 0.00000 -0.00001 0.00001 -0.00000 -3.14036 D111 3.13179 0.00000 0.00013 0.00000 0.00014 3.13193 D112 -0.00618 0.00000 0.00009 0.00001 0.00009 -0.00608 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.13977 -0.00000 -0.00001 -0.00001 -0.00002 -3.13980 D115 3.14014 0.00000 -0.00001 0.00000 -0.00000 3.14014 D116 -0.00020 -0.00000 -0.00002 -0.00000 -0.00002 -0.00023 D117 -0.00081 0.00000 0.00000 0.00003 0.00003 -0.00078 D118 -3.14095 0.00000 -0.00001 0.00002 0.00001 -3.14094 D119 3.13717 0.00000 0.00005 0.00002 0.00007 3.13724 D120 -0.00296 0.00000 0.00003 0.00002 0.00005 -0.00292 D121 0.00172 -0.00000 -0.00002 -0.00003 -0.00005 0.00167 D122 -3.14133 -0.00000 -0.00000 -0.00002 -0.00003 -3.14136 D123 -3.14112 -0.00000 -0.00001 -0.00002 -0.00003 -3.14114 D124 -0.00098 -0.00000 0.00001 -0.00002 -0.00000 -0.00099 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004782 0.000006 NO RMS Displacement 0.000794 0.000004 NO Predicted change in Energy=-3.876160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747964 -1.704205 2.572440 2 9 0 -3.565249 -1.104659 1.741174 3 9 0 -6.999523 -1.095298 -1.431480 4 8 0 -0.861595 0.275371 -1.258058 5 7 0 -2.122984 2.034415 0.720907 6 7 0 1.547214 -1.025413 0.236868 7 7 0 -1.819876 2.732993 -0.393018 8 7 0 -3.501151 3.734028 0.724061 9 7 0 8.640364 0.950710 -1.672877 10 6 0 -1.551650 -0.213861 -0.137925 11 6 0 -0.886380 -1.566469 0.264219 12 6 0 -1.424008 0.802331 1.019845 13 6 0 -3.028221 -0.455155 -0.473809 14 6 0 -0.802735 -2.518403 -0.930085 15 6 0 0.476650 -1.386944 0.875206 16 6 0 -3.962414 -0.885202 0.468637 17 6 0 -3.505245 -0.254477 -1.770602 18 6 0 2.647673 -0.970591 1.061422 19 6 0 -5.297986 -1.107322 0.179080 20 6 0 -4.837131 -0.464389 -2.112604 21 6 0 -3.127300 2.641801 1.370122 22 6 0 2.399873 -1.306622 2.369221 23 6 0 -5.712892 -0.887707 -1.125650 24 6 0 3.942271 -0.567523 0.494626 25 6 0 -2.676121 3.740356 -0.347511 26 6 0 5.122661 -0.601162 1.251380 27 6 0 4.006665 -0.135976 -0.837878 28 6 0 6.331184 -0.211441 0.699711 29 6 0 5.210449 0.255365 -1.400886 30 6 0 6.381994 0.220723 -0.633241 31 6 0 7.627040 0.623039 -1.206846 32 1 0 -1.531059 -2.010704 1.029093 33 1 0 -0.365295 1.031003 1.167278 34 1 0 -1.838115 0.405221 1.946628 35 1 0 -0.144353 -2.105466 -1.695720 36 1 0 -1.792744 -2.679013 -1.364549 37 1 0 -0.405246 -3.485354 -0.611078 38 1 0 -1.054808 1.230447 -1.320990 39 1 0 -2.796685 0.068559 -2.524961 40 1 0 -5.986673 -1.439593 0.946600 41 1 0 -5.195452 -0.305634 -3.123389 42 1 0 -3.541519 2.263513 2.294430 43 1 0 3.082643 -1.337530 3.206293 44 1 0 -2.696320 4.502553 -1.114367 45 1 0 5.104359 -0.941216 2.281545 46 1 0 3.094232 -0.111564 -1.423029 47 1 0 7.238895 -0.242106 1.292814 48 1 0 5.250196 0.589385 -2.432273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.742179 4.675474 0.000000 4 O 4.602403 4.267273 6.291499 0.000000 5 N 5.064366 3.602063 6.181302 2.932856 0.000000 6 N 2.560167 5.329774 8.708328 3.119167 4.802832 7 N 5.922539 4.725323 6.524029 2.776059 1.349339 8 N 7.144638 4.944847 6.340927 4.781042 2.188158 9 N 9.346725 12.839676 15.774995 9.534956 11.079454 10 C 3.854274 2.894670 5.668291 1.403645 2.473613 11 C 2.831596 3.093704 6.361439 2.389626 3.834595 12 C 3.662067 2.956660 6.379369 2.404753 1.447744 13 C 5.009923 2.369895 4.134991 2.417226 2.905986 14 C 3.916026 4.094604 6.377837 2.813575 5.019660 15 C 1.747818 4.143252 7.829369 3.017450 4.299722 16 C 5.223449 1.351019 3.588678 3.734097 3.459957 17 C 6.249281 3.613721 3.609981 2.744508 3.654763 18 C 2.535795 6.251435 9.964863 4.387182 5.648467 19 C 6.529774 2.332921 2.342920 4.864028 4.499414 20 C 7.394597 4.108434 2.353277 4.133084 4.651817 21 C 5.945672 3.790177 6.067041 4.200089 1.341286 22 C 1.711190 6.001492 10.140938 5.128062 5.859667 23 C 7.489006 3.588610 1.338672 4.990528 4.983574 24 C 3.976551 7.629237 11.122558 5.182615 6.603682 25 C 7.063548 5.350450 6.576498 4.015934 2.087513 26 C 4.701050 8.716260 12.425347 6.548046 7.728327 27 C 4.970789 8.057527 11.063853 4.903643 6.686779 28 C 6.075179 9.991089 13.528892 7.470335 8.747415 29 C 6.288164 9.419930 12.284488 6.073756 7.838767 30 C 6.761954 10.312232 13.469747 7.270692 8.801015 31 C 8.186620 11.702268 14.728865 8.495906 10.038485 32 H 2.769441 2.337928 6.066011 3.302330 4.099798 33 H 3.270350 3.889745 7.435569 2.588349 2.072572 34 H 3.395456 2.303246 6.348488 3.352680 2.058596 35 H 4.378862 4.951402 6.934235 2.524751 5.185912 36 H 4.785951 3.907158 5.442718 3.099478 5.164745 37 H 3.825855 4.602870 7.061863 3.843161 5.932340 38 H 5.198170 4.596942 6.384428 0.976454 2.440637 39 H 6.456835 4.490772 4.496011 2.322151 3.854104 40 H 6.933161 2.570374 2.607617 5.836784 5.200747 41 H 8.350009 5.192300 2.596305 4.753876 5.449266 42 H 5.849764 3.413391 6.092766 4.873897 2.130892 43 H 2.446824 6.811407 11.100346 6.171620 6.681744 44 H 7.998717 6.352163 7.067817 4.610416 3.128682 45 H 4.432263 8.687970 12.661527 7.042832 7.970224 46 H 4.899515 7.439563 10.141582 3.978128 6.034984 47 H 6.775497 10.847790 14.521786 8.508388 9.651653 48 H 7.111807 9.899470 12.405457 6.231483 8.148279 6 7 8 9 10 6 N 0.000000 7 N 5.085240 0.000000 8 N 6.955258 2.253136 0.000000 9 N 7.606903 10.687900 12.684974 0.000000 10 C 3.225220 2.970011 4.486580 10.372534 0.000000 11 C 2.493164 4.448455 5.928216 10.042280 1.560081 12 C 3.575173 2.424943 3.605115 10.419422 1.545759 13 C 4.665282 3.410412 4.382671 11.813979 1.533395 14 C 3.018784 5.375889 7.007891 10.087547 2.549374 15 C 1.297801 4.884292 6.486147 8.865866 2.552756 16 C 5.516283 4.292348 4.649225 12.914592 2.574956 17 C 5.491049 3.696374 4.704417 12.205648 2.546334 18 C 1.376192 5.982552 7.749534 6.861496 4.432312 19 C 6.845934 5.212731 5.192715 14.210659 3.864427 20 C 6.826026 4.720599 5.240059 13.558714 3.841420 21 C 6.048455 2.196893 1.322920 12.271820 3.593283 22 C 2.313662 6.461790 7.933270 7.770318 4.805668 23 C 7.388136 5.366730 5.447354 14.480856 4.329619 24 C 2.452020 6.699527 8.600030 5.392140 5.541514 25 C 6.394577 1.322878 1.352398 11.730369 4.116332 26 C 3.740728 7.875243 9.666544 4.830509 6.828367 27 C 2.827557 6.509798 8.589755 4.832109 5.602756 28 C 4.874745 8.735189 10.594438 3.508858 7.927213 29 C 4.212116 7.521962 9.618132 3.510242 6.895015 30 C 5.068041 8.581369 10.576490 2.591131 7.960962 31 C 6.462661 9.713827 11.715088 1.162488 9.278542 32 H 3.327789 4.960693 6.080810 10.932907 2.142663 33 H 2.958412 2.728938 4.163697 9.443242 2.158861 34 H 4.053448 3.300424 3.916799 11.099410 2.193328 35 H 2.786182 5.283474 7.157033 9.301182 2.825842 36 H 4.056384 5.498584 6.957589 11.050778 2.764003 37 H 3.253064 6.380954 7.967854 10.130604 3.498684 38 H 3.779728 1.924605 4.053979 9.705588 1.931973 39 H 5.262502 3.549443 4.948543 11.502622 2.706993 40 H 7.578570 6.047087 5.744015 15.050762 4.727372 41 H 7.567889 5.299310 5.830300 13.968256 4.711550 42 H 6.398890 3.225964 2.151767 12.878713 4.001663 43 H 3.357446 7.318394 8.673437 7.741486 5.824354 44 H 7.098720 2.102342 2.149000 11.893189 4.950582 45 H 4.103788 8.282399 9.916575 5.632066 7.119364 46 H 2.446148 5.770692 7.930804 5.652472 4.821429 47 H 5.841560 9.682695 11.466547 3.490308 8.906262 48 H 4.841897 7.664172 9.820249 3.492918 7.223181 11 12 13 14 15 11 C 0.000000 12 C 2.543861 0.000000 13 C 2.523328 2.527008 0.000000 14 C 1.529554 3.900703 3.068871 0.000000 15 C 1.504455 2.902817 3.869392 2.485176 0.000000 16 C 3.157198 3.097596 1.394941 3.821955 4.485793 17 C 3.566549 3.637992 1.396244 3.624278 4.913072 18 C 3.671530 4.441122 5.902405 4.274007 2.218415 19 C 4.436252 4.400155 2.450187 4.840318 5.823161 20 C 4.740496 4.802731 2.440879 4.679068 6.165581 21 C 4.894311 2.531314 3.605695 6.109195 5.428093 22 C 3.911267 4.570619 6.186438 4.755052 2.436661 23 C 5.068301 5.084673 2.796329 5.177554 6.524040 24 C 4.936279 5.563211 7.038342 5.324548 3.581455 25 C 5.633806 3.474110 4.212153 6.559042 6.142004 26 C 6.165620 6.699424 8.332735 6.598857 4.726983 27 C 5.215632 5.815821 7.051528 5.367941 4.118323 28 C 7.356560 7.827721 9.435836 7.672750 5.973957 29 C 6.577460 7.083441 8.321057 6.638812 5.503328 30 C 7.538485 8.000290 9.435803 7.694885 6.303419 31 C 8.912704 9.322648 10.734730 9.000353 7.713821 32 H 1.094527 2.815086 2.630578 2.150952 2.107998 33 H 2.798912 1.093116 3.463092 4.145910 2.576945 34 H 2.761134 1.090003 2.831098 4.230256 3.117361 35 H 2.163905 4.179366 3.540239 1.090954 2.740727 36 H 2.170746 4.235689 2.695435 1.093011 3.440363 37 H 2.163274 4.699152 4.010106 1.093050 2.718475 38 H 3.219316 2.408133 2.730078 3.777595 3.744246 39 H 3.755277 3.871474 2.129580 3.634810 4.939064 40 H 5.147304 5.084241 3.426240 5.617740 6.463933 41 H 5.624384 5.711196 3.426299 5.385434 7.023584 42 H 5.083333 2.871144 3.913793 6.384759 5.611213 43 H 4.945842 5.446968 7.187795 5.796572 3.496799 44 H 6.481466 4.457048 5.009924 7.274163 6.979421 45 H 6.352126 6.873967 8.600412 6.906218 4.857175 46 H 4.561669 5.217023 6.205119 4.606757 3.709476 47 H 8.296508 8.729906 10.420174 8.648157 6.871172 48 H 7.041047 7.517145 8.570813 6.967990 6.134495 16 17 18 19 20 16 C 0.000000 17 C 2.370867 0.000000 18 C 6.637164 6.811136 0.000000 19 C 1.384533 2.782539 7.995669 0.000000 20 C 2.757719 1.391025 8.145734 2.424369 0.000000 21 C 3.734949 4.288988 6.818723 4.492926 4.970042 22 C 6.653458 7.288042 1.372829 8.005839 8.553966 23 C 2.367685 2.385508 8.642292 1.386614 1.385725 24 C 7.911109 7.790684 1.469594 9.261388 9.158940 25 C 4.869952 4.321033 7.247130 5.536375 5.046325 26 C 9.123155 9.148405 2.509607 10.487893 10.513446 27 C 8.110151 7.570522 2.480077 9.410327 8.941226 28 C 10.318212 10.141973 3.778279 11.675240 11.519737 29 C 9.430664 8.738418 3.759488 10.713562 10.098438 30 C 10.461548 9.963779 4.270394 11.783272 11.336960 31 C 11.806671 11.181038 5.699016 13.113780 12.544260 32 H 2.737217 3.849681 4.306354 3.965900 4.815752 33 H 4.135119 4.488083 3.618779 5.466298 5.743792 34 H 2.891764 4.127024 4.774803 4.169259 5.121297 35 H 4.555335 3.837624 4.084750 5.574145 4.988897 36 H 3.359434 2.995983 5.340538 4.140015 3.838286 37 H 4.536521 4.625263 4.294369 5.497116 5.569777 38 H 4.016579 2.900308 4.922278 5.071482 4.219607 39 H 3.351151 1.084190 6.601743 3.866658 2.148835 40 H 2.152539 3.865900 8.647837 1.083413 3.410455 41 H 3.841735 2.165513 8.914562 3.399929 1.084105 42 H 3.664025 4.781849 7.091250 4.349990 5.342472 43 H 7.571802 8.327230 2.219080 8.913582 9.579972 44 H 5.756457 4.869737 7.952837 6.317623 5.500005 45 H 9.246413 9.540272 2.743150 10.613988 10.879758 46 H 7.346643 6.610168 2.666428 8.601604 7.969097 47 H 11.249985 11.172342 4.654412 12.615958 12.548972 48 H 9.770459 8.820865 4.627370 10.998278 10.147256 21 22 23 24 25 21 C 0.000000 22 C 6.865703 0.000000 23 C 5.037022 8.843448 0.000000 24 C 7.813136 2.537591 9.795407 0.000000 25 C 2.088217 7.656261 5.589852 7.941671 0.000000 26 C 8.865257 3.026684 11.096918 1.402543 9.067868 27 C 7.967734 3.773285 9.752831 1.402122 7.741191 28 C 9.902190 4.409296 12.200371 2.423996 9.891659 29 C 9.104484 4.955083 10.986435 2.424538 8.686354 30 C 10.015077 5.215827 12.155549 2.801011 9.722084 31 C 11.241530 6.620810 13.425451 4.229653 10.798669 32 H 4.930527 4.212350 4.836504 5.685576 6.023362 33 H 3.203824 3.815142 6.126644 4.643584 3.869767 34 H 2.645118 4.590155 5.111209 6.038825 4.133818 35 H 6.390142 4.861582 5.728573 4.885016 6.511617 36 H 6.129481 5.779492 4.316644 6.387904 6.559194 37 H 6.991192 4.636566 5.931582 5.351376 7.578735 38 H 3.678210 5.655899 5.120789 5.612483 3.142604 39 H 4.680016 7.269687 3.372949 7.411885 4.270587 40 H 5.001316 8.507390 2.161888 9.977411 6.282225 41 H 5.758148 9.426542 2.144182 9.831409 5.515665 42 H 1.081214 6.931925 5.132445 8.201291 3.147988 43 H 7.600657 1.080657 9.814760 2.947034 8.460367 44 H 3.133820 8.476619 6.176952 8.506787 1.081397 45 H 9.023798 2.730468 11.341286 2.164064 9.453302 46 H 7.354603 4.036268 8.846257 2.145803 7.020755 47 H 10.760154 5.070304 13.191458 3.407452 10.810098 48 H 9.426191 5.896908 11.139047 3.408202 8.780738 26 27 28 29 30 26 C 0.000000 27 C 2.413885 0.000000 28 C 1.384467 2.788057 0.000000 29 C 2.788523 1.385360 2.426203 0.000000 30 C 2.411060 2.410663 1.402179 1.401070 0.000000 31 C 3.716646 3.717439 2.451644 2.452090 1.428643 32 H 6.805013 6.137310 8.072218 7.515836 8.388029 33 H 5.726141 4.949396 6.826793 6.187568 7.030244 34 H 7.067431 6.496755 8.286888 7.804522 8.617421 35 H 6.220110 4.673943 7.159469 5.859553 7.009510 36 H 7.680063 6.354335 8.737750 7.593195 8.704575 37 H 6.507309 5.543892 7.603694 6.793586 7.733183 38 H 6.937795 5.264886 7.791993 6.341184 7.536483 39 H 8.799165 7.012393 9.684776 8.087807 9.372828 40 H 11.145096 10.234774 12.381394 11.565428 12.579208 41 H 11.211128 9.483211 12.144475 10.562410 11.853908 42 H 9.184897 8.517275 10.302367 9.710044 10.546106 43 H 2.919863 4.318897 4.254885 5.318926 5.296781 44 H 9.632296 8.156127 10.344488 8.979849 10.048948 45 H 1.084994 3.403549 2.130697 3.873417 3.387982 46 H 3.392152 1.084220 3.872190 2.147907 3.397582 47 H 2.146878 3.872780 1.084736 3.408533 2.158281 48 H 3.873366 2.148165 3.408691 1.084854 2.157173 31 32 33 34 35 31 C 0.000000 32 H 9.788095 0.000000 33 H 8.347473 3.260381 0.000000 34 H 9.979028 2.602470 1.779941 0.000000 35 H 8.250957 3.058846 4.252413 4.736991 0.000000 36 H 9.983023 2.498928 4.712959 4.525313 1.776464 37 H 9.041651 2.476330 4.854033 4.871504 1.774431 38 H 8.703819 4.031720 2.589727 3.460043 3.478170 39 H 10.521355 4.307720 4.524443 4.585554 3.528298 40 H 13.936462 4.492825 6.144302 4.649079 6.446546 41 H 12.998148 5.794666 6.597487 6.122263 5.548985 42 H 11.818917 4.889985 3.588586 2.544759 6.822757 43 H 6.631076 5.145834 4.653580 5.370083 5.918865 44 H 11.028642 6.955197 4.763532 5.185975 7.107491 45 H 4.580358 6.836755 5.920165 7.079760 6.687533 46 H 4.597034 5.568927 4.470288 5.995807 3.812930 47 H 2.673469 8.950396 7.711048 9.123520 8.180208 48 H 2.674358 8.045305 6.684724 8.333837 6.075022 36 37 38 39 40 36 H 0.000000 37 H 1.772866 0.000000 38 H 3.978734 4.812971 0.000000 39 H 3.147000 4.691719 2.415297 0.000000 40 H 4.946374 6.145228 6.049329 4.949979 0.000000 41 H 4.506092 6.274424 4.770022 2.500444 4.298455 42 H 6.393349 7.164332 4.508017 5.347815 4.637717 43 H 6.816273 5.599182 6.649008 8.330117 9.347145 44 H 7.242509 8.325202 3.666597 4.654046 7.098106 45 H 7.992745 6.722772 7.458534 9.303152 11.182194 46 H 5.520665 4.928293 4.361873 5.995798 9.478483 47 H 9.724742 8.519176 8.819632 10.741731 13.284182 48 H 7.837440 7.204462 6.434205 8.064251 11.908013 41 42 43 44 45 41 H 0.000000 42 H 6.220030 0.000000 43 H 10.471702 7.594637 0.000000 44 H 5.779316 4.165040 9.282838 0.000000 45 H 11.649180 9.220719 2.258221 10.100368 0.000000 46 H 8.464499 7.968292 4.788920 7.410522 4.295673 47 H 13.195449 11.112996 4.704869 11.270085 2.454096 48 H 10.506677 10.121199 6.340719 8.955271 4.958234 46 47 48 46 H 0.000000 47 H 4.956923 0.000000 48 H 2.481549 4.303786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757932 0.0625694 0.0596920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5196724828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000002 -0.000060 0.000005 Rot= 1.000000 -0.000028 -0.000003 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3074 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2431 763. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760528 A.U. after 6 cycles NFock= 6 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 -0.000013375 -0.000004476 -0.000030688 2 9 0.000001702 -0.000000904 -0.000002688 3 9 -0.000012241 -0.000000886 -0.000001163 4 8 0.000004140 -0.000001206 -0.000008812 5 7 -0.000000511 0.000022624 0.000039691 6 7 0.000005981 0.000000364 0.000015192 7 7 0.000004229 -0.000000263 -0.000009303 8 7 0.000024900 -0.000005311 0.000000967 9 7 -0.000021149 -0.000010124 0.000005516 10 6 0.000000900 -0.000023781 0.000022039 11 6 -0.000001059 0.000018678 -0.000007866 12 6 -0.000001466 -0.000002110 -0.000018608 13 6 -0.000005861 0.000003181 -0.000033234 14 6 -0.000002656 -0.000005032 -0.000006122 15 6 0.000005703 -0.000002143 0.000023437 16 6 0.000001588 -0.000005170 0.000022415 17 6 0.000009082 0.000005016 0.000009902 18 6 -0.000012802 0.000001400 -0.000009043 19 6 -0.000010423 0.000000992 -0.000008993 20 6 -0.000018790 -0.000004554 0.000004090 21 6 -0.000009716 -0.000026980 -0.000022372 22 6 0.000010567 -0.000002377 0.000005946 23 6 0.000025903 0.000007515 0.000000327 24 6 0.000007757 -0.000003973 -0.000002428 25 6 -0.000015858 0.000001144 0.000011643 26 6 0.000007459 0.000009738 -0.000014378 27 6 -0.000002665 -0.000000882 -0.000003199 28 6 -0.000024140 -0.000007088 -0.000000759 29 6 0.000004897 -0.000003498 0.000014974 30 6 -0.000002287 -0.000002376 -0.000008232 31 6 0.000028975 0.000021965 -0.000009071 32 1 0.000005830 -0.000005288 0.000003676 33 1 0.000002177 -0.000000600 -0.000001739 34 1 -0.000002638 -0.000002188 0.000006956 35 1 -0.000001512 0.000003748 0.000000717 36 1 -0.000003043 0.000001140 -0.000003976 37 1 -0.000000092 -0.000000990 -0.000005173 38 1 0.000003147 0.000011751 0.000001085 39 1 0.000002205 0.000002243 0.000002977 40 1 0.000003031 -0.000001728 0.000001843 41 1 0.000000809 0.000003283 0.000001578 42 1 -0.000003481 0.000008510 0.000009187 43 1 0.000003575 -0.000003235 -0.000003177 44 1 -0.000001507 0.000002496 0.000005832 45 1 0.000000671 -0.000003246 0.000006631 46 1 -0.000000339 0.000002267 -0.000001944 47 1 0.000003536 -0.000001101 0.000000753 48 1 -0.000001149 0.000003460 -0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039691 RMS 0.000010694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024142 RMS 0.000005102 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.91D-08 DEPred=-3.88D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.36D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00115 0.00327 0.00393 0.00479 0.00719 Eigenvalues --- 0.00820 0.00999 0.01291 0.01515 0.01692 Eigenvalues --- 0.01760 0.01802 0.01951 0.02004 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02173 0.02177 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02284 Eigenvalues --- 0.02407 0.02501 0.02556 0.02637 0.02881 Eigenvalues --- 0.03690 0.03897 0.04888 0.04999 0.05396 Eigenvalues --- 0.05628 0.05702 0.05748 0.05905 0.06073 Eigenvalues --- 0.06792 0.08118 0.08503 0.09372 0.12790 Eigenvalues --- 0.14632 0.15868 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16052 0.16076 0.16328 0.16455 0.17128 Eigenvalues --- 0.17829 0.18987 0.20954 0.21978 0.22332 Eigenvalues --- 0.22695 0.23425 0.23596 0.24097 0.24219 Eigenvalues --- 0.24349 0.24729 0.24821 0.24980 0.25004 Eigenvalues --- 0.25033 0.25281 0.25801 0.25888 0.26608 Eigenvalues --- 0.27599 0.27838 0.29164 0.29747 0.31266 Eigenvalues --- 0.31791 0.33258 0.33775 0.34421 0.34466 Eigenvalues --- 0.34506 0.34528 0.34775 0.35005 0.35170 Eigenvalues --- 0.35390 0.35406 0.35466 0.35484 0.35527 Eigenvalues --- 0.35611 0.35664 0.35859 0.35931 0.36121 Eigenvalues --- 0.36546 0.41270 0.41687 0.42371 0.42885 Eigenvalues --- 0.42993 0.43835 0.45361 0.45958 0.46496 Eigenvalues --- 0.46746 0.47303 0.47571 0.47649 0.47717 Eigenvalues --- 0.48101 0.48732 0.49560 0.49981 0.52719 Eigenvalues --- 0.53354 0.54879 0.56872 0.59202 0.61073 Eigenvalues --- 0.63082 0.65362 1.27769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.76550889D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80110 -0.54560 -0.25550 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081915 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30290 -0.00002 0.00009 -0.00007 0.00002 3.30292 R2 3.23368 0.00001 -0.00003 0.00002 -0.00001 3.23367 R3 2.55306 -0.00000 0.00003 -0.00001 0.00002 2.55307 R4 2.52972 0.00001 -0.00001 0.00002 0.00001 2.52973 R5 2.65251 0.00001 -0.00006 0.00004 -0.00002 2.65249 R6 1.84523 0.00001 -0.00002 0.00002 -0.00000 1.84523 R7 2.54988 0.00001 -0.00002 0.00001 -0.00001 2.54987 R8 2.73584 0.00000 -0.00001 0.00001 0.00001 2.73585 R9 2.53466 -0.00001 0.00001 -0.00001 -0.00001 2.53466 R10 2.45249 -0.00001 -0.00003 0.00000 -0.00003 2.45246 R11 2.60063 -0.00001 0.00004 -0.00003 0.00001 2.60064 R12 2.49988 0.00000 -0.00002 0.00001 -0.00001 2.49987 R13 2.49996 -0.00001 -0.00000 -0.00000 -0.00001 2.49995 R14 2.55566 -0.00002 0.00003 -0.00003 0.00000 2.55566 R15 2.19678 -0.00002 0.00000 -0.00001 -0.00001 2.19678 R16 2.94813 -0.00001 0.00002 -0.00003 -0.00002 2.94811 R17 2.92106 -0.00000 -0.00002 0.00001 -0.00001 2.92105 R18 2.89770 0.00000 -0.00001 0.00000 -0.00001 2.89769 R19 2.89044 0.00001 -0.00001 0.00001 0.00000 2.89044 R20 2.84301 0.00000 -0.00002 0.00000 -0.00001 2.84300 R21 2.06836 0.00000 0.00001 0.00000 0.00001 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05981 0.00001 -0.00000 0.00001 0.00001 2.05982 R24 2.63606 0.00001 -0.00005 0.00002 -0.00003 2.63603 R25 2.63852 -0.00001 0.00003 -0.00002 0.00001 2.63853 R26 2.06160 -0.00000 0.00000 -0.00000 0.00000 2.06161 R27 2.06549 0.00000 0.00001 0.00000 0.00001 2.06550 R28 2.06556 0.00000 0.00001 -0.00000 0.00001 2.06557 R29 2.61639 0.00000 0.00003 -0.00000 0.00002 2.61641 R30 2.62866 0.00001 -0.00002 0.00002 -0.00001 2.62865 R31 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59427 0.00000 -0.00001 0.00001 -0.00000 2.59427 R33 2.77713 0.00000 -0.00002 0.00001 -0.00001 2.77712 R34 2.62032 -0.00000 -0.00003 0.00000 -0.00003 2.62029 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61864 -0.00001 0.00003 -0.00002 0.00001 2.61865 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04215 0.00000 -0.00000 0.00000 -0.00000 2.04215 R40 2.65042 -0.00001 -0.00000 -0.00000 -0.00001 2.65042 R41 2.64963 -0.00000 -0.00002 0.00000 -0.00001 2.64962 R42 2.04354 0.00000 -0.00000 -0.00000 -0.00000 2.04354 R43 2.61626 -0.00001 0.00002 -0.00002 -0.00000 2.61626 R44 2.05034 0.00001 0.00000 0.00001 0.00001 2.05035 R45 2.61795 0.00000 0.00001 -0.00000 0.00001 2.61796 R46 2.04888 0.00000 0.00001 -0.00000 0.00000 2.04888 R47 2.64973 0.00000 -0.00002 0.00001 -0.00001 2.64972 R48 2.04985 0.00000 -0.00001 0.00001 0.00000 2.04986 R49 2.64764 -0.00001 -0.00000 -0.00001 -0.00001 2.64763 R50 2.05008 0.00000 -0.00001 0.00001 -0.00000 2.05008 R51 2.69974 0.00001 0.00001 0.00001 0.00002 2.69977 A1 1.56315 0.00000 -0.00001 0.00001 -0.00001 1.56315 A2 1.87032 0.00001 0.00004 0.00004 0.00008 1.87040 A3 2.09740 -0.00001 -0.00002 -0.00003 -0.00005 2.09736 A4 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A5 2.27437 0.00001 0.00002 0.00003 0.00004 2.27442 A6 1.95630 0.00001 0.00003 -0.00000 0.00003 1.95632 A7 1.79307 -0.00000 0.00001 -0.00001 -0.00000 1.79307 A8 1.79099 0.00001 0.00001 -0.00000 0.00000 1.79099 A9 1.87366 -0.00000 0.00003 -0.00001 0.00002 1.87368 A10 1.90496 -0.00000 0.00004 0.00001 0.00004 1.90501 A11 1.93205 0.00000 -0.00002 0.00001 -0.00001 1.93204 A12 1.91952 0.00001 -0.00004 0.00004 -0.00000 1.91951 A13 1.90780 0.00000 -0.00003 0.00000 -0.00002 1.90778 A14 1.92520 -0.00001 0.00002 -0.00004 -0.00002 1.92518 A15 1.94082 -0.00001 0.00002 -0.00004 -0.00002 1.94081 A16 1.96879 0.00000 0.00001 0.00002 0.00003 1.96882 A17 1.85549 0.00001 -0.00002 0.00004 0.00002 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-3.14014 D97 3.14080 -0.00000 -0.00002 0.00001 -0.00000 3.14080 D98 -0.00237 -0.00000 0.00001 -0.00001 0.00000 -0.00237 D99 -0.00188 0.00000 -0.00000 0.00002 0.00001 -0.00187 D100 3.13814 0.00000 0.00002 -0.00000 0.00002 3.13816 D101 -3.13657 -0.00000 -0.00007 0.00000 -0.00007 -3.13664 D102 0.01246 -0.00000 -0.00017 0.00000 -0.00017 0.01229 D103 0.00452 -0.00000 -0.00009 -0.00000 -0.00009 0.00443 D104 -3.12964 -0.00000 -0.00019 -0.00000 -0.00019 -3.12983 D105 3.13748 -0.00000 0.00005 -0.00000 0.00005 3.13753 D106 -0.00213 -0.00000 0.00005 -0.00001 0.00005 -0.00208 D107 -0.00362 0.00000 0.00007 0.00000 0.00007 -0.00355 D108 3.13996 0.00000 0.00007 0.00000 0.00007 3.14003 D109 -0.00235 0.00000 0.00004 0.00001 0.00005 -0.00230 D110 -3.14036 -0.00000 -0.00000 -0.00001 -0.00001 -3.14037 D111 3.13193 0.00000 0.00014 0.00001 0.00015 3.13208 D112 -0.00608 0.00000 0.00010 -0.00001 0.00009 -0.00600 D113 0.00057 -0.00000 -0.00001 -0.00001 -0.00001 0.00055 D114 -3.13980 -0.00000 -0.00002 0.00000 -0.00002 -3.13982 D115 3.14014 -0.00000 -0.00000 -0.00001 -0.00001 3.14013 D116 -0.00023 0.00000 -0.00002 0.00000 -0.00002 -0.00024 D117 -0.00078 -0.00000 0.00002 -0.00002 0.00001 -0.00078 D118 -3.14094 -0.00000 -0.00000 -0.00002 -0.00003 -3.14097 D119 3.13724 0.00000 0.00007 0.00000 0.00007 3.13731 D120 -0.00292 -0.00000 0.00004 -0.00001 0.00003 -0.00288 D121 0.00167 0.00000 -0.00004 0.00002 -0.00003 0.00164 D122 -3.14136 0.00000 -0.00002 0.00002 0.00001 -3.14135 D123 -3.14114 -0.00000 -0.00002 0.00000 -0.00002 -3.14116 D124 -0.00099 0.00000 0.00000 0.00001 0.00002 -0.00097 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005183 0.000006 NO RMS Displacement 0.000819 0.000004 NO Predicted change in Energy=-2.808861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747932 -1.705288 2.572082 2 9 0 -3.565011 -1.105261 1.741116 3 9 0 -6.999749 -1.095042 -1.431052 4 8 0 -0.861736 0.275234 -1.258231 5 7 0 -2.122620 2.034368 0.720868 6 7 0 1.547099 -1.025428 0.236805 7 7 0 -1.819070 2.733055 -0.392865 8 7 0 -3.500323 3.734344 0.724009 9 7 0 8.640130 0.951192 -1.672786 10 6 0 -1.551681 -0.213989 -0.138039 11 6 0 -0.886476 -1.566652 0.263993 12 6 0 -1.423901 0.802126 1.019773 13 6 0 -3.028296 -0.455198 -0.473771 14 6 0 -0.802932 -2.518496 -0.930390 15 6 0 0.476569 -1.387287 0.874983 16 6 0 -3.962355 -0.885475 0.468682 17 6 0 -3.505508 -0.254153 -1.770443 18 6 0 2.647571 -0.970827 1.061369 19 6 0 -5.297984 -1.107509 0.179264 20 6 0 -4.837442 -0.463967 -2.112303 21 6 0 -3.127001 2.641839 1.369896 22 6 0 2.399786 -1.307425 2.369023 23 6 0 -5.713070 -0.887547 -1.125335 24 6 0 3.942127 -0.567500 0.494672 25 6 0 -2.675063 3.740628 -0.347387 26 6 0 5.122277 -0.599692 1.251857 27 6 0 4.006736 -0.137141 -0.838199 28 6 0 6.330762 -0.209822 0.700215 29 6 0 5.210487 0.254357 -1.401176 30 6 0 6.381799 0.221098 -0.633123 31 6 0 7.626816 0.623597 -1.206690 32 1 0 -1.531156 -2.010928 1.028850 33 1 0 -0.365154 1.030607 1.167281 34 1 0 -1.838128 0.405034 1.946516 35 1 0 -0.144668 -2.105457 -1.696073 36 1 0 -1.792984 -2.679134 -1.364761 37 1 0 -0.405340 -3.485456 -0.611529 38 1 0 -1.054463 1.230425 -1.320887 39 1 0 -2.797055 0.069110 -2.524803 40 1 0 -5.986536 -1.439970 0.946821 41 1 0 -5.195910 -0.304925 -3.122989 42 1 0 -3.541572 2.263465 2.294013 43 1 0 3.082574 -1.338753 3.206064 44 1 0 -2.694872 4.503001 -1.114077 45 1 0 5.103839 -0.938633 2.282393 46 1 0 3.094484 -0.113778 -1.423681 47 1 0 7.238276 -0.239363 1.293678 48 1 0 5.250386 0.587432 -2.432862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433059 0.000000 3 F 8.742084 4.675487 0.000000 4 O 4.602694 4.267264 6.291480 0.000000 5 N 5.064788 3.602592 6.181453 2.932782 0.000000 6 N 2.560156 5.329446 8.708341 3.119189 4.802448 7 N 5.922778 4.725976 6.524691 2.776010 1.349336 8 N 7.145113 4.945752 6.341391 4.780885 2.188149 9 N 9.346795 12.839361 15.775022 9.534896 11.078792 10 C 3.854471 2.894665 5.668296 1.403636 2.473621 11 C 2.831569 3.093432 6.361423 2.389628 3.834597 12 C 3.662464 2.956825 6.379331 2.404776 1.447747 13 C 5.009974 2.369888 4.135000 2.417207 2.906089 14 C 3.915840 4.094296 6.377886 2.813515 5.019642 15 C 1.747830 4.142956 7.829337 3.017554 4.299680 16 C 5.223331 1.351028 3.588687 3.734074 3.460304 17 C 6.249406 3.613720 3.609985 2.744476 3.654633 18 C 2.535807 6.251104 9.964857 4.387305 5.648173 19 C 6.529626 2.332934 2.342921 4.864017 4.499741 20 C 7.394643 4.108428 2.353281 4.133049 4.651752 21 C 5.946248 3.790833 6.066941 4.199916 1.341283 22 C 1.711184 6.001161 10.140855 5.128285 5.859705 23 C 7.488935 3.588607 1.338678 4.990508 4.983713 24 C 3.976566 7.628888 11.122561 5.182660 6.603184 25 C 7.063865 5.351307 6.577305 4.015812 2.087507 26 C 4.701088 8.715729 12.425251 6.547858 7.727143 27 C 4.970806 8.057386 11.063985 4.903927 6.686938 28 C 6.075220 9.990576 13.528800 7.470128 8.746226 29 C 6.288194 9.419762 12.284609 6.073941 7.838747 30 C 6.762008 10.311899 13.469771 7.270659 8.800362 31 C 8.186689 11.701944 14.728899 8.495854 10.037791 32 H 2.769336 2.337546 6.065927 3.302332 4.099890 33 H 3.270710 3.889769 7.435561 2.588492 2.072560 34 H 3.395953 2.303325 6.348269 3.352699 2.058610 35 H 4.378815 4.951101 6.934213 2.524596 5.185754 36 H 4.785746 3.906869 5.442806 3.099494 5.164844 37 H 3.825495 4.602585 7.062006 3.843087 5.932351 38 H 5.198292 4.597188 6.384853 0.976452 2.440501 39 H 6.457062 4.490765 4.496018 2.322101 3.853762 40 H 6.932888 2.570355 2.607653 5.836759 5.201148 41 H 8.350096 5.192291 2.596299 4.753837 5.449096 42 H 5.850484 3.413877 6.092181 4.873707 2.130891 43 H 2.446801 6.811092 11.100247 6.171909 6.681930 44 H 7.998969 6.353099 7.068983 4.610334 3.128681 45 H 4.432337 8.687330 12.661397 7.042555 7.968614 46 H 4.899524 7.439614 10.141818 3.978741 6.035876 47 H 6.775531 10.847165 14.521629 8.508070 9.650095 48 H 7.111829 9.899420 12.405649 6.231794 8.148671 6 7 8 9 10 6 N 0.000000 7 N 5.084661 0.000000 8 N 6.954802 2.253131 0.000000 9 N 7.606882 10.686820 12.683894 0.000000 10 C 3.225117 2.970102 4.486610 10.372372 0.000000 11 C 2.493181 4.448447 5.928269 10.042254 1.560072 12 C 3.574889 2.424911 3.605122 10.419060 1.545751 13 C 4.665224 3.410825 4.382893 11.813879 1.533391 14 C 3.018980 5.375896 7.007922 10.087681 2.549352 15 C 1.297786 4.884118 6.486105 8.865853 2.552770 16 C 5.516107 4.292981 4.649881 12.914405 2.574947 17 C 5.491152 3.696649 4.704299 12.205693 2.546331 18 C 1.376200 5.982008 7.749132 6.861525 4.432279 19 C 6.845817 5.213454 5.193445 14.210537 3.864433 20 C 6.826119 4.721015 5.240074 13.558790 3.841410 21 C 6.048136 2.196891 1.322916 12.271168 3.593224 22 C 2.313645 6.461598 7.933271 7.770422 4.805731 23 C 7.388132 5.367356 5.447770 14.480850 4.329618 24 C 2.452010 6.698715 8.599333 5.392173 5.541410 25 C 6.393998 1.322873 1.352399 11.729076 4.116407 26 C 3.740786 7.873666 9.664974 4.830535 6.828051 27 C 2.827455 6.509714 8.589810 4.832116 5.602868 28 C 4.874771 8.733562 10.592792 3.508884 7.926890 29 C 4.212035 7.521656 9.617948 3.510243 6.895054 30 C 5.068029 8.580321 10.575492 2.591138 7.960811 31 C 6.462656 9.712718 11.713990 1.162484 9.278382 32 H 3.327792 4.960800 6.081011 10.932888 2.142671 33 H 2.958002 2.728783 4.163649 9.442851 2.158871 34 H 4.053282 3.300416 3.916851 11.099168 2.193310 35 H 2.786495 5.283292 7.156849 9.301415 2.825740 36 H 4.056589 5.498823 6.957778 11.050974 2.764058 37 H 3.253218 6.380935 7.967942 10.130678 3.498684 38 H 3.779338 1.924512 4.053818 9.704996 1.932016 39 H 5.262714 3.549397 4.948061 11.502747 2.706981 40 H 7.578366 6.047865 5.744948 15.050561 4.727356 41 H 7.568058 5.299617 5.830103 13.968426 4.711539 42 H 6.398711 3.225964 2.151767 12.878332 4.001540 43 H 3.357433 7.318335 8.673606 7.741669 5.824469 44 H 7.098079 2.102352 2.148987 11.891584 4.950711 45 H 4.103945 8.280397 9.914479 5.632071 7.118957 46 H 2.445959 5.771487 7.931715 5.652469 4.821801 47 H 5.841607 9.680663 11.464397 3.490347 8.905830 48 H 4.841773 7.664366 9.820580 3.492908 7.223337 11 12 13 14 15 11 C 0.000000 12 C 2.543843 0.000000 13 C 2.523296 2.526979 0.000000 14 C 1.529555 3.900676 3.068867 0.000000 15 C 1.504450 2.902805 3.869367 2.485182 0.000000 16 C 3.157045 3.097652 1.394927 3.821795 4.485637 17 C 3.566640 3.637874 1.396249 3.624480 4.913167 18 C 3.671553 4.440943 5.902372 4.274150 2.218430 19 C 4.436146 4.400191 2.450193 4.840218 5.823036 20 C 4.740552 4.802620 2.440876 4.679239 6.165639 21 C 4.894321 2.531340 3.605619 6.109147 5.428122 22 C 3.911249 4.570696 6.186424 4.755021 2.436658 23 C 5.068277 5.084630 2.796333 5.177592 6.524005 24 C 4.936286 5.562901 7.038273 5.324732 3.581450 25 C 5.633831 3.474093 4.212565 6.559070 6.141863 26 C 6.165711 6.698612 8.332497 6.599402 4.727044 27 C 5.215539 5.816021 7.051641 5.367705 4.118245 28 C 7.356616 7.826938 9.435593 7.673228 5.973989 29 C 6.577371 7.083512 8.321123 6.638641 5.503260 30 C 7.538480 7.999913 9.435712 7.695070 6.303414 31 C 8.912701 9.322258 10.734635 9.000541 7.713822 32 H 1.094531 2.815113 2.630512 2.150943 2.107975 33 H 2.798832 1.093118 3.463090 4.145842 2.576848 34 H 2.761172 1.090008 2.830951 4.230278 3.117438 35 H 2.163897 4.179270 3.540153 1.090954 2.740809 36 H 2.170764 4.235729 2.695506 1.093017 3.440377 37 H 2.163294 4.699146 4.010155 1.093053 2.718418 38 H 3.219271 2.408031 2.730374 3.777587 3.744104 39 H 3.755452 3.871290 2.129579 3.635159 4.939256 40 H 5.147128 5.084286 3.426229 5.617553 6.463719 41 H 5.624484 5.711050 3.426294 5.385688 7.023695 42 H 5.083337 2.871190 3.913465 6.384676 5.611336 43 H 4.945814 5.447160 7.187808 5.796482 3.496793 44 H 6.481517 4.457035 5.010479 7.274242 6.979247 45 H 6.352340 6.872834 8.600103 6.907090 4.857338 46 H 4.561483 5.217773 6.205428 4.606067 3.709334 47 H 8.296598 8.728863 10.419835 8.648812 6.871225 48 H 7.040893 7.517505 8.570979 6.967558 6.134385 16 17 18 19 20 16 C 0.000000 17 C 2.370856 0.000000 18 C 6.636993 6.811253 0.000000 19 C 1.384546 2.782542 7.995538 0.000000 20 C 2.757704 1.391020 8.145828 2.424361 0.000000 21 C 3.735231 4.288563 6.818521 4.493149 4.969644 22 C 6.653283 7.288146 1.372827 8.005665 8.554015 23 C 2.367678 2.385515 8.642276 1.386600 1.385732 24 C 7.910918 7.790777 1.469589 9.261249 9.159032 25 C 4.870720 4.321227 7.246574 5.537284 5.046725 26 C 9.122805 9.148354 2.509620 10.487619 10.513419 27 C 8.110139 7.570772 2.480065 9.410348 8.941456 28 C 10.317866 10.141910 3.778287 11.674971 11.519706 29 C 9.430620 8.738622 3.759486 10.713562 10.098641 30 C 10.461357 9.963845 4.270415 11.783144 11.337048 31 C 11.806483 11.181096 5.699049 13.113659 12.544348 32 H 2.736998 3.849723 4.306347 3.965722 4.815751 33 H 4.135126 4.488057 3.618490 5.466308 5.743760 34 H 2.891668 4.126799 4.774722 4.169121 5.121041 35 H 4.555134 3.837721 4.085030 5.573997 4.988974 36 H 3.359300 2.996306 5.340688 4.139932 3.838555 37 H 4.536421 4.625521 4.294440 5.497085 5.570031 38 H 4.016892 2.900637 4.921962 5.071869 4.219980 39 H 3.351136 1.084189 6.601973 3.866660 2.148838 40 H 2.152532 3.865901 8.647603 1.083411 3.410461 41 H 3.841718 2.165505 8.914733 3.399917 1.084103 42 H 3.663975 4.781162 7.091231 4.349783 5.341703 43 H 7.571641 8.327353 2.219079 8.913402 9.580028 44 H 5.757370 4.870161 7.952173 6.318762 5.500713 45 H 9.245986 9.540171 2.743208 10.613651 10.879694 46 H 7.346804 6.610586 2.666409 8.601770 7.969459 47 H 11.249543 11.172196 4.654415 12.615602 12.548869 48 H 9.770517 8.821153 4.627360 10.998369 10.147535 21 22 23 24 25 21 C 0.000000 22 C 6.865881 0.000000 23 C 5.036914 8.843375 0.000000 24 C 7.812710 2.537616 9.795391 0.000000 25 C 2.088216 7.656096 5.590590 7.940795 0.000000 26 C 8.864087 3.026698 11.096785 1.402540 9.066116 27 C 7.967975 3.773344 9.752958 1.402116 7.741087 28 C 9.900996 4.409333 12.200239 2.423996 9.889813 29 C 9.104538 4.955159 10.986543 2.424546 8.685991 30 C 10.014457 5.215907 12.155543 2.801037 9.720878 31 C 11.240848 6.620907 13.425452 4.229690 10.797360 32 H 4.930647 4.212278 4.836415 5.685565 6.023533 33 H 3.203891 3.815163 6.126631 4.643169 3.869640 34 H 2.645181 4.590310 5.110989 6.038627 4.133840 35 H 6.389937 4.861698 5.728538 4.885343 6.511418 36 H 6.129495 5.779451 4.316733 6.388113 6.559456 37 H 6.991226 4.636404 5.931706 5.351506 7.578767 38 H 3.678018 5.655789 5.121198 5.612014 3.142477 39 H 4.679368 7.269906 3.372959 7.412090 4.270371 40 H 5.001710 8.507093 2.161894 9.977174 6.283266 41 H 5.757588 9.426653 2.144184 9.831589 5.515898 42 H 1.081217 6.932288 5.131883 8.201082 3.147991 43 H 7.601016 1.080657 9.814681 2.947084 8.460349 44 H 3.133813 8.476354 6.177998 8.505751 1.081397 45 H 9.022149 2.730461 11.341109 2.164084 9.451060 46 H 7.355568 4.036335 8.846510 2.145796 7.021576 47 H 10.758537 5.070316 13.191253 3.407445 10.807762 48 H 9.426673 5.896990 11.139235 3.408205 8.780922 26 27 28 29 30 26 C 0.000000 27 C 2.413860 0.000000 28 C 1.384466 2.788027 0.000000 29 C 2.788506 1.385362 2.426174 0.000000 30 C 2.411067 2.410667 1.402172 1.401065 0.000000 31 C 3.716666 3.717457 2.451658 2.452103 1.428654 32 H 6.805107 6.137198 8.072282 7.515736 8.388024 33 H 5.725113 4.949648 6.825841 6.187673 7.029803 34 H 7.066771 6.497001 8.286258 7.804659 8.617167 35 H 6.220798 4.673796 7.160085 5.859469 7.009814 36 H 7.680599 6.354192 8.738242 7.593109 8.704810 37 H 6.508025 5.543375 7.604309 6.793177 7.733322 38 H 6.936891 5.264880 7.791066 6.341037 7.535898 39 H 8.799220 7.012756 9.684812 8.088113 9.372988 40 H 11.144723 10.234704 12.381031 11.565343 12.578994 41 H 11.211206 9.483517 12.144550 10.562695 11.854091 42 H 9.184010 8.517665 10.301472 9.710276 10.545742 43 H 2.919849 4.319029 4.254937 5.319085 5.296921 44 H 9.630313 8.155892 10.342360 8.979314 10.047485 45 H 1.085000 3.403545 2.130679 3.873407 3.387977 46 H 3.392132 1.084222 3.872164 2.147905 3.397582 47 H 2.146868 3.872751 1.084737 3.408508 2.158272 48 H 3.873348 2.148166 3.408664 1.084853 2.157164 31 32 33 34 35 31 C 0.000000 32 H 9.788095 0.000000 33 H 8.347034 3.260315 0.000000 34 H 9.978759 2.602540 1.779944 0.000000 35 H 8.251255 3.058837 4.252330 4.736964 0.000000 36 H 9.983269 2.498885 4.712973 4.525338 1.776462 37 H 9.041796 2.476396 4.853927 4.871590 1.774425 38 H 8.703212 4.031732 2.589605 3.459959 3.478016 39 H 10.521500 4.307842 4.524390 4.585311 3.528553 40 H 13.936258 4.492565 6.144290 4.648949 6.446331 41 H 12.998333 5.794707 6.597444 6.121978 5.549148 42 H 11.818502 4.890076 3.588746 2.544846 6.822553 43 H 6.631240 5.145735 4.653744 5.370341 5.918942 44 H 11.027039 6.955404 4.763371 5.185997 7.107319 45 H 4.580357 6.836984 5.918722 7.078783 6.688535 46 H 4.597047 5.568719 4.471219 5.996504 3.812229 47 H 2.673481 8.950504 7.709796 9.122640 8.181002 48 H 2.674365 8.045137 6.685187 8.334221 6.074629 36 37 38 39 40 36 H 0.000000 37 H 1.772871 0.000000 38 H 3.978943 4.812908 0.000000 39 H 3.147492 4.692106 2.415511 0.000000 40 H 4.946192 6.145097 6.049699 4.949979 0.000000 41 H 4.506455 6.274772 4.770372 2.500447 4.298461 42 H 6.393237 7.164372 4.507814 5.347008 4.637695 43 H 6.816167 5.598919 6.648988 8.330363 9.346828 44 H 7.242880 8.325261 3.666533 4.654028 7.099385 45 H 7.993576 6.723998 7.457421 9.303161 11.181750 46 H 5.520133 4.927126 4.362478 5.996345 9.478555 47 H 9.725402 8.520082 8.818489 10.741686 13.283728 48 H 7.837114 7.203673 6.434365 8.064639 11.908024 41 42 43 44 45 41 H 0.000000 42 H 6.219114 0.000000 43 H 10.471820 7.595204 0.000000 44 H 5.779886 4.165033 9.282704 0.000000 45 H 11.649230 9.219366 2.258047 10.097885 0.000000 46 H 8.464917 7.969302 4.789075 7.411285 4.295681 47 H 13.195462 11.111704 4.704863 11.267419 2.454049 48 H 10.507029 10.121806 6.340905 8.955333 4.958223 46 47 48 46 H 0.000000 47 H 4.956897 0.000000 48 H 2.481542 4.303765 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757716 0.0625733 0.0596929 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5170659512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000022 -0.000089 0.000003 Rot= 1.000000 -0.000033 -0.000004 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2293 2160. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760531 A.U. after 7 cycles NFock= 7 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 -0.000016477 0.000003471 -0.000031182 2 9 -0.000002178 0.000000701 -0.000006272 3 9 -0.000008627 -0.000000517 0.000000549 4 8 0.000014216 -0.000002907 -0.000010125 5 7 -0.000001853 0.000007158 0.000030723 6 7 0.000014825 0.000006037 0.000005370 7 7 0.000008465 0.000005280 -0.000009477 8 7 0.000007099 -0.000015625 -0.000013146 9 7 -0.000013316 0.000001624 0.000005249 10 6 -0.000002923 -0.000024066 0.000024200 11 6 -0.000002685 0.000009129 -0.000006194 12 6 -0.000005729 -0.000002489 -0.000013348 13 6 -0.000005972 0.000008427 -0.000042917 14 6 -0.000000796 -0.000008094 -0.000010710 15 6 0.000002488 -0.000009081 0.000034002 16 6 -0.000008812 -0.000009004 0.000031365 17 6 0.000009781 0.000005184 0.000012856 18 6 -0.000023457 -0.000000124 -0.000011879 19 6 0.000003287 0.000001085 0.000002902 20 6 -0.000021157 -0.000004348 0.000005756 21 6 0.000005693 -0.000016681 -0.000003202 22 6 0.000016154 -0.000006587 0.000009225 23 6 0.000021183 0.000009205 -0.000012026 24 6 0.000008492 -0.000000715 -0.000000041 25 6 -0.000013457 0.000012501 0.000018305 26 6 0.000011456 0.000005474 -0.000006972 27 6 -0.000003393 0.000001625 -0.000012970 28 6 -0.000018964 -0.000007114 0.000007348 29 6 0.000002387 -0.000001870 0.000012098 30 6 0.000001289 0.000007205 -0.000009729 31 6 0.000014195 -0.000000810 -0.000008539 32 1 0.000008550 -0.000002741 0.000000053 33 1 0.000000329 0.000000016 -0.000001664 34 1 -0.000001612 -0.000002162 0.000004432 35 1 -0.000000974 0.000003645 0.000000018 36 1 -0.000000559 0.000003045 -0.000001673 37 1 -0.000002045 0.000001026 -0.000003801 38 1 -0.000002865 0.000012089 0.000001594 39 1 0.000002642 0.000000984 0.000002147 40 1 0.000000410 -0.000002343 0.000000907 41 1 -0.000000081 0.000003191 0.000000226 42 1 -0.000001589 0.000009896 0.000008501 43 1 0.000003546 -0.000003769 -0.000003640 44 1 -0.000000195 0.000001020 0.000003887 45 1 0.000000492 -0.000002685 0.000002343 46 1 0.000001867 0.000001955 -0.000000466 47 1 0.000003237 -0.000000896 0.000000778 48 1 -0.000002368 0.000003652 -0.000004860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042917 RMS 0.000010404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026128 RMS 0.000004885 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= -3.00D-08 DEPred=-2.81D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00302 0.00374 0.00482 0.00734 Eigenvalues --- 0.00812 0.00995 0.01292 0.01516 0.01729 Eigenvalues --- 0.01752 0.01800 0.01983 0.02009 0.02062 Eigenvalues --- 0.02073 0.02136 0.02143 0.02175 0.02178 Eigenvalues --- 0.02181 0.02182 0.02200 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02287 Eigenvalues --- 0.02420 0.02508 0.02557 0.02648 0.02877 Eigenvalues --- 0.03870 0.04636 0.04913 0.04958 0.05511 Eigenvalues --- 0.05627 0.05707 0.05870 0.06061 0.06134 Eigenvalues --- 0.06796 0.08117 0.08521 0.09379 0.12786 Eigenvalues --- 0.14625 0.15934 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16035 0.16086 0.16256 0.16618 0.17118 Eigenvalues --- 0.17858 0.18998 0.20476 0.21986 0.22352 Eigenvalues --- 0.22699 0.23364 0.23646 0.24106 0.24138 Eigenvalues --- 0.24389 0.24679 0.24796 0.24996 0.25005 Eigenvalues --- 0.25107 0.25372 0.25815 0.25878 0.26712 Eigenvalues --- 0.27196 0.27838 0.29064 0.29661 0.31231 Eigenvalues --- 0.31835 0.33240 0.33579 0.34436 0.34472 Eigenvalues --- 0.34502 0.34630 0.34782 0.34889 0.35146 Eigenvalues --- 0.35388 0.35405 0.35443 0.35485 0.35510 Eigenvalues --- 0.35561 0.35630 0.35857 0.35943 0.36182 Eigenvalues --- 0.36357 0.41218 0.41689 0.42373 0.42898 Eigenvalues --- 0.42987 0.43681 0.45389 0.45681 0.46515 Eigenvalues --- 0.46752 0.47226 0.47583 0.47641 0.47758 Eigenvalues --- 0.48326 0.48708 0.49489 0.51398 0.52563 Eigenvalues --- 0.53351 0.55551 0.56884 0.59496 0.61603 Eigenvalues --- 0.63699 0.65661 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.00842446D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51970 -0.26461 -0.25508 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065510 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30292 -0.00003 0.00003 -0.00007 -0.00004 3.30288 R2 3.23367 0.00001 -0.00001 0.00002 0.00000 3.23367 R3 2.55307 -0.00001 0.00002 -0.00002 -0.00000 2.55307 R4 2.52973 0.00001 0.00000 0.00002 0.00002 2.52976 R5 2.65249 0.00002 -0.00002 0.00004 0.00001 2.65250 R6 1.84523 0.00001 -0.00001 0.00001 0.00000 1.84523 R7 2.54987 0.00002 -0.00001 0.00002 0.00002 2.54989 R8 2.73585 0.00000 0.00000 -0.00000 0.00000 2.73585 R9 2.53466 -0.00001 -0.00000 -0.00001 -0.00001 2.53464 R10 2.45246 0.00000 -0.00002 0.00002 -0.00001 2.45245 R11 2.60064 -0.00001 0.00002 -0.00003 -0.00001 2.60063 R12 2.49987 0.00001 -0.00001 0.00001 0.00000 2.49987 R13 2.49995 -0.00000 -0.00001 0.00001 -0.00000 2.49995 R14 2.55566 -0.00002 0.00001 -0.00002 -0.00001 2.55565 R15 2.19678 -0.00001 -0.00000 -0.00000 -0.00001 2.19677 R16 2.94811 -0.00000 -0.00001 -0.00002 -0.00003 2.94808 R17 2.92105 0.00000 -0.00001 -0.00001 -0.00002 2.92103 R18 2.89769 0.00001 -0.00001 0.00001 0.00000 2.89769 R19 2.89044 0.00001 -0.00000 0.00001 0.00001 2.89045 R20 2.84300 0.00000 -0.00001 0.00001 -0.00000 2.84300 R21 2.06836 -0.00000 0.00001 -0.00000 0.00000 2.06837 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05982 0.00000 0.00000 0.00001 0.00001 2.05983 R24 2.63603 0.00002 -0.00002 0.00003 0.00001 2.63604 R25 2.63853 -0.00001 0.00001 -0.00002 -0.00001 2.63851 R26 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00001 -0.00000 0.00001 2.06551 R28 2.06557 -0.00000 0.00001 -0.00000 0.00000 2.06557 R29 2.61641 -0.00001 0.00002 -0.00001 0.00001 2.61642 R30 2.62865 0.00001 -0.00001 0.00002 0.00001 2.62865 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59427 0.00000 -0.00001 0.00001 0.00001 2.59427 R33 2.77712 0.00001 -0.00001 0.00001 0.00000 2.77712 R34 2.62029 0.00001 -0.00002 0.00001 -0.00001 2.62028 R35 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61865 -0.00001 0.00001 -0.00002 -0.00001 2.61865 R37 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04865 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04321 R39 2.04215 0.00000 -0.00000 -0.00000 -0.00000 2.04214 R40 2.65042 0.00000 -0.00001 0.00001 0.00000 2.65042 R41 2.64962 0.00001 -0.00001 0.00000 -0.00001 2.64961 R42 2.04354 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61626 -0.00001 0.00000 -0.00001 -0.00001 2.61625 R44 2.05035 0.00000 0.00001 0.00000 0.00001 2.05036 R45 2.61796 -0.00000 0.00000 0.00000 0.00000 2.61796 R46 2.04888 -0.00000 0.00000 -0.00000 0.00000 2.04888 R47 2.64972 0.00001 -0.00001 0.00001 -0.00000 2.64972 R48 2.04986 0.00000 -0.00000 0.00001 0.00000 2.04986 R49 2.64763 -0.00000 -0.00001 -0.00000 -0.00001 2.64762 R50 2.05008 0.00000 -0.00000 0.00001 0.00000 2.05008 R51 2.69977 0.00000 0.00002 -0.00000 0.00001 2.69978 A1 1.56315 0.00000 -0.00001 0.00001 0.00000 1.56315 A2 1.87040 -0.00000 0.00005 -0.00001 0.00005 1.87045 A3 2.09736 -0.00000 -0.00003 -0.00001 -0.00004 2.09731 A4 1.91064 -0.00000 0.00001 -0.00001 -0.00000 1.91064 A5 2.27442 0.00000 0.00003 0.00001 0.00004 2.27446 A6 1.95632 0.00000 0.00002 -0.00002 0.00001 1.95633 A7 1.79307 -0.00000 0.00000 0.00000 0.00000 1.79307 A8 1.79099 0.00001 0.00000 0.00001 0.00002 1.79101 A9 1.87368 -0.00001 0.00002 0.00000 0.00002 1.87370 A10 1.90501 -0.00000 0.00003 -0.00004 -0.00001 1.90500 A11 1.93204 0.00000 -0.00001 -0.00001 -0.00002 1.93202 A12 1.91951 0.00001 -0.00001 0.00004 0.00003 1.91954 A13 1.90778 0.00000 -0.00002 0.00005 0.00002 1.90780 A14 1.92518 -0.00001 -0.00001 -0.00003 -0.00004 1.92513 A15 1.94081 -0.00001 -0.00000 -0.00002 -0.00002 1.94079 A16 1.96882 0.00000 0.00002 0.00001 0.00003 1.96885 A17 1.85550 0.00001 0.00000 0.00003 0.00003 1.85554 A18 1.91967 0.00001 0.00000 0.00003 0.00003 1.91969 A19 1.90207 0.00000 -0.00001 -0.00001 -0.00002 1.90205 A20 1.87364 -0.00001 -0.00001 -0.00004 -0.00005 1.87359 A21 1.94439 0.00000 0.00002 -0.00003 -0.00001 1.94438 A22 1.89379 -0.00000 -0.00002 -0.00000 -0.00003 1.89376 A23 1.87780 -0.00000 0.00001 0.00001 0.00002 1.87782 A24 1.89499 -0.00000 0.00002 -0.00000 0.00001 1.89500 A25 1.94544 -0.00000 -0.00002 0.00002 -0.00000 1.94544 A26 1.90656 0.00000 -0.00001 0.00001 0.00001 1.90656 A27 2.14768 -0.00001 0.00002 -0.00004 -0.00002 2.14766 A28 2.10576 0.00001 -0.00001 0.00002 0.00001 2.10577 A29 2.02974 0.00001 -0.00001 0.00002 0.00001 2.02975 A30 1.92346 -0.00000 -0.00001 -0.00001 -0.00001 1.92345 A31 1.93083 -0.00000 0.00002 -0.00002 -0.00000 1.93083 A32 1.92047 0.00000 0.00001 0.00001 0.00002 1.92049 A33 1.89998 0.00000 -0.00001 0.00000 -0.00001 1.89997 A34 1.89673 0.00000 -0.00001 0.00002 0.00000 1.89673 A35 1.89167 0.00000 -0.00000 0.00000 0.00000 1.89167 A36 1.98246 0.00000 -0.00001 0.00002 0.00000 1.98246 A37 2.10983 -0.00000 -0.00003 -0.00001 -0.00004 2.10979 A38 2.19062 -0.00000 0.00004 -0.00000 0.00004 2.19066 A39 2.08239 0.00000 -0.00000 0.00001 0.00001 2.08240 A40 2.04261 0.00000 -0.00001 0.00001 0.00000 2.04261 A41 2.15819 -0.00001 0.00001 -0.00002 -0.00001 2.15818 A42 2.13386 -0.00000 -0.00000 -0.00001 -0.00001 2.13385 A43 2.05529 -0.00000 -0.00001 -0.00000 -0.00001 2.05528 A44 2.09400 0.00000 0.00001 0.00001 0.00002 2.09402 A45 2.00056 0.00000 -0.00002 0.00001 -0.00001 2.00055 A46 2.07630 0.00000 -0.00001 -0.00000 -0.00001 2.07629 A47 2.20632 -0.00000 0.00004 -0.00001 0.00003 2.20634 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00001 2.04880 A49 2.11088 -0.00000 -0.00002 -0.00000 -0.00002 2.11086 A50 2.12350 0.00000 0.00002 0.00000 0.00003 2.12353 A51 2.06703 -0.00000 0.00001 -0.00001 -0.00000 2.06702 A52 2.12187 0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09429 0.00000 -0.00001 0.00001 0.00001 2.09429 A54 1.92739 -0.00000 -0.00001 -0.00000 -0.00001 1.92739 A55 2.14385 0.00001 -0.00001 0.00005 0.00004 2.14389 A56 2.21191 -0.00001 0.00002 -0.00005 -0.00003 2.21188 A57 1.92226 -0.00001 0.00002 -0.00003 -0.00000 1.92226 A58 2.10745 0.00001 -0.00002 0.00002 -0.00000 2.10745 A59 2.25346 0.00000 0.00000 0.00000 0.00001 2.25347 A60 2.06918 -0.00001 0.00001 -0.00002 -0.00001 2.06917 A61 2.08526 -0.00000 -0.00001 -0.00000 -0.00001 2.08525 A62 2.12874 0.00001 -0.00001 0.00002 0.00001 2.12876 A63 2.12556 -0.00000 0.00003 -0.00001 0.00002 2.12558 A64 2.08449 0.00000 -0.00001 0.00000 -0.00000 2.08449 A65 2.07314 0.00000 -0.00002 0.00000 -0.00002 2.07312 A66 2.00265 -0.00000 -0.00001 -0.00001 -0.00001 2.00263 A67 2.12285 0.00000 0.00002 -0.00000 0.00002 2.12287 A68 2.15768 0.00000 -0.00002 0.00001 -0.00001 2.15767 A69 2.10936 0.00000 0.00001 0.00000 0.00001 2.10937 A70 2.10092 0.00000 0.00002 -0.00000 0.00002 2.10094 A71 2.07288 -0.00000 -0.00003 -0.00000 -0.00003 2.07285 A72 2.10957 -0.00000 0.00001 -0.00001 0.00001 2.10957 A73 2.07279 0.00000 -0.00001 0.00001 0.00001 2.07280 A74 2.10082 0.00000 -0.00001 -0.00000 -0.00001 2.10081 A75 2.09117 0.00000 0.00001 0.00000 0.00002 2.09119 A76 2.09973 -0.00000 -0.00001 -0.00000 -0.00001 2.09972 A77 2.09228 -0.00000 -0.00000 0.00000 -0.00000 2.09227 A78 2.09086 0.00000 0.00000 0.00001 0.00001 2.09088 A79 2.10039 -0.00000 0.00000 -0.00002 -0.00001 2.10037 A80 2.09193 0.00000 -0.00001 0.00001 0.00000 2.09193 A81 2.09226 -0.00000 -0.00002 -0.00001 -0.00002 2.09223 A82 2.09447 0.00000 0.00001 0.00001 0.00002 2.09449 A83 2.09645 0.00000 0.00001 -0.00000 0.00001 2.09646 A84 3.14105 0.00000 0.00002 0.00001 0.00003 3.14108 A85 3.14136 -0.00001 0.00004 -0.00008 -0.00004 3.14132 D1 0.00660 -0.00000 0.00002 -0.00009 -0.00007 0.00653 D2 3.12416 -0.00000 0.00002 -0.00007 -0.00004 3.12412 D3 -0.00447 0.00000 -0.00001 0.00011 0.00010 -0.00437 D4 3.13311 0.00000 0.00011 0.00004 0.00015 3.13325 D5 -2.80516 0.00000 0.00040 -0.00003 0.00038 -2.80478 D6 -0.72518 0.00000 0.00041 0.00000 0.00041 -0.72476 D7 1.39701 -0.00000 0.00042 -0.00007 0.00035 1.39735 D8 3.10429 -0.00000 0.00010 -0.00023 -0.00013 3.10415 D9 0.00072 -0.00000 0.00002 -0.00002 -0.00001 0.00071 D10 -0.98845 0.00000 -0.00021 0.00003 -0.00018 -0.98864 D11 1.09674 0.00000 -0.00020 0.00001 -0.00019 1.09655 D12 -3.12567 0.00000 -0.00021 0.00002 -0.00019 -3.12585 D13 2.10612 -0.00000 -0.00011 -0.00023 -0.00034 2.10578 D14 -2.09187 -0.00000 -0.00010 -0.00025 -0.00035 -2.09222 D15 -0.03110 -0.00000 -0.00011 -0.00023 -0.00034 -0.03144 D16 -0.00597 0.00000 -0.00004 0.00010 0.00006 -0.00592 D17 -3.14049 0.00000 -0.00003 0.00006 0.00003 -3.14046 D18 -3.10445 0.00001 -0.00013 0.00033 0.00020 -3.10425 D19 0.04422 0.00001 -0.00012 0.00030 0.00017 0.04440 D20 -0.00673 0.00000 -0.00002 0.00004 0.00002 -0.00671 D21 -3.12299 0.00000 -0.00002 0.00002 -0.00001 -3.12300 D22 0.00322 0.00000 0.00001 0.00005 0.00006 0.00328 D23 -3.13437 -0.00000 -0.00005 0.00000 -0.00005 -3.13443 D24 0.00479 -0.00000 0.00001 -0.00006 -0.00005 0.00475 D25 3.14134 0.00000 -0.00001 0.00003 0.00001 3.14136 D26 0.00825 -0.00000 0.00005 -0.00013 -0.00008 0.00817 D27 -3.14077 -0.00000 0.00004 -0.00009 -0.00005 -3.14082 D28 -0.00824 0.00000 -0.00004 0.00012 0.00008 -0.00816 D29 3.13850 0.00000 -0.00001 0.00003 0.00002 3.13852 D30 -0.91733 -0.00000 0.00009 0.00007 0.00016 -0.91717 D31 1.24886 0.00000 0.00010 0.00010 0.00020 1.24905 D32 -2.98537 -0.00000 0.00010 0.00007 0.00017 -2.98519 D33 -2.98797 -0.00000 0.00005 0.00009 0.00014 -2.98783 D34 -0.82179 0.00000 0.00006 0.00012 0.00018 -0.82161 D35 1.22717 -0.00000 0.00006 0.00009 0.00015 1.22733 D36 1.17919 0.00000 0.00008 0.00008 0.00016 1.17935 D37 -2.93781 0.00001 0.00009 0.00011 0.00020 -2.93761 D38 -0.88885 0.00000 0.00009 0.00008 0.00017 -0.88868 D39 1.16904 0.00000 -0.00018 0.00011 -0.00007 1.16897 D40 -0.91544 0.00000 -0.00017 0.00014 -0.00004 -0.91548 D41 -3.01636 0.00000 -0.00017 0.00011 -0.00005 -3.01641 D42 -3.06286 -0.00000 -0.00015 0.00011 -0.00004 -3.06290 D43 1.13585 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0.00000 -0.00013 0.00012 -0.00000 1.06336 D62 -1.02639 0.00000 -0.00014 0.00013 -0.00001 -1.02641 D63 1.92611 0.00000 0.00025 0.00004 0.00030 1.92641 D64 -1.24254 0.00000 0.00026 0.00007 0.00033 -1.24221 D65 -2.17931 -0.00000 0.00026 0.00005 0.00031 -2.17900 D66 0.93523 -0.00000 0.00027 0.00007 0.00034 0.93557 D67 -0.11213 -0.00000 0.00025 0.00003 0.00028 -0.11185 D68 3.00241 0.00000 0.00025 0.00005 0.00030 3.00272 D69 -0.00036 -0.00000 0.00001 -0.00006 -0.00005 -0.00041 D70 -3.14124 -0.00000 0.00000 -0.00006 -0.00005 -3.14129 D71 3.13613 0.00000 0.00002 0.00000 0.00003 3.13616 D72 -0.00475 0.00000 0.00001 0.00001 0.00002 -0.00473 D73 3.14046 0.00000 -0.00001 0.00006 0.00005 3.14051 D74 0.00737 0.00000 -0.00002 0.00008 0.00006 0.00743 D75 0.00384 -0.00000 -0.00002 -0.00000 -0.00002 0.00381 D76 -3.12925 0.00000 -0.00003 0.00002 -0.00002 -3.12927 D77 -3.13874 -0.00000 -0.00001 -0.00001 -0.00002 -3.13875 D78 0.00296 -0.00000 -0.00000 -0.00001 -0.00001 0.00295 D79 0.00216 -0.00000 0.00000 -0.00001 -0.00001 0.00215 D80 -3.13933 -0.00000 0.00001 -0.00002 -0.00001 -3.13934 D81 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00046 D82 -3.14097 0.00000 -0.00000 0.00001 0.00000 -3.14097 D83 3.13244 -0.00000 0.00003 -0.00002 0.00001 3.13244 D84 -0.00807 -0.00000 0.00001 -0.00001 -0.00000 -0.00807 D85 0.00179 -0.00000 -0.00000 -0.00011 -0.00011 0.00168 D86 -3.13535 -0.00000 -0.00013 -0.00004 -0.00017 -3.13552 D87 3.13904 -0.00000 0.00007 -0.00006 0.00001 3.13905 D88 0.00190 -0.00000 -0.00006 0.00001 -0.00004 0.00185 D89 -3.04623 -0.00000 -0.00109 -0.00005 -0.00114 -3.04736 D90 0.09590 -0.00000 -0.00107 -0.00006 -0.00113 0.09477 D91 0.09988 -0.00000 -0.00117 -0.00010 -0.00127 0.09862 D92 -3.04118 -0.00000 -0.00115 -0.00011 -0.00126 -3.04244 D93 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D94 0.00156 0.00000 -0.00001 0.00001 0.00000 0.00156 D95 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00010 D96 -3.14014 0.00000 -0.00001 0.00001 -0.00000 -3.14014 D97 3.14080 -0.00000 -0.00001 0.00001 -0.00000 3.14080 D98 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D99 -0.00187 -0.00000 0.00001 0.00000 0.00001 -0.00186 D100 3.13816 0.00000 0.00002 -0.00001 0.00001 3.13816 D101 -3.13664 -0.00000 -0.00005 -0.00001 -0.00006 -3.13670 D102 0.01229 -0.00000 -0.00013 -0.00000 -0.00013 0.01215 D103 0.00443 -0.00000 -0.00007 0.00001 -0.00007 0.00436 D104 -3.12983 -0.00000 -0.00015 0.00001 -0.00014 -3.12997 D105 3.13753 0.00000 0.00004 0.00001 0.00005 3.13758 D106 -0.00208 0.00000 0.00004 0.00001 0.00004 -0.00203 D107 -0.00355 0.00000 0.00006 -0.00000 0.00005 -0.00349 D108 3.14003 0.00000 0.00005 -0.00000 0.00005 3.14008 D109 -0.00230 0.00000 0.00004 -0.00000 0.00004 -0.00226 D110 -3.14037 -0.00000 -0.00001 -0.00000 -0.00001 -3.14038 D111 3.13208 0.00000 0.00011 -0.00000 0.00011 3.13219 D112 -0.00600 0.00000 0.00007 -0.00001 0.00006 -0.00593 D113 0.00055 -0.00000 -0.00001 -0.00000 -0.00001 0.00054 D114 -3.13982 -0.00000 -0.00002 -0.00000 -0.00002 -3.13984 D115 3.14013 0.00000 -0.00001 0.00000 -0.00001 3.14012 D116 -0.00024 -0.00000 -0.00002 0.00000 -0.00001 -0.00026 D117 -0.00078 0.00000 0.00001 -0.00000 0.00001 -0.00077 D118 -3.14097 0.00000 -0.00001 0.00000 -0.00001 -3.14098 D119 3.13731 0.00000 0.00005 0.00000 0.00005 3.13737 D120 -0.00288 0.00000 0.00003 0.00000 0.00003 -0.00285 D121 0.00164 -0.00000 -0.00003 0.00000 -0.00002 0.00162 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14116 -0.00000 -0.00002 0.00000 -0.00001 -3.14118 D124 -0.00097 -0.00000 0.00001 0.00000 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003867 0.000006 NO RMS Displacement 0.000655 0.000004 NO Predicted change in Energy=-1.957575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747894 -1.706285 2.571687 2 9 0 -3.564713 -1.105397 1.741221 3 9 0 -7.000061 -1.094390 -1.430293 4 8 0 -0.861849 0.275059 -1.258504 5 7 0 -2.122276 2.034258 0.720732 6 7 0 1.547055 -1.025443 0.236712 7 7 0 -1.818588 2.732973 -0.392956 8 7 0 -3.500059 3.734156 0.723655 9 7 0 8.639987 0.951934 -1.672393 10 6 0 -1.551647 -0.214145 -0.138203 11 6 0 -0.886500 -1.566859 0.263698 12 6 0 -1.423640 0.801955 1.019583 13 6 0 -3.028342 -0.455185 -0.473713 14 6 0 -0.803039 -2.518587 -0.930789 15 6 0 0.476546 -1.387640 0.874726 16 6 0 -3.962271 -0.885434 0.468885 17 6 0 -3.505772 -0.253918 -1.770263 18 6 0 2.647515 -0.971100 1.061302 19 6 0 -5.297989 -1.107263 0.179696 20 6 0 -4.837803 -0.463521 -2.111887 21 6 0 -3.126758 2.641692 1.369624 22 6 0 2.399749 -1.308325 2.368801 23 6 0 -5.713287 -0.887097 -1.124794 24 6 0 3.942052 -0.567511 0.494743 25 6 0 -2.674617 3.740520 -0.347592 26 6 0 5.121999 -0.598639 1.252287 27 6 0 4.006856 -0.137967 -0.838379 28 6 0 6.330463 -0.208603 0.700731 29 6 0 5.210596 0.253704 -1.401264 30 6 0 6.381709 0.221462 -0.632873 31 6 0 7.626714 0.624147 -1.206354 32 1 0 -1.531170 -2.011205 1.028525 33 1 0 -0.364860 1.030366 1.166964 34 1 0 -1.837792 0.404898 1.946381 35 1 0 -0.144806 -2.105474 -1.696457 36 1 0 -1.793120 -2.679146 -1.365133 37 1 0 -0.405458 -3.485599 -0.612064 38 1 0 -1.054211 1.230339 -1.320939 39 1 0 -2.797411 0.069345 -2.524712 40 1 0 -5.986421 -1.439721 0.947362 41 1 0 -5.196445 -0.304310 -3.122483 42 1 0 -3.541460 2.263341 2.293694 43 1 0 3.082552 -1.340100 3.205812 44 1 0 -2.694363 4.502903 -1.114274 45 1 0 5.103433 -0.936806 2.283080 46 1 0 3.094766 -0.115374 -1.424143 47 1 0 7.237811 -0.237317 1.294494 48 1 0 5.250630 0.586126 -2.433157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432756 0.000000 3 F 8.741915 4.675493 0.000000 4 O 4.602973 4.267257 6.291467 0.000000 5 N 5.065133 3.602702 6.181274 2.932718 0.000000 6 N 2.560139 5.329176 8.708436 3.119262 4.802087 7 N 5.923086 4.726177 6.524756 2.775944 1.349344 8 N 7.145538 4.945796 6.340691 4.780634 2.188137 9 N 9.346843 12.839006 15.775207 9.534902 11.078121 10 C 3.854592 2.894651 5.668293 1.403644 2.473602 11 C 2.831518 3.093355 6.361483 2.389637 3.834588 12 C 3.662766 2.956848 6.379224 2.404769 1.447748 13 C 5.009957 2.369895 4.134995 2.417197 2.906025 14 C 3.915682 4.094336 6.378160 2.813417 5.019593 15 C 1.747810 4.142735 7.829353 3.017704 4.299648 16 C 5.223144 1.351027 3.588692 3.734064 3.460291 17 C 6.249446 3.613726 3.609991 2.744456 3.654431 18 C 2.535808 6.250769 9.964887 4.387488 5.647926 19 C 6.529407 2.332940 2.342921 4.864008 4.499670 20 C 7.394615 4.108431 2.353281 4.133034 4.651529 21 C 5.946662 3.790853 6.066327 4.199741 1.341276 22 C 1.711187 6.000821 10.140775 5.128593 5.859838 23 C 7.488785 3.588603 1.338689 4.990484 4.983537 24 C 3.976575 7.628536 11.122644 5.182785 6.602753 25 C 7.064238 5.351479 6.577086 4.015633 2.087517 26 C 4.701116 8.715207 12.425231 6.547814 7.726204 27 C 4.970816 8.057228 11.064237 4.904221 6.686976 28 C 6.075245 9.990064 13.528812 7.470066 8.745263 29 C 6.288212 9.419577 12.284883 6.074161 7.838639 30 C 6.762048 10.311557 13.469934 7.270724 8.799787 31 C 8.186738 11.701606 14.729090 8.495898 10.037175 32 H 2.769198 2.337461 6.065897 3.302347 4.099990 33 H 3.271196 3.889771 7.435471 2.588510 2.072543 34 H 3.396155 2.303332 6.348135 3.352702 2.058631 35 H 4.378735 4.951116 6.934527 2.524458 5.185612 36 H 4.785578 3.907002 5.443155 3.099348 5.164819 37 H 3.825238 4.602630 7.062306 3.843009 5.932338 38 H 5.198450 4.597294 6.385097 0.976454 2.440383 39 H 6.457192 4.490763 4.496032 2.322068 3.853518 40 H 6.932567 2.570341 2.607674 5.836741 5.201107 41 H 8.350106 5.192293 2.596298 4.753820 5.448827 42 H 5.850963 3.413820 6.091335 4.873571 2.130909 43 H 2.446800 6.810745 11.100132 6.172289 6.682226 44 H 7.999341 6.353299 7.068847 4.610161 3.128696 45 H 4.432393 8.686702 12.661301 7.042445 7.967372 46 H 4.899537 7.439647 10.142191 3.979281 6.036467 47 H 6.775552 10.846551 14.521572 8.507927 9.648859 48 H 7.111838 9.899341 12.406019 6.232092 8.148855 6 7 8 9 10 6 N 0.000000 7 N 5.084262 0.000000 8 N 6.954441 2.253116 0.000000 9 N 7.606864 10.686011 12.683159 0.000000 10 C 3.225015 2.970128 4.486445 10.372217 0.000000 11 C 2.493201 4.448430 5.928153 10.042247 1.560058 12 C 3.574535 2.424888 3.605120 10.418532 1.545741 13 C 4.665207 3.410920 4.382555 11.813835 1.533393 14 C 3.019186 5.375824 7.007703 10.087876 2.549325 15 C 1.297782 4.884066 6.486062 8.865844 2.552780 16 C 5.515994 4.293136 4.649641 12.914252 2.574936 17 C 5.491290 3.696631 4.703657 12.205864 2.546331 18 C 1.376195 5.981730 7.748942 6.861549 4.432241 19 C 6.845771 5.213596 5.193051 14.210479 3.864427 20 C 6.826279 4.721012 5.239308 13.559037 3.841410 21 C 6.047801 2.196891 1.322916 12.270511 3.593094 22 C 2.313636 6.461715 7.933527 7.770495 4.805813 23 C 7.388194 5.367418 5.447120 14.480966 4.329604 24 C 2.451997 6.698221 8.598938 5.392197 5.541319 25 C 6.393617 1.322874 1.352392 11.728238 4.116343 26 C 3.740826 7.872624 9.663977 4.830556 6.827800 27 C 2.827376 6.509723 8.589939 4.832118 5.602947 28 C 4.874785 8.732471 10.591743 3.508912 7.926633 29 C 4.211973 7.521495 9.617918 3.510236 6.895081 30 C 5.068020 8.579634 10.574901 2.591140 7.960691 31 C 6.462649 9.711976 11.713333 1.162479 9.278254 32 H 3.327787 4.960891 6.081006 10.932867 2.142685 33 H 2.957556 2.728653 4.163709 9.442212 2.158873 34 H 4.052905 3.300424 3.916905 11.098587 2.193305 35 H 2.786755 5.283108 7.156531 9.301662 2.825683 36 H 4.056774 5.498801 6.957522 11.051193 2.764036 37 H 3.253474 6.380876 7.967782 10.130946 3.498671 38 H 3.779076 1.924405 4.053595 9.704561 1.932057 39 H 5.262928 3.549280 4.947367 11.503021 2.706976 40 H 7.578253 6.048029 5.744653 15.050413 4.727336 41 H 7.568290 5.299559 5.829212 13.968814 4.711539 42 H 6.398458 3.225978 2.151751 12.877783 4.001427 43 H 3.357426 7.318621 8.674096 7.741795 5.824604 44 H 7.097704 2.102365 2.148978 11.890684 4.950663 45 H 4.104059 8.279059 9.913110 5.632080 7.118634 46 H 2.445828 5.772128 7.932441 5.652455 4.822090 47 H 5.841639 9.679280 11.462997 3.490391 8.905489 48 H 4.841675 7.664542 9.820901 3.492896 7.223449 11 12 13 14 15 11 C 0.000000 12 C 2.543847 0.000000 13 C 2.523307 2.526935 0.000000 14 C 1.529560 3.900654 3.068960 0.000000 15 C 1.504450 2.902760 3.869366 2.485210 0.000000 16 C 3.157025 3.097612 1.394930 3.821914 4.485534 17 C 3.566707 3.637772 1.396242 3.624667 4.913263 18 C 3.671562 4.440695 5.902354 4.274280 2.218428 19 C 4.436161 4.400126 2.450194 4.840412 5.822966 20 C 4.740628 4.802504 2.440867 4.679488 6.165724 21 C 4.894254 2.531357 3.605305 6.109014 5.428097 22 C 3.911231 4.570774 6.186429 4.754985 2.436649 23 C 5.068319 5.084518 2.796317 5.177831 6.524006 24 C 4.936293 5.562512 7.038246 5.324916 3.581442 25 C 5.633765 3.474086 4.212478 6.558914 6.141817 26 C 6.165778 6.697851 8.332329 6.599856 4.727083 27 C 5.215481 5.815993 7.051781 5.367587 4.118192 28 C 7.356658 7.826175 9.435430 7.673640 5.974006 29 C 6.577319 7.083373 8.321236 6.638581 5.503215 30 C 7.538488 7.999442 9.435690 7.695274 6.303413 31 C 8.912709 9.321766 10.734614 9.000748 7.713824 32 H 1.094533 2.815229 2.630482 2.150935 2.107940 33 H 2.798852 1.093118 3.463065 4.145797 2.576842 34 H 2.761196 1.090014 2.830902 4.230318 3.117338 35 H 2.163891 4.179167 3.540245 1.090954 2.740866 36 H 2.170768 4.235735 2.695627 1.093020 3.440399 37 H 2.163313 4.699158 4.010245 1.093054 2.718439 38 H 3.219242 2.407912 2.730564 3.777533 3.744059 39 H 3.755526 3.871175 2.129567 3.635314 4.939411 40 H 5.147111 5.084220 3.426222 5.617726 6.463585 41 H 5.624578 5.710919 3.426283 5.385960 7.023825 42 H 5.083318 2.871266 3.913083 6.384597 5.611372 43 H 4.945788 5.447363 7.187836 5.796388 3.496782 44 H 6.481450 4.457029 5.010440 7.274071 6.979204 45 H 6.352493 6.871855 8.599862 6.907778 4.857447 46 H 4.561370 5.218169 6.205742 4.605618 3.709250 47 H 8.296665 8.727909 10.419592 8.649356 6.871255 48 H 7.040791 7.517571 8.571179 6.967300 6.134307 16 17 18 19 20 16 C 0.000000 17 C 2.370863 0.000000 18 C 6.636835 6.811391 0.000000 19 C 1.384551 2.782550 7.995424 0.000000 20 C 2.757708 1.391024 8.145965 2.424362 0.000000 21 C 3.734974 4.288018 6.818325 4.492754 4.968998 22 C 6.653106 7.288265 1.372831 8.005485 8.554088 23 C 2.367673 2.385512 8.642285 1.386593 1.385728 24 C 7.910756 7.790935 1.469591 9.261153 9.159212 25 C 4.870743 4.320919 7.246339 5.537248 5.046392 26 C 9.122497 9.148392 2.509636 10.487388 10.513495 27 C 8.110157 7.571092 2.480062 9.410428 8.941801 28 C 10.317569 10.141961 3.778296 11.674758 11.519807 29 C 9.430620 8.738931 3.759489 10.713638 10.098996 30 C 10.461215 9.964032 4.270438 11.783087 11.337289 31 C 11.806348 11.181289 5.699079 13.113614 12.544608 32 H 2.736934 3.849718 4.306310 3.965671 4.815738 33 H 4.135090 4.487986 3.618209 5.466253 5.743673 34 H 2.891602 4.126699 4.774381 4.169026 5.120914 35 H 4.555244 3.837942 4.085229 5.574197 4.989269 36 H 3.359501 2.996505 5.340810 4.140220 3.838845 37 H 4.536544 4.625704 4.294590 5.497293 5.570287 38 H 4.017062 2.900873 4.921807 5.072075 4.220228 39 H 3.351138 1.084189 6.602215 3.866668 2.148852 40 H 2.152523 3.865907 8.647395 1.083410 3.410469 41 H 3.841720 2.165505 8.914952 3.399916 1.084101 42 H 3.663577 4.780546 7.091108 4.349179 5.340920 43 H 7.571461 8.327492 2.219086 8.913196 9.580100 44 H 5.757445 4.869913 7.951950 6.318797 5.500449 45 H 9.245590 9.540143 2.743255 10.613334 10.879701 46 H 7.346994 6.611058 2.666409 8.602005 7.969933 47 H 11.249157 11.172179 4.654420 12.615303 12.548906 48 H 9.770613 8.821545 4.627353 10.998542 10.147977 21 22 23 24 25 21 C 0.000000 22 C 6.866096 0.000000 23 C 5.036329 8.843302 0.000000 24 C 7.812328 2.537637 9.795438 0.000000 25 C 2.088225 7.656293 5.590384 7.940337 0.000000 26 C 8.863155 3.026698 11.096718 1.402540 9.065051 27 C 7.968076 3.773399 9.753175 1.402113 7.741164 28 C 9.900032 4.409349 12.200197 2.423996 9.888681 29 C 9.104492 4.955218 10.986769 2.424549 8.685891 30 C 10.013913 5.215966 12.155650 2.801058 9.720196 31 C 11.240254 6.620978 13.425578 4.229718 10.796605 32 H 4.930690 4.212186 4.836373 5.685537 6.023579 33 H 3.203985 3.815357 6.126540 4.642691 3.869599 34 H 2.645247 4.590242 5.110854 6.038164 4.133880 35 H 6.389716 4.861741 5.728806 4.885601 6.511147 36 H 6.129340 5.779409 4.317049 6.388297 6.559309 37 H 6.991155 4.636298 5.931960 5.351738 7.578642 38 H 3.677839 5.655868 5.121425 5.611738 3.142313 39 H 4.678813 7.270139 3.372963 7.412358 4.269948 40 H 5.001391 8.506797 2.161904 9.976983 6.283299 41 H 5.756870 9.426792 2.144184 9.831873 5.515459 42 H 1.081218 6.932561 5.131097 8.200786 3.147994 43 H 7.601433 1.080655 9.814588 2.947122 8.460755 44 H 3.133820 8.476566 6.177873 8.505294 1.081398 45 H 9.020870 2.730436 11.340966 2.164102 9.449649 46 H 7.356215 4.036411 8.846862 2.145797 7.022297 47 H 10.757259 5.070309 13.191137 3.407442 10.806288 48 H 9.426936 5.897056 11.139554 3.408203 8.781191 26 27 28 29 30 26 C 0.000000 27 C 2.413845 0.000000 28 C 1.384459 2.788010 0.000000 29 C 2.788489 1.385365 2.426151 0.000000 30 C 2.411071 2.410674 1.402170 1.401060 0.000000 31 C 3.716681 3.717471 2.451675 2.452110 1.428661 32 H 6.805151 6.137107 8.072305 7.515657 8.388010 33 H 5.724209 4.949577 6.824937 6.187464 7.029220 34 H 7.065943 6.496884 8.285434 7.804445 8.616635 35 H 6.221325 4.673722 7.160568 5.859453 7.010082 36 H 7.681033 6.354115 8.738648 7.593086 8.705031 37 H 6.508696 5.543137 7.604917 6.793032 7.733587 38 H 6.936298 5.264934 7.790450 6.340984 7.535528 39 H 8.799374 7.013184 9.684979 8.088530 9.373284 40 H 11.144388 10.234697 12.380715 11.565333 12.578844 41 H 11.211402 9.483963 12.144782 10.563166 11.854461 42 H 9.183190 8.517819 10.300626 9.710296 10.545300 43 H 2.919824 4.319137 4.254956 5.319204 5.297020 44 H 9.629220 8.155988 10.341181 8.979223 10.046770 45 H 1.085005 3.403547 2.130661 3.873395 3.387973 46 H 3.392124 1.084223 3.872146 2.147901 3.397582 47 H 2.146857 3.872736 1.084739 3.408491 2.158270 48 H 3.873334 2.148162 3.408649 1.084855 2.157161 31 32 33 34 35 31 C 0.000000 32 H 9.788085 0.000000 33 H 8.346431 3.260460 0.000000 34 H 9.978211 2.602697 1.779952 0.000000 35 H 8.251519 3.058826 4.252187 4.736923 0.000000 36 H 9.983498 2.498872 4.712952 4.525423 1.776461 37 H 9.042067 2.476408 4.853918 4.871672 1.774427 38 H 8.702819 4.031759 2.589374 3.459875 3.477885 39 H 10.521799 4.307847 4.524305 4.585209 3.528762 40 H 13.936122 4.492487 6.144225 4.648847 6.446508 41 H 12.998730 5.794704 6.597342 6.121839 5.549486 42 H 11.818012 4.890160 3.588946 2.544980 6.822398 43 H 6.631357 5.145618 4.654101 5.370378 5.918942 44 H 11.026235 6.955445 4.763313 5.186037 7.107027 45 H 4.580358 6.837119 5.917576 7.077721 6.689283 46 H 4.597051 5.568576 4.471641 5.996770 3.811756 47 H 2.673501 8.950556 7.708689 9.121621 8.181615 48 H 2.674373 8.045009 6.685204 8.334202 6.074386 36 37 38 39 40 36 H 0.000000 37 H 1.772874 0.000000 38 H 3.978947 4.812843 0.000000 39 H 3.147607 4.692258 2.415724 0.000000 40 H 4.946472 6.145289 6.049885 4.949986 0.000000 41 H 4.506745 6.275058 4.770620 2.500462 4.298472 42 H 6.393113 7.164373 4.507669 5.346425 4.637145 43 H 6.816066 5.598709 6.649168 8.330630 9.346485 44 H 7.242721 8.325111 3.666400 4.653643 7.099491 45 H 7.994226 6.725034 7.456678 9.303254 11.181320 46 H 5.519768 4.926404 4.362981 5.996926 9.478707 47 H 9.725937 8.520907 8.817717 10.741790 13.283320 48 H 7.836905 7.203239 6.434520 8.065135 11.908118 41 42 43 44 45 41 H 0.000000 42 H 6.218262 0.000000 43 H 10.471961 7.595675 0.000000 44 H 5.779500 4.165029 9.283134 0.000000 45 H 11.649363 9.218201 2.257884 10.096439 0.000000 46 H 8.465473 7.969949 4.789216 7.412052 4.295696 47 H 13.195639 11.110552 4.704832 11.265875 2.454009 48 H 10.507588 10.122105 6.341047 8.955641 4.958214 46 47 48 46 H 0.000000 47 H 4.956882 0.000000 48 H 2.481523 4.303758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757847 0.0625763 0.0596928 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5339258769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000003 -0.000043 0.000032 Rot= 1.000000 -0.000027 -0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3490 3062. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 721. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760533 A.U. after 7 cycles NFock= 7 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 -0.000010075 -0.000002669 -0.000024556 2 9 -0.000002360 0.000000802 -0.000006632 3 9 -0.000001779 0.000000565 0.000002387 4 8 0.000019900 -0.000008069 -0.000007192 5 7 0.000007686 0.000007487 0.000024062 6 7 0.000014194 0.000005748 -0.000002157 7 7 0.000009368 0.000005602 -0.000005952 8 7 0.000009905 -0.000003190 -0.000001411 9 7 -0.000003131 0.000002924 0.000001356 10 6 -0.000005181 -0.000013719 0.000014629 11 6 -0.000003181 0.000002550 -0.000004842 12 6 -0.000003679 0.000001301 -0.000001980 13 6 -0.000004126 0.000006531 -0.000034149 14 6 0.000001106 -0.000007451 -0.000011065 15 6 -0.000002818 -0.000004926 0.000030289 16 6 -0.000013652 -0.000010187 0.000025009 17 6 0.000006359 0.000003189 0.000009304 18 6 -0.000020233 -0.000006902 -0.000010261 19 6 0.000012710 0.000001145 0.000010547 20 6 -0.000015316 -0.000002689 0.000005639 21 6 -0.000006529 -0.000017091 -0.000006498 22 6 0.000013433 0.000001083 0.000008603 23 6 0.000007725 0.000007310 -0.000017632 24 6 0.000008051 -0.000000680 0.000001752 25 6 -0.000018692 0.000003937 0.000014380 26 6 0.000009600 0.000002196 -0.000000879 27 6 -0.000002023 0.000003924 -0.000016231 28 6 -0.000010020 -0.000006265 0.000010045 29 6 -0.000000350 -0.000000400 0.000006374 30 6 0.000003767 0.000006170 -0.000010440 31 6 -0.000001798 -0.000002291 -0.000001995 32 1 0.000006349 0.000000107 -0.000002273 33 1 0.000000404 -0.000002283 -0.000000591 34 1 -0.000000801 -0.000000060 0.000001026 35 1 -0.000000574 0.000003103 -0.000000615 36 1 0.000000691 0.000003770 -0.000000618 37 1 -0.000002751 0.000001997 -0.000002722 38 1 -0.000008590 0.000009270 0.000001087 39 1 0.000002025 0.000001402 0.000002181 40 1 -0.000001891 -0.000002246 -0.000000451 41 1 -0.000001068 0.000002961 -0.000000408 42 1 0.000000545 0.000006906 0.000006278 43 1 0.000002620 -0.000003141 -0.000003110 44 1 0.000001617 -0.000000026 0.000003923 45 1 0.000000257 -0.000001609 -0.000000915 46 1 0.000002417 0.000001599 0.000000713 47 1 0.000002083 -0.000000950 -0.000000170 48 1 -0.000002196 0.000003268 -0.000003836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034149 RMS 0.000008542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018933 RMS 0.000003955 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= -2.45D-08 DEPred=-1.96D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.82D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00281 0.00371 0.00482 0.00728 Eigenvalues --- 0.00802 0.00988 0.01293 0.01510 0.01619 Eigenvalues --- 0.01775 0.01803 0.02010 0.02060 0.02073 Eigenvalues --- 0.02123 0.02137 0.02145 0.02176 0.02181 Eigenvalues --- 0.02182 0.02187 0.02211 0.02216 0.02237 Eigenvalues --- 0.02239 0.02246 0.02269 0.02277 0.02288 Eigenvalues --- 0.02426 0.02510 0.02526 0.02650 0.02903 Eigenvalues --- 0.03879 0.04842 0.04925 0.05246 0.05572 Eigenvalues --- 0.05634 0.05715 0.05890 0.06007 0.06242 Eigenvalues --- 0.06823 0.08065 0.08552 0.09380 0.12811 Eigenvalues --- 0.14627 0.15800 0.15952 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16032 0.16131 0.16203 0.16754 0.16973 Eigenvalues --- 0.17877 0.18999 0.20049 0.21985 0.22338 Eigenvalues --- 0.22708 0.23114 0.23553 0.24010 0.24184 Eigenvalues --- 0.24392 0.24699 0.24826 0.24993 0.25032 Eigenvalues --- 0.25075 0.25492 0.25836 0.25868 0.26775 Eigenvalues --- 0.26894 0.27873 0.28916 0.29485 0.30723 Eigenvalues --- 0.32003 0.32999 0.33485 0.34441 0.34477 Eigenvalues --- 0.34498 0.34665 0.34790 0.35069 0.35266 Eigenvalues --- 0.35403 0.35407 0.35449 0.35490 0.35504 Eigenvalues --- 0.35554 0.35629 0.35840 0.35952 0.36052 Eigenvalues --- 0.36682 0.41393 0.41707 0.42419 0.42855 Eigenvalues --- 0.42938 0.43667 0.45274 0.45511 0.46483 Eigenvalues --- 0.46754 0.47038 0.47546 0.47637 0.47776 Eigenvalues --- 0.48496 0.48733 0.49373 0.51882 0.52205 Eigenvalues --- 0.53303 0.55752 0.56371 0.57607 0.62169 Eigenvalues --- 0.63433 0.67088 1.27055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.24700222D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.15375 -1.15375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083366 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30288 -0.00002 -0.00004 -0.00003 -0.00008 3.30281 R2 3.23367 0.00001 0.00001 0.00001 0.00002 3.23369 R3 2.55307 -0.00001 -0.00000 -0.00001 -0.00001 2.55306 R4 2.52976 0.00000 0.00002 -0.00000 0.00002 2.52978 R5 2.65250 0.00001 0.00002 0.00001 0.00002 2.65253 R6 1.84523 0.00001 0.00000 0.00001 0.00001 1.84524 R7 2.54989 0.00001 0.00002 0.00001 0.00003 2.54992 R8 2.73585 0.00000 0.00000 0.00001 0.00001 2.73586 R9 2.53464 -0.00000 -0.00002 -0.00000 -0.00002 2.53463 R10 2.45245 0.00001 -0.00001 0.00001 0.00001 2.45246 R11 2.60063 -0.00001 -0.00001 -0.00001 -0.00002 2.60061 R12 2.49987 0.00001 0.00000 0.00000 0.00000 2.49987 R13 2.49995 -0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55565 -0.00001 -0.00002 -0.00001 -0.00002 2.55563 R15 2.19677 -0.00000 -0.00001 0.00000 -0.00001 2.19676 R16 2.94808 -0.00000 -0.00003 -0.00000 -0.00003 2.94805 R17 2.92103 0.00001 -0.00002 0.00003 0.00001 2.92104 R18 2.89769 0.00001 0.00000 0.00002 0.00002 2.89772 R19 2.89045 0.00001 0.00001 0.00001 0.00002 2.89047 R20 2.84300 0.00000 -0.00000 0.00001 0.00001 2.84301 R21 2.06837 -0.00000 0.00000 -0.00001 -0.00000 2.06837 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00001 -0.00001 0.00001 2.05983 R24 2.63604 0.00002 0.00001 0.00002 0.00003 2.63607 R25 2.63851 -0.00001 -0.00001 -0.00001 -0.00003 2.63849 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06551 -0.00000 0.00001 -0.00000 0.00000 2.06551 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61642 -0.00001 0.00001 -0.00001 -0.00000 2.61642 R30 2.62865 0.00001 0.00001 0.00001 0.00002 2.62867 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59427 0.00000 0.00001 0.00000 0.00001 2.59429 R33 2.77712 0.00001 0.00000 0.00001 0.00002 2.77714 R34 2.62028 0.00001 -0.00001 0.00002 0.00000 2.62028 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61865 -0.00001 -0.00001 -0.00001 -0.00002 2.61862 R37 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R38 2.04321 -0.00000 0.00000 -0.00000 0.00000 2.04321 R39 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 R40 2.65042 0.00000 0.00000 0.00000 0.00001 2.65042 R41 2.64961 0.00001 -0.00001 0.00001 0.00000 2.64961 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61625 -0.00001 -0.00001 -0.00000 -0.00002 2.61623 R44 2.05036 0.00000 0.00001 -0.00000 0.00001 2.05037 R45 2.61796 -0.00000 0.00001 -0.00000 0.00000 2.61796 R46 2.04888 -0.00000 0.00000 -0.00000 -0.00000 2.04888 R47 2.64972 0.00001 -0.00000 0.00001 0.00001 2.64972 R48 2.04986 0.00000 0.00001 0.00000 0.00001 2.04987 R49 2.64762 0.00000 -0.00001 -0.00000 -0.00001 2.64761 R50 2.05008 0.00000 0.00000 0.00000 0.00001 2.05009 R51 2.69978 -0.00000 0.00002 -0.00001 0.00000 2.69978 A1 1.56315 0.00000 0.00000 0.00001 0.00002 1.56317 A2 1.87045 -0.00001 0.00005 -0.00007 -0.00002 1.87043 A3 2.09731 0.00000 -0.00005 0.00003 -0.00003 2.09729 A4 1.91064 -0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27446 -0.00000 0.00005 -0.00003 0.00002 2.27447 A6 1.95633 -0.00000 0.00001 -0.00000 0.00001 1.95634 A7 1.79307 -0.00000 0.00000 -0.00000 -0.00000 1.79307 A8 1.79101 0.00001 0.00002 0.00001 0.00003 1.79104 A9 1.87370 -0.00001 0.00002 -0.00004 -0.00002 1.87367 A10 1.90500 0.00000 -0.00001 -0.00001 -0.00001 1.90499 A11 1.93202 0.00000 -0.00002 0.00001 -0.00001 1.93200 A12 1.91954 0.00000 0.00003 -0.00000 0.00003 1.91957 A13 1.90780 0.00000 0.00003 0.00001 0.00004 1.90784 A14 1.92513 -0.00000 -0.00005 0.00003 -0.00002 1.92512 A15 1.94079 -0.00000 -0.00002 0.00000 -0.00002 1.94077 A16 1.96885 0.00000 0.00003 -0.00001 0.00002 1.96887 A17 1.85554 0.00000 0.00004 -0.00001 0.00003 1.85557 A18 1.91969 0.00000 0.00003 -0.00000 0.00003 1.91972 A19 1.90205 0.00000 -0.00002 0.00001 -0.00002 1.90203 A20 1.87359 -0.00000 -0.00006 0.00000 -0.00005 1.87354 A21 1.94438 0.00001 -0.00002 0.00005 0.00003 1.94441 A22 1.89376 -0.00000 -0.00003 0.00002 -0.00001 1.89375 A23 1.87782 -0.00001 0.00002 -0.00004 -0.00001 1.87781 A24 1.89500 -0.00000 0.00002 -0.00001 0.00001 1.89501 A25 1.94544 -0.00000 -0.00000 -0.00002 -0.00002 1.94542 A26 1.90656 0.00000 0.00001 -0.00000 0.00000 1.90656 A27 2.14766 -0.00001 -0.00002 -0.00001 -0.00003 2.14762 A28 2.10577 0.00001 0.00001 0.00001 0.00001 2.10578 A29 2.02975 0.00000 0.00002 0.00000 0.00002 2.02977 A30 1.92345 -0.00000 -0.00001 -0.00000 -0.00002 1.92343 A31 1.93083 -0.00000 -0.00000 -0.00001 -0.00002 1.93081 A32 1.92049 0.00000 0.00002 -0.00000 0.00002 1.92051 A33 1.89997 0.00000 -0.00001 0.00000 -0.00000 1.89997 A34 1.89673 0.00000 0.00000 0.00001 0.00002 1.89675 A35 1.89167 0.00000 0.00000 0.00000 0.00000 1.89167 A36 1.98246 0.00000 0.00001 -0.00000 0.00000 1.98246 A37 2.10979 0.00000 -0.00005 0.00002 -0.00003 2.10976 A38 2.19066 -0.00000 0.00004 -0.00002 0.00003 2.19069 A39 2.08240 0.00000 0.00001 0.00000 0.00001 2.08241 A40 2.04261 0.00000 0.00000 0.00001 0.00001 2.04262 A41 2.15818 -0.00001 -0.00001 -0.00001 -0.00002 2.15815 A42 2.13385 -0.00000 -0.00001 0.00000 -0.00001 2.13385 A43 2.05528 -0.00000 -0.00001 -0.00001 -0.00002 2.05526 A44 2.09402 0.00000 0.00002 0.00000 0.00002 2.09404 A45 2.00055 0.00000 -0.00001 0.00001 -0.00000 2.00055 A46 2.07629 0.00000 -0.00002 0.00001 -0.00001 2.07628 A47 2.20634 -0.00001 0.00003 -0.00002 0.00001 2.20635 A48 2.04880 0.00000 -0.00001 0.00001 -0.00000 2.04880 A49 2.11086 0.00000 -0.00003 0.00002 -0.00001 2.11085 A50 2.12353 -0.00000 0.00003 -0.00002 0.00001 2.12354 A51 2.06702 -0.00000 -0.00000 -0.00000 -0.00001 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09429 0.00000 0.00001 0.00000 0.00001 2.09430 A54 1.92739 0.00000 -0.00001 -0.00001 -0.00001 1.92737 A55 2.14389 0.00001 0.00005 0.00002 0.00006 2.14396 A56 2.21188 -0.00001 -0.00004 -0.00001 -0.00005 2.21183 A57 1.92226 -0.00001 -0.00001 -0.00002 -0.00002 1.92223 A58 2.10745 0.00001 -0.00000 0.00001 0.00001 2.10746 A59 2.25347 0.00000 0.00001 0.00001 0.00002 2.25349 A60 2.06917 -0.00000 -0.00001 -0.00001 -0.00002 2.06916 A61 2.08525 0.00000 -0.00001 0.00001 -0.00000 2.08525 A62 2.12876 0.00000 0.00002 0.00000 0.00002 2.12878 A63 2.12558 -0.00000 0.00002 -0.00000 0.00002 2.12560 A64 2.08449 0.00000 -0.00000 -0.00000 -0.00000 2.08449 A65 2.07312 0.00000 -0.00002 0.00000 -0.00002 2.07310 A66 2.00263 0.00000 -0.00001 -0.00000 -0.00002 2.00262 A67 2.12287 -0.00000 0.00002 -0.00002 0.00001 2.12288 A68 2.15767 0.00000 -0.00001 0.00002 0.00001 2.15768 A69 2.10937 -0.00000 0.00001 -0.00000 0.00001 2.10938 A70 2.10094 0.00000 0.00003 -0.00000 0.00002 2.10096 A71 2.07285 0.00000 -0.00003 0.00000 -0.00003 2.07282 A72 2.10957 -0.00000 0.00001 -0.00001 0.00000 2.10958 A73 2.07280 0.00000 0.00001 -0.00000 0.00000 2.07280 A74 2.10081 0.00000 -0.00001 0.00001 -0.00000 2.10081 A75 2.09119 -0.00000 0.00002 -0.00000 0.00002 2.09120 A76 2.09972 -0.00000 -0.00001 0.00001 -0.00001 2.09971 A77 2.09227 0.00000 -0.00000 -0.00000 -0.00001 2.09226 A78 2.09088 0.00000 0.00002 0.00000 0.00002 2.09090 A79 2.10037 -0.00000 -0.00002 -0.00000 -0.00002 2.10035 A80 2.09193 0.00000 0.00000 0.00000 0.00000 2.09194 A81 2.09223 0.00000 -0.00003 0.00000 -0.00002 2.09221 A82 2.09449 0.00000 0.00002 -0.00000 0.00002 2.09451 A83 2.09646 -0.00000 0.00001 -0.00000 0.00001 2.09647 A84 3.14108 -0.00000 0.00003 -0.00001 0.00002 3.14110 A85 3.14132 -0.00000 -0.00005 0.00005 -0.00000 3.14131 D1 0.00653 0.00000 -0.00008 0.00015 0.00007 0.00660 D2 3.12412 0.00000 -0.00005 0.00010 0.00005 3.12417 D3 -0.00437 -0.00000 0.00011 -0.00018 -0.00007 -0.00444 D4 3.13325 0.00000 0.00017 -0.00004 0.00013 3.13338 D5 -2.80478 -0.00000 0.00043 -0.00029 0.00014 -2.80464 D6 -0.72476 -0.00000 0.00048 -0.00033 0.00015 -0.72461 D7 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0.00000 -0.00000 0.00012 0.00011 1.06348 D62 -1.02641 0.00000 -0.00002 0.00012 0.00011 -1.02630 D63 1.92641 0.00000 0.00035 -0.00006 0.00028 1.92669 D64 -1.24221 0.00000 0.00038 -0.00011 0.00026 -1.24195 D65 -2.17900 -0.00000 0.00036 -0.00006 0.00030 -2.17870 D66 0.93557 -0.00000 0.00039 -0.00011 0.00028 0.93585 D67 -0.11185 0.00000 0.00032 -0.00005 0.00026 -0.11159 D68 3.00272 -0.00000 0.00035 -0.00010 0.00025 3.00296 D69 -0.00041 -0.00000 -0.00006 0.00001 -0.00005 -0.00045 D70 -3.14129 -0.00000 -0.00006 -0.00002 -0.00009 -3.14138 D71 3.13616 0.00000 0.00003 0.00001 0.00004 3.13620 D72 -0.00473 -0.00000 0.00003 -0.00002 0.00001 -0.00472 D73 3.14051 0.00000 0.00006 0.00001 0.00007 3.14058 D74 0.00743 0.00000 0.00007 0.00001 0.00008 0.00750 D75 0.00381 -0.00000 -0.00003 0.00001 -0.00002 0.00379 D76 -3.12927 0.00000 -0.00002 0.00001 -0.00001 -3.12928 D77 -3.13875 -0.00000 -0.00002 -0.00001 -0.00003 -3.13879 D78 0.00295 -0.00000 -0.00002 -0.00002 -0.00004 0.00291 D79 0.00215 0.00000 -0.00002 0.00002 0.00000 0.00215 D80 -3.13934 0.00000 -0.00001 0.00002 0.00000 -3.13934 D81 -0.00046 0.00000 0.00001 0.00001 0.00002 -0.00043 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00001 0.00001 0.00001 3.13246 D84 -0.00807 -0.00000 -0.00000 -0.00001 -0.00001 -0.00808 D85 0.00168 0.00000 -0.00013 0.00019 0.00006 0.00175 D86 -3.13552 -0.00000 -0.00019 0.00003 -0.00016 -3.13568 D87 3.13905 0.00000 0.00001 0.00010 0.00011 3.13917 D88 0.00185 -0.00000 -0.00005 -0.00006 -0.00011 0.00174 D89 -3.04736 -0.00000 -0.00131 -0.00021 -0.00153 -3.04889 D90 0.09477 -0.00000 -0.00131 -0.00019 -0.00150 0.09327 D91 0.09862 -0.00000 -0.00146 -0.00012 -0.00158 0.09704 D92 -3.04244 -0.00000 -0.00145 -0.00010 -0.00155 -3.04399 D93 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D94 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D95 -0.00010 0.00000 -0.00000 0.00002 0.00002 -0.00009 D96 -3.14014 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D97 3.14080 -0.00000 -0.00000 -0.00003 -0.00003 3.14077 D98 -0.00237 -0.00000 -0.00000 -0.00001 -0.00001 -0.00238 D99 -0.00186 -0.00000 0.00001 -0.00002 -0.00001 -0.00186 D100 3.13816 -0.00000 0.00001 0.00000 0.00001 3.13818 D101 -3.13670 -0.00000 -0.00007 0.00000 -0.00007 -3.13676 D102 0.01215 -0.00000 -0.00015 -0.00001 -0.00017 0.01199 D103 0.00436 -0.00000 -0.00008 -0.00002 -0.00009 0.00427 D104 -3.12997 -0.00000 -0.00016 -0.00003 -0.00019 -3.13017 D105 3.13758 0.00000 0.00005 -0.00000 0.00005 3.13762 D106 -0.00203 -0.00000 0.00005 -0.00001 0.00004 -0.00199 D107 -0.00349 0.00000 0.00006 0.00001 0.00007 -0.00342 D108 3.14008 0.00000 0.00006 0.00001 0.00007 3.14015 D109 -0.00226 0.00000 0.00004 0.00001 0.00005 -0.00221 D110 -3.14038 -0.00000 -0.00001 -0.00000 -0.00001 -3.14039 D111 3.13219 0.00000 0.00013 0.00002 0.00015 3.13234 D112 -0.00593 0.00000 0.00007 0.00001 0.00009 -0.00584 D113 0.00054 -0.00000 -0.00001 -0.00000 -0.00001 0.00053 D114 -3.13984 -0.00000 -0.00002 -0.00001 -0.00003 -3.13986 D115 3.14012 0.00000 -0.00001 -0.00000 -0.00001 3.14011 D116 -0.00026 -0.00000 -0.00002 -0.00000 -0.00002 -0.00028 D117 -0.00077 0.00000 0.00001 0.00000 0.00001 -0.00075 D118 -3.14098 -0.00000 -0.00001 -0.00001 -0.00002 -3.14101 D119 3.13737 0.00000 0.00006 0.00001 0.00007 3.13744 D120 -0.00285 0.00000 0.00004 -0.00000 0.00004 -0.00281 D121 0.00162 -0.00000 -0.00003 -0.00001 -0.00003 0.00159 D122 -3.14135 -0.00000 -0.00000 0.00001 0.00001 -3.14134 D123 -3.14118 -0.00000 -0.00002 -0.00000 -0.00002 -3.14120 D124 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00095 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005310 0.000006 NO RMS Displacement 0.000834 0.000004 NO Predicted change in Energy=-1.623506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747881 -1.707333 2.571221 2 9 0 -3.564499 -1.105486 1.741285 3 9 0 -7.000380 -1.093605 -1.429646 4 8 0 -0.861922 0.274906 -1.258739 5 7 0 -2.121939 2.034143 0.720771 6 7 0 1.547035 -1.025485 0.236573 7 7 0 -1.818171 2.732986 -0.392834 8 7 0 -3.499840 3.733921 0.723661 9 7 0 8.639912 0.952508 -1.672047 10 6 0 -1.551618 -0.214304 -0.138362 11 6 0 -0.886511 -1.567073 0.263348 12 6 0 -1.423378 0.801749 1.019448 13 6 0 -3.028394 -0.455164 -0.473700 14 6 0 -0.803117 -2.518636 -0.931288 15 6 0 0.476538 -1.388004 0.874430 16 6 0 -3.962229 -0.885366 0.469037 17 6 0 -3.506004 -0.253671 -1.770133 18 6 0 2.647473 -0.971370 1.061193 19 6 0 -5.298030 -1.106941 0.180044 20 6 0 -4.838134 -0.463037 -2.111556 21 6 0 -3.126552 2.641425 1.369583 22 6 0 2.399707 -1.309095 2.368570 23 6 0 -5.713502 -0.886568 -1.124357 24 6 0 3.942004 -0.567538 0.494773 25 6 0 -2.674331 3.740427 -0.347518 26 6 0 5.121664 -0.597145 1.252832 27 6 0 4.007096 -0.139278 -0.838748 28 6 0 6.330114 -0.206980 0.701359 29 6 0 5.210837 0.252528 -1.401540 30 6 0 6.381666 0.221744 -0.632668 31 6 0 7.626662 0.624587 -1.206063 32 1 0 -1.531164 -2.011530 1.028124 33 1 0 -0.364561 1.030066 1.166713 34 1 0 -1.837454 0.404678 1.946277 35 1 0 -0.144832 -2.105453 -1.696871 36 1 0 -1.793210 -2.679007 -1.365677 37 1 0 -0.405650 -3.485745 -0.612719 38 1 0 -1.054123 1.230236 -1.321011 39 1 0 -2.797704 0.069567 -2.524650 40 1 0 -5.986384 -1.439366 0.947794 41 1 0 -5.196926 -0.303652 -3.122071 42 1 0 -3.541321 2.263059 2.293619 43 1 0 3.082511 -1.341265 3.205560 44 1 0 -2.694052 4.502879 -1.114135 45 1 0 5.102891 -0.934124 2.284015 46 1 0 3.095232 -0.117792 -1.424903 47 1 0 7.237230 -0.234507 1.295538 48 1 0 5.251075 0.583926 -2.433759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432565 0.000000 3 F 8.741804 4.675491 0.000000 4 O 4.603188 4.267265 6.291477 0.000000 5 N 5.065439 3.602735 6.181123 2.932749 0.000000 6 N 2.560107 5.329010 8.708572 3.119303 4.801785 7 N 5.923401 4.726309 6.524804 2.776034 1.349360 8 N 7.145899 4.945666 6.339994 4.780513 2.188120 9 N 9.346884 12.838763 15.775426 9.534927 11.077588 10 C 3.854694 2.894645 5.668297 1.403657 2.473638 11 C 2.831464 3.093377 6.361587 2.389611 3.834616 12 C 3.663040 2.956856 6.379136 2.404773 1.447753 13 C 5.009962 2.369912 4.134987 2.417206 2.906040 14 C 3.915530 4.094492 6.378490 2.813283 5.019600 15 C 1.747769 4.142612 7.829414 3.017807 4.299626 16 C 5.223020 1.351020 3.588693 3.734079 3.460284 17 C 6.249482 3.613733 3.609998 2.744464 3.654358 18 C 2.535799 6.250528 9.964952 4.387612 5.647679 19 C 6.529260 2.332939 2.342920 4.864016 4.499594 20 C 7.394609 4.108439 2.353279 4.133052 4.651419 21 C 5.947005 3.790687 6.065697 4.199648 1.341267 22 C 1.711196 6.000558 10.140735 5.128806 5.859843 23 C 7.488687 3.588599 1.338700 4.990482 4.983410 24 C 3.976581 7.628288 11.122765 5.182879 6.602365 25 C 7.064607 5.351484 6.576744 4.015594 2.087531 26 C 4.701133 8.714725 12.425221 6.547654 7.725060 27 C 4.970832 8.057244 11.064557 4.904619 6.687371 28 C 6.075260 9.989601 13.528834 7.469913 8.744153 29 C 6.288233 9.419558 12.285222 6.074480 7.838875 30 C 6.762084 10.311324 13.470132 7.270789 8.799312 31 C 8.186780 11.701372 14.729309 8.495948 10.036671 32 H 2.769066 2.337513 6.065933 3.302335 4.100116 33 H 3.271625 3.889771 7.435398 2.588523 2.072537 34 H 3.396336 2.303324 6.348032 3.352706 2.058629 35 H 4.378590 4.951260 6.934968 2.524338 5.185576 36 H 4.785442 3.907255 5.443547 3.099086 5.164795 37 H 3.825030 4.602748 7.062589 3.842919 5.932369 38 H 5.198654 4.597309 6.385140 0.976460 2.440363 39 H 6.457279 4.490760 4.496052 2.322056 3.853436 40 H 6.932362 2.570336 2.607673 5.836747 5.201032 41 H 8.350127 5.192300 2.596300 4.753839 5.448693 42 H 5.851353 3.413606 6.090565 4.873518 2.130939 43 H 2.446812 6.810465 11.100052 6.172563 6.682354 44 H 7.999719 6.353335 7.068567 4.610138 3.128714 45 H 4.432432 8.686056 12.661195 7.042149 7.965708 46 H 4.899562 7.439913 10.142663 3.980062 6.037683 47 H 6.775562 10.845951 14.521508 8.507650 9.647340 48 H 7.111853 9.899467 12.406469 6.232567 8.149571 6 7 8 9 10 6 N 0.000000 7 N 5.083982 0.000000 8 N 6.954147 2.253096 0.000000 9 N 7.606851 10.685410 12.682636 0.000000 10 C 3.224941 2.970240 4.486328 10.372122 0.000000 11 C 2.493227 4.448492 5.928062 10.042250 1.560039 12 C 3.574218 2.424887 3.605110 10.418094 1.545747 13 C 4.665223 3.411082 4.382279 11.813845 1.533405 14 C 3.019374 5.375854 7.007542 10.088031 2.549301 15 C 1.297786 4.884077 6.486018 8.865846 2.552790 16 C 5.515947 4.293283 4.649349 12.914178 2.574938 17 C 5.491427 3.696736 4.703184 12.206054 2.546341 18 C 1.376186 5.981507 7.748751 6.861577 4.432205 19 C 6.845783 5.213699 5.192587 14.210482 3.864426 20 C 6.826452 4.721096 5.238697 13.559302 3.841426 21 C 6.047509 2.196898 1.322916 12.270030 3.592980 22 C 2.313632 6.461754 7.933624 7.770560 4.805854 23 C 7.388291 5.367486 5.446503 14.481114 4.329597 24 C 2.451991 6.697830 8.598604 5.392215 5.541256 25 C 6.393358 1.322876 1.352380 11.727701 4.116325 26 C 3.740886 7.871423 9.662737 4.830570 6.827494 27 C 2.827291 6.510183 8.590511 4.832118 5.603166 28 C 4.874815 8.731278 10.590524 3.508937 7.926341 29 C 4.211909 7.521776 9.618341 3.510228 6.895241 30 C 5.068019 8.579113 10.574459 2.591139 7.960620 31 C 6.462647 9.711414 11.712850 1.162475 9.278176 32 H 3.327784 4.961041 6.081003 10.932851 2.142692 33 H 2.957136 2.728572 4.163785 9.441669 2.158884 34 H 4.052557 3.300429 3.916910 11.098089 2.193299 35 H 2.786925 5.283093 7.156350 9.301799 2.825676 36 H 4.056918 5.498792 6.957267 11.051326 2.763952 37 H 3.253792 6.380924 7.967654 10.131262 3.498655 38 H 3.778938 1.924459 4.053475 9.704363 1.932060 39 H 5.263103 3.549356 4.946919 11.503285 2.706970 40 H 7.578228 6.048124 5.744218 15.050354 4.727331 41 H 7.568523 5.299613 5.828529 13.969201 4.711557 42 H 6.398229 3.226005 2.151726 12.877364 4.001347 43 H 3.357423 7.318787 8.674370 7.741909 5.824689 44 H 7.097468 2.102371 2.148973 11.890128 4.950668 45 H 4.104202 8.277337 9.911223 5.632080 7.118183 46 H 2.445674 5.773529 7.933915 5.652442 4.822625 47 H 5.841692 9.677650 11.461245 3.490428 8.905073 48 H 4.841568 7.665381 9.821928 3.492889 7.223755 11 12 13 14 15 11 C 0.000000 12 C 2.543862 0.000000 13 C 2.523340 2.526934 0.000000 14 C 1.529569 3.900648 3.069065 0.000000 15 C 1.504456 2.902711 3.869391 2.485249 0.000000 16 C 3.157068 3.097592 1.394947 3.822103 4.485492 17 C 3.566766 3.637720 1.396228 3.624821 4.913356 18 C 3.671574 4.440441 5.902357 4.274410 2.218428 19 C 4.436233 4.400071 2.450193 4.840680 5.822955 20 C 4.740717 4.802440 2.440860 4.679731 6.165827 21 C 4.894180 2.531364 3.605023 6.108895 5.428051 22 C 3.911232 4.570752 6.186434 4.755011 2.436649 23 C 5.068398 5.084435 2.796297 5.178108 6.524047 24 C 4.936313 5.562154 7.038254 5.325093 3.581447 25 C 5.633740 3.474091 4.212394 6.558819 6.141820 26 C 6.165874 6.696936 8.332137 6.600420 4.727140 27 C 5.215420 5.816225 7.052032 5.367314 4.118148 28 C 7.356724 7.825303 9.435255 7.674131 5.974038 29 C 6.577268 7.083476 8.321456 6.638384 5.503179 30 C 7.538508 7.999038 9.435714 7.695451 6.303426 31 C 8.912725 9.321347 10.734637 9.000919 7.713836 32 H 1.094532 2.815356 2.630484 2.150931 2.107907 33 H 2.798863 1.093119 3.463071 4.145748 2.576808 34 H 2.761222 1.090017 2.830892 4.230366 3.117230 35 H 2.163885 4.179102 3.540414 1.090953 2.740880 36 H 2.170765 4.235712 2.695696 1.093022 3.440425 37 H 2.163336 4.699186 4.010304 1.093054 2.718526 38 H 3.219197 2.407841 2.730614 3.777424 3.744071 39 H 3.755554 3.871110 2.129544 3.635378 4.939526 40 H 5.147182 5.084167 3.426223 5.618009 6.463542 41 H 5.624675 5.710845 3.426274 5.386208 7.023961 42 H 5.083299 2.871345 3.912784 6.384544 5.611377 43 H 4.945779 5.447443 7.187857 5.796363 3.496777 44 H 6.481434 4.457034 5.010402 7.273978 6.979222 45 H 6.352689 6.870559 8.599545 6.908675 4.857580 46 H 4.561237 5.219027 6.206239 4.604871 3.709169 47 H 8.296765 8.726751 10.419305 8.650040 6.871306 48 H 7.040677 7.518005 8.571530 6.966818 6.134234 16 17 18 19 20 16 C 0.000000 17 C 2.370879 0.000000 18 C 6.636731 6.811518 0.000000 19 C 1.384549 2.782556 7.995362 0.000000 20 C 2.757723 1.391034 8.146106 2.424366 0.000000 21 C 3.734648 4.287585 6.818120 4.492279 4.968453 22 C 6.652969 7.288361 1.372837 8.005352 8.554162 23 C 2.367671 2.385505 8.642322 1.386594 1.385716 24 C 7.910663 7.791094 1.469600 9.261115 9.159406 25 C 4.870668 4.320687 7.246178 5.537066 5.046086 26 C 9.122200 9.148385 2.509660 10.487173 10.513548 27 C 8.110308 7.571475 2.480066 9.410615 8.942201 28 C 10.317292 10.141976 3.778310 11.674564 11.519889 29 C 9.430748 8.739303 3.759497 10.713816 10.099405 30 C 10.461148 9.964229 4.270467 11.783090 11.337546 31 C 11.806283 11.181492 5.699110 13.113625 12.544879 32 H 2.736951 3.849715 4.306278 3.965703 4.815753 33 H 4.135075 4.487951 3.617904 5.466208 5.743628 34 H 2.891560 4.126644 4.774039 4.168952 5.120842 35 H 4.555469 3.838221 4.085343 5.574521 4.989648 36 H 3.359757 2.996581 5.340916 4.140580 3.839065 37 H 4.536676 4.625809 4.294837 5.497505 5.570476 38 H 4.017104 2.900933 4.921765 5.072111 4.220293 39 H 3.351146 1.084189 6.602406 3.866674 2.148876 40 H 2.152516 3.865914 8.647274 1.083410 3.410472 41 H 3.841734 2.165514 8.915163 3.399920 1.084100 42 H 3.663173 4.780090 7.090950 4.348577 5.340308 43 H 7.571312 8.327600 2.219097 8.913031 9.580169 44 H 5.757421 4.869740 7.951814 6.318677 5.500205 45 H 9.245157 9.540032 2.743312 10.612998 10.879658 46 H 7.347376 6.611654 2.666412 8.602390 7.970508 47 H 11.248760 11.172098 4.654434 12.615000 12.548902 48 H 9.770875 8.822040 4.627351 10.998845 10.148501 21 22 23 24 25 21 C 0.000000 22 C 6.866158 0.000000 23 C 5.035751 8.843259 0.000000 24 C 7.811993 2.537657 9.795518 0.000000 25 C 2.088240 7.656414 5.590092 7.940020 0.000000 26 C 8.862000 3.026681 11.096650 1.402543 9.063840 27 C 7.968562 3.773467 9.753463 1.402113 7.741763 28 C 9.898913 4.409348 12.200155 2.423994 9.887478 29 C 9.104835 4.955285 10.987063 2.424552 8.686328 30 C 10.013495 5.216023 12.155789 2.801078 9.719750 31 C 11.239805 6.621041 13.425731 4.229741 10.796112 32 H 4.930705 4.212120 4.836390 5.685521 6.023640 33 H 3.204096 3.815405 6.126472 4.642235 3.869624 34 H 2.645258 4.590085 5.110760 6.037732 4.133895 35 H 6.389573 4.861756 5.729184 4.885767 6.511024 36 H 6.129147 5.779430 4.317379 6.388448 6.559128 37 H 6.991069 4.636369 5.932183 5.352062 7.578576 38 H 3.677733 5.655983 5.121460 5.611627 3.142265 39 H 4.678424 7.270308 3.372965 7.412590 4.269700 40 H 5.000940 8.506591 2.161911 9.976883 6.283135 41 H 5.756291 9.426922 2.144178 9.832153 5.515089 42 H 1.081220 6.932656 5.130407 8.200505 3.147999 43 H 7.601651 1.080653 9.814519 2.947159 8.461040 44 H 3.133835 8.476713 6.177647 8.504997 1.081399 45 H 9.019117 2.730377 11.340795 2.164123 9.447835 46 H 7.357515 4.036507 8.847324 2.145798 7.023851 47 H 10.755671 5.070283 13.191002 3.407440 10.804573 48 H 9.427796 5.897133 11.139965 3.408201 8.782253 26 27 28 29 30 26 C 0.000000 27 C 2.413837 0.000000 28 C 1.384450 2.787997 0.000000 29 C 2.788474 1.385366 2.426132 0.000000 30 C 2.411077 2.410682 1.402173 1.401054 0.000000 31 C 3.716693 3.717482 2.451693 2.452112 1.428664 32 H 6.805226 6.137007 8.072352 7.515571 8.388004 33 H 5.723103 4.949811 6.823893 6.187532 7.028708 34 H 7.064973 6.497001 8.284511 7.804450 8.616168 35 H 6.221875 4.673406 7.161050 5.859222 7.010246 36 H 7.681551 6.353852 8.739105 7.592882 8.705186 37 H 6.509647 5.542767 7.605763 6.792780 7.733921 38 H 6.935729 5.265366 7.789899 6.341303 7.535372 39 H 8.799447 7.013643 9.685075 8.088979 9.373558 40 H 11.144107 10.234823 12.380454 11.565450 12.578784 41 H 11.211566 9.484440 12.144983 10.563668 11.854828 42 H 9.182120 8.518307 10.299594 9.710650 10.544942 43 H 2.919762 4.319266 4.254945 5.319335 5.297114 44 H 9.627991 8.156645 10.339941 8.979720 10.046323 45 H 1.085009 3.403556 2.130637 3.873385 3.387969 46 H 3.392119 1.084221 3.872132 2.147898 3.397583 47 H 2.146846 3.872726 1.084742 3.408475 2.158271 48 H 3.873322 2.148154 3.408639 1.084859 2.157160 31 32 33 34 35 31 C 0.000000 32 H 9.788078 0.000000 33 H 8.345905 3.260594 0.000000 34 H 9.977730 2.602859 1.779956 0.000000 35 H 8.251674 3.058813 4.252043 4.736904 0.000000 36 H 9.983647 2.498895 4.712882 4.525495 1.776459 37 H 9.042396 2.476380 4.853928 4.871747 1.774435 38 H 8.702646 4.031755 2.589273 3.459816 3.477772 39 H 10.522078 4.307817 4.524257 4.585147 3.528974 40 H 13.936069 4.492528 6.144177 4.648772 6.446833 41 H 12.999120 5.794719 6.597288 6.121759 5.549895 42 H 11.817623 4.890227 3.589149 2.545072 6.822320 43 H 6.631463 5.145530 4.654290 5.370304 5.918915 44 H 11.025731 6.955509 4.763321 5.186053 7.106909 45 H 4.580354 6.837306 5.916033 7.076358 6.690146 46 H 4.597051 5.568404 4.472608 5.997434 3.810876 47 H 2.673520 8.950645 7.707332 9.120411 8.182285 48 H 2.674380 8.044860 6.685641 8.334511 6.073843 36 37 38 39 40 36 H 0.000000 37 H 1.772878 0.000000 38 H 3.978746 4.812762 0.000000 39 H 3.147520 4.692297 2.415776 0.000000 40 H 4.946874 6.145523 6.049913 4.949992 0.000000 41 H 4.506940 6.275260 4.770686 2.500494 4.298475 42 H 6.392992 7.164355 4.507597 5.346035 4.636542 43 H 6.816041 5.598689 6.649376 8.330827 9.346228 44 H 7.242532 8.325042 3.666383 4.653446 7.099386 45 H 7.995066 6.726504 7.455836 9.303228 11.180911 46 H 5.519076 4.925335 4.364071 5.997603 9.479029 47 H 9.726587 8.522066 8.816935 10.741797 13.282943 48 H 7.836420 7.202565 6.435172 8.065709 11.908362 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.472088 7.595916 0.000000 44 H 5.779181 4.165027 9.283452 0.000000 45 H 11.649441 9.216533 2.257642 10.094590 0.000000 46 H 8.466097 7.971179 4.789388 7.413703 4.295714 47 H 13.195767 11.109058 4.704762 11.264090 2.453967 48 H 10.508201 10.122935 6.341210 8.956821 4.958207 46 47 48 46 H 0.000000 47 H 4.956871 0.000000 48 H 2.481503 4.303754 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757979 0.0625778 0.0596927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5414477755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000007 -0.000046 0.000036 Rot= 1.000000 -0.000037 -0.000004 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3530 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2054. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1473 486. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760535 A.U. after 6 cycles NFock= 6 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 -0.000003882 0.000003464 -0.000005906 2 9 0.000000188 -0.000000825 -0.000005243 3 9 0.000005590 0.000001080 0.000003153 4 8 0.000013197 0.000001352 -0.000001953 5 7 0.000018262 0.000001149 0.000008261 6 7 0.000009422 0.000003263 -0.000009606 7 7 0.000001045 -0.000009227 -0.000008203 8 7 -0.000008902 -0.000000508 0.000001348 9 7 0.000005582 0.000005317 -0.000001900 10 6 -0.000006394 -0.000001399 0.000003045 11 6 -0.000002472 -0.000006731 -0.000001330 12 6 -0.000004138 0.000002110 0.000008262 13 6 0.000000632 0.000003449 -0.000011492 14 6 0.000001294 -0.000003038 -0.000007929 15 6 -0.000002823 -0.000007093 0.000015671 16 6 -0.000013038 -0.000005127 0.000011308 17 6 0.000001116 0.000000317 0.000002531 18 6 -0.000013084 0.000000133 -0.000004118 19 6 0.000017014 -0.000000146 0.000013154 20 6 -0.000004159 0.000001365 0.000003155 21 6 -0.000007601 -0.000002740 -0.000002998 22 6 0.000007153 -0.000006387 0.000000459 23 6 -0.000007772 0.000004081 -0.000015383 24 6 0.000004015 0.000001672 0.000002609 25 6 -0.000002140 0.000004548 0.000022389 26 6 0.000004651 -0.000002420 0.000004058 27 6 0.000000754 0.000004082 -0.000014332 28 6 0.000001114 -0.000003402 0.000008455 29 6 -0.000003604 0.000001306 -0.000001789 30 6 0.000003587 0.000005095 -0.000006545 31 6 -0.000013081 -0.000005595 0.000002654 32 1 0.000002417 0.000001553 -0.000002946 33 1 -0.000000318 -0.000003552 -0.000000983 34 1 0.000000989 0.000000225 -0.000000021 35 1 0.000000074 0.000001977 -0.000001909 36 1 0.000001371 0.000003241 -0.000000573 37 1 -0.000002340 0.000002687 -0.000001658 38 1 -0.000006281 0.000003867 -0.000001612 39 1 0.000000206 0.000001843 0.000000748 40 1 -0.000003080 -0.000001787 -0.000001408 41 1 -0.000001458 0.000002792 -0.000000749 42 1 0.000002861 0.000001345 0.000002916 43 1 0.000001175 -0.000004606 -0.000002343 44 1 0.000001499 -0.000001025 0.000004383 45 1 0.000000377 -0.000000950 -0.000003877 46 1 0.000002013 0.000001441 0.000001169 47 1 0.000000489 -0.000001037 -0.000001113 48 1 -0.000001521 0.000002843 -0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022389 RMS 0.000005826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011508 RMS 0.000002826 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= -1.87D-08 DEPred=-1.62D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.39D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00073 0.00279 0.00366 0.00491 0.00708 Eigenvalues --- 0.00797 0.00984 0.01295 0.01441 0.01529 Eigenvalues --- 0.01797 0.01823 0.02018 0.02062 0.02069 Eigenvalues --- 0.02073 0.02135 0.02142 0.02175 0.02181 Eigenvalues --- 0.02182 0.02185 0.02211 0.02215 0.02220 Eigenvalues --- 0.02238 0.02247 0.02270 0.02278 0.02287 Eigenvalues --- 0.02425 0.02475 0.02519 0.02876 0.03014 Eigenvalues --- 0.03888 0.04846 0.04949 0.05417 0.05621 Eigenvalues --- 0.05645 0.05705 0.05968 0.06063 0.06325 Eigenvalues --- 0.06833 0.08150 0.08579 0.09389 0.12802 Eigenvalues --- 0.14649 0.15609 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16063 0.16121 0.16291 0.16625 0.17080 Eigenvalues --- 0.17928 0.19015 0.20431 0.21988 0.22282 Eigenvalues --- 0.22710 0.22911 0.23503 0.24018 0.24237 Eigenvalues --- 0.24469 0.24740 0.24896 0.24981 0.25017 Eigenvalues --- 0.25188 0.25516 0.25854 0.25933 0.26794 Eigenvalues --- 0.27131 0.27893 0.28804 0.29467 0.30640 Eigenvalues --- 0.31965 0.33088 0.33583 0.34440 0.34482 Eigenvalues --- 0.34499 0.34620 0.34793 0.35108 0.35309 Eigenvalues --- 0.35401 0.35409 0.35474 0.35501 0.35536 Eigenvalues --- 0.35596 0.35634 0.35814 0.35937 0.36019 Eigenvalues --- 0.37032 0.41577 0.41774 0.42453 0.42826 Eigenvalues --- 0.43019 0.43983 0.45133 0.45525 0.46434 Eigenvalues --- 0.46769 0.46978 0.47540 0.47635 0.47774 Eigenvalues --- 0.48668 0.48805 0.49297 0.50920 0.52672 Eigenvalues --- 0.53318 0.54531 0.56421 0.57420 0.62369 Eigenvalues --- 0.63385 0.67627 1.27981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.74305555D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55338 -0.55338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049502 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30281 -0.00001 -0.00004 -0.00001 -0.00006 3.30275 R2 3.23369 0.00000 0.00001 0.00000 0.00001 3.23370 R3 2.55306 -0.00000 -0.00001 -0.00001 -0.00001 2.55304 R4 2.52978 -0.00001 0.00001 -0.00001 0.00001 2.52978 R5 2.65253 0.00001 0.00001 0.00001 0.00003 2.65255 R6 1.84524 0.00000 0.00001 0.00000 0.00001 1.84525 R7 2.54992 -0.00000 0.00002 -0.00000 0.00001 2.54993 R8 2.73586 -0.00001 0.00000 -0.00001 -0.00001 2.73585 R9 2.53463 0.00001 -0.00001 0.00001 -0.00000 2.53462 R10 2.45246 0.00001 0.00000 0.00001 0.00001 2.45247 R11 2.60061 -0.00000 -0.00001 -0.00000 -0.00001 2.60060 R12 2.49987 0.00001 0.00000 0.00001 0.00001 2.49988 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55563 -0.00000 -0.00001 -0.00000 -0.00002 2.55561 R15 2.19676 0.00001 -0.00000 0.00000 -0.00000 2.19676 R16 2.94805 0.00000 -0.00002 0.00001 -0.00001 2.94803 R17 2.92104 0.00001 0.00001 0.00000 0.00001 2.92105 R18 2.89772 0.00000 0.00001 0.00000 0.00001 2.89773 R19 2.89047 0.00000 0.00001 0.00000 0.00001 2.89048 R20 2.84301 0.00000 0.00001 0.00000 0.00001 2.84302 R21 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63607 0.00001 0.00002 0.00001 0.00002 2.63609 R25 2.63849 -0.00000 -0.00001 -0.00000 -0.00002 2.63847 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61642 -0.00001 -0.00000 -0.00001 -0.00001 2.61641 R30 2.62867 0.00000 0.00001 0.00000 0.00001 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00001 0.00000 0.00001 2.59429 R33 2.77714 0.00001 0.00001 0.00001 0.00002 2.77716 R34 2.62028 0.00001 0.00000 0.00001 0.00002 2.62030 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61862 -0.00000 -0.00001 -0.00000 -0.00002 2.61861 R37 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R38 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R39 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65042 0.00000 0.00000 0.00000 0.00001 2.65043 R41 2.64961 0.00001 0.00000 0.00001 0.00001 2.64962 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61623 -0.00000 -0.00001 -0.00000 -0.00001 2.61622 R44 2.05037 -0.00000 0.00000 -0.00000 0.00000 2.05037 R45 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00001 2.04888 R47 2.64972 0.00001 0.00000 0.00001 0.00001 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00001 0.00000 -0.00000 2.64760 R50 2.05009 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003101 0.000006 NO RMS Displacement 0.000495 0.000004 NO Predicted change in Energy=-8.715274D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747948 -1.707519 2.571098 2 9 0 -3.564481 -1.105456 1.741235 3 9 0 -7.000348 -1.093287 -1.429704 4 8 0 -0.861821 0.275079 -1.258632 5 7 0 -2.122032 2.034095 0.721000 6 7 0 1.547075 -1.025409 0.236533 7 7 0 -1.818384 2.732991 -0.392612 8 7 0 -3.500276 3.733594 0.723865 9 7 0 8.640019 0.952350 -1.672094 10 6 0 -1.551573 -0.214239 -0.138318 11 6 0 -0.886472 -1.567035 0.263287 12 6 0 -1.423375 0.801734 1.019573 13 6 0 -3.028347 -0.455060 -0.473726 14 6 0 -0.803140 -2.518524 -0.931421 15 6 0 0.476592 -1.388036 0.874368 16 6 0 -3.962204 -0.885270 0.469006 17 6 0 -3.505933 -0.253490 -1.770147 18 6 0 2.647526 -0.971415 1.061129 19 6 0 -5.298006 -1.106769 0.179989 20 6 0 -4.838078 -0.462786 -2.111590 21 6 0 -3.126828 2.641134 1.369753 22 6 0 2.399811 -1.309400 2.368452 23 6 0 -5.713458 -0.886315 -1.124413 24 6 0 3.942069 -0.567560 0.494727 25 6 0 -2.674666 3.740332 -0.347225 26 6 0 5.121571 -0.596293 1.253071 27 6 0 4.007331 -0.140172 -0.839072 28 6 0 6.330028 -0.206183 0.701593 29 6 0 5.211086 0.251582 -1.401866 30 6 0 6.381757 0.221637 -0.632725 31 6 0 7.626763 0.624436 -1.206122 32 1 0 -1.531103 -2.011534 1.028054 33 1 0 -0.364568 1.030104 1.166823 34 1 0 -1.837410 0.404573 1.946383 35 1 0 -0.144770 -2.105358 -1.696941 36 1 0 -1.793237 -2.678724 -1.365862 37 1 0 -0.405819 -3.485708 -0.612903 38 1 0 -1.054121 1.230396 -1.320880 39 1 0 -2.797606 0.069745 -2.524640 40 1 0 -5.986390 -1.439205 0.947709 41 1 0 -5.196857 -0.303344 -3.122100 42 1 0 -3.541573 2.262703 2.293773 43 1 0 3.082658 -1.341838 3.205395 44 1 0 -2.694484 4.502806 -1.113817 45 1 0 5.102668 -0.932483 2.284510 46 1 0 3.095590 -0.119326 -1.425436 47 1 0 7.237017 -0.233023 1.295999 48 1 0 5.251447 0.582287 -2.434305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432629 0.000000 3 F 8.741842 4.675488 0.000000 4 O 4.603138 4.267253 6.291518 0.000000 5 N 5.065503 3.602543 6.180939 2.932782 0.000000 6 N 2.560092 5.329028 8.708581 3.119225 4.801835 7 N 5.923493 4.726080 6.524470 2.776029 1.349366 8 N 7.146005 4.945257 6.339333 4.780488 2.188118 9 N 9.346891 12.838817 15.775439 9.534916 11.077853 10 C 3.854688 2.894613 5.668294 1.403671 2.473632 11 C 2.831441 3.093399 6.361614 2.389608 3.834611 12 C 3.663089 2.956773 6.379082 2.404771 1.447750 13 C 5.009991 2.369917 4.134975 2.417233 2.905970 14 C 3.915513 4.094491 6.378478 2.813312 5.019592 15 C 1.747740 4.142654 7.829448 3.017779 4.299692 16 C 5.223067 1.351012 3.588689 3.734102 3.460119 17 C 6.249489 3.613735 3.610000 2.744515 3.654318 18 C 2.535794 6.250563 9.964968 4.387546 5.647784 19 C 6.529308 2.332938 2.342918 4.864038 4.499392 20 C 7.394634 4.108447 2.353277 4.133110 4.651331 21 C 5.947092 3.790313 6.065230 4.199629 1.341265 22 C 1.711202 6.000647 10.140793 5.128797 5.860044 23 C 7.488722 3.588602 1.338703 4.990514 4.983240 24 C 3.976585 7.628329 11.122783 5.182824 6.602510 25 C 7.064699 5.351177 6.576257 4.015601 2.087523 26 C 4.701126 8.714645 12.425184 6.547436 7.724754 27 C 4.970855 8.057424 11.064640 4.904804 6.688075 28 C 6.075251 9.989537 13.528796 7.469725 8.743943 29 C 6.288252 9.419724 12.285299 6.074641 7.839549 30 C 6.762095 10.311378 13.470150 7.270766 8.799546 31 C 8.186788 11.701426 14.729322 8.495932 10.036929 32 H 2.769022 2.337569 6.066004 3.302343 4.100072 33 H 3.271737 3.889731 7.435342 2.588466 2.072543 34 H 3.396363 2.303269 6.348029 3.352710 2.058619 35 H 4.378513 4.951290 6.935031 2.524432 5.185660 36 H 4.785448 3.907240 5.443500 3.099029 5.164664 37 H 3.825048 4.602685 7.062482 3.842970 5.932361 38 H 5.198681 4.597245 6.385058 0.976465 2.440418 39 H 6.457257 4.490755 4.496062 2.322111 3.853471 40 H 6.932438 2.570353 2.607654 5.836772 5.200814 41 H 8.350145 5.192309 2.596305 4.753906 5.448631 42 H 5.851458 3.413257 6.090162 4.873531 2.130956 43 H 2.446820 6.810587 11.100133 6.172591 6.682660 44 H 7.999817 6.353017 7.067992 4.610130 3.128704 45 H 4.432426 8.685882 12.661131 7.041818 7.965014 46 H 4.899598 7.440215 10.142810 3.980513 6.038873 47 H 6.775547 10.845817 14.521435 8.507379 9.646878 48 H 7.111875 9.899707 12.406581 6.232867 8.150576 6 7 8 9 10 6 N 0.000000 7 N 5.084064 0.000000 8 N 6.954232 2.253106 0.000000 9 N 7.606855 10.685783 12.683166 0.000000 10 C 3.224923 2.970189 4.486222 10.372172 0.000000 11 C 2.493236 4.448470 5.927965 10.042263 1.560032 12 C 3.574237 2.424882 3.605102 10.418237 1.545751 13 C 4.665217 3.410903 4.381981 11.813876 1.533413 14 C 3.019440 5.375821 7.007388 10.088053 2.549293 15 C 1.297793 4.884160 6.486079 8.865857 2.552799 16 C 5.515962 4.293037 4.648896 12.914225 2.574931 17 C 5.491403 3.696552 4.702868 12.206057 2.546356 18 C 1.376179 5.981667 7.748956 6.861586 4.432203 19 C 6.845797 5.213386 5.191989 14.210515 3.864413 20 C 6.826448 4.720850 5.238236 13.559309 3.841444 21 C 6.047569 2.196906 1.322915 12.270433 3.592891 22 C 2.313632 6.462010 7.933944 7.770569 4.805903 23 C 7.388292 5.367170 5.445903 14.481124 4.329591 24 C 2.451996 6.698047 8.598891 5.392215 5.541271 25 C 6.393446 1.322881 1.352371 11.728181 4.116262 26 C 3.740924 7.871174 9.662516 4.830566 6.827355 27 C 2.827265 6.511017 8.591448 4.832115 5.603387 28 C 4.874839 8.731131 10.590430 3.508939 7.926232 29 C 4.211892 7.522595 9.619301 3.510226 6.895440 30 C 5.068026 8.579445 10.574911 2.591135 7.960663 31 C 6.462650 9.711777 11.713356 1.162474 9.278224 32 H 3.327781 4.960982 6.080844 10.932847 2.142688 33 H 2.957187 2.728597 4.163860 9.441827 2.158880 34 H 4.052551 3.300422 3.916893 11.098196 2.193310 35 H 2.786925 5.283170 7.156331 9.301760 2.825726 36 H 4.056945 5.498591 6.956921 11.051304 2.763865 37 H 3.253983 6.380916 7.967492 10.131409 3.498641 38 H 3.778942 1.924467 4.053474 9.704484 1.932066 39 H 5.263049 3.549267 4.946747 11.503265 2.706987 40 H 7.578264 6.047805 5.743581 15.050407 4.727324 41 H 7.568514 5.299388 5.828096 13.969195 4.711580 42 H 6.398301 3.226022 2.151706 12.877745 4.001301 43 H 3.357423 7.319160 8.674850 7.741929 5.824774 44 H 7.097564 2.102363 2.148967 11.890684 4.950592 45 H 4.104277 8.276693 9.910526 5.632066 7.117928 46 H 2.445613 5.774910 7.935360 5.652435 4.823050 47 H 5.841728 9.677239 11.460840 3.490430 8.904883 48 H 4.841532 7.666587 9.823310 3.492898 7.224064 11 12 13 14 15 11 C 0.000000 12 C 2.543875 0.000000 13 C 2.523352 2.526936 0.000000 14 C 1.529576 3.900664 3.069026 0.000000 15 C 1.504462 2.902766 3.869418 2.485275 0.000000 16 C 3.157095 3.097541 1.394960 3.822094 4.485533 17 C 3.566767 3.637731 1.396219 3.624766 4.913366 18 C 3.671575 4.440498 5.902367 4.274447 2.218425 19 C 4.436261 4.400006 2.450187 4.840672 5.822993 20 C 4.740737 4.802435 2.440857 4.679699 6.165853 21 C 4.894093 2.531358 3.604792 6.108764 5.428099 22 C 3.911234 4.570898 6.186499 4.755001 2.436645 23 C 5.068420 5.084388 2.796283 5.178087 6.524076 24 C 4.936327 5.562231 7.038271 5.325144 3.581457 25 C 5.633693 3.474078 4.212173 6.558748 6.141895 26 C 6.165922 6.696664 8.332042 6.600694 4.727166 27 C 5.215404 5.816727 7.052191 5.367095 4.118149 28 C 7.356759 7.825105 9.435173 7.674356 5.974056 29 C 6.577257 7.083933 8.321601 6.638201 5.503183 30 C 7.538524 7.999168 9.435744 7.695482 6.303440 31 C 8.912737 9.321488 10.734667 9.000939 7.713846 32 H 1.094530 2.815342 2.630531 2.150933 2.107892 33 H 2.798909 1.093118 3.463066 4.145809 2.576913 34 H 2.761219 1.090018 2.830940 4.230362 3.117253 35 H 2.163887 4.179170 3.540446 1.090952 2.740852 36 H 2.170760 4.235644 2.695567 1.093021 3.440440 37 H 2.163340 4.699208 4.010218 1.093052 2.718612 38 H 3.219209 2.407866 2.730568 3.777442 3.744112 39 H 3.755531 3.871145 2.129533 3.635296 4.939509 40 H 5.147226 5.084100 3.426227 5.618019 6.463600 41 H 5.624693 5.710851 3.426272 5.386172 7.023983 42 H 5.083240 2.871373 3.912632 6.384436 5.611440 43 H 4.945777 5.447665 7.187955 5.796315 3.496770 44 H 6.481380 4.457017 5.010151 7.273893 6.979299 45 H 6.352779 6.869994 8.599373 6.909146 4.857634 46 H 4.561191 5.219910 6.206535 4.604378 3.709161 47 H 8.296817 8.726370 10.419162 8.650378 6.871330 48 H 7.040642 7.518689 8.571753 6.966470 6.134226 16 17 18 19 20 16 C 0.000000 17 C 2.370893 0.000000 18 C 6.636759 6.811505 0.000000 19 C 1.384542 2.782560 7.995386 0.000000 20 C 2.757738 1.391042 8.146110 2.424373 0.000000 21 C 3.734264 4.287370 6.818279 4.491807 4.968143 22 C 6.653046 7.288399 1.372841 8.005423 8.554213 23 C 2.367673 2.385499 8.642332 1.386602 1.385708 24 C 7.910698 7.791086 1.469609 9.261144 9.159413 25 C 4.870337 4.320455 7.246361 5.536628 5.045744 26 C 9.122129 9.148289 2.509672 10.487119 10.513485 27 C 8.110470 7.571583 2.480080 9.410743 8.942294 28 C 10.317233 10.141887 3.778315 11.674515 11.519828 29 C 9.430899 8.739402 3.759509 10.713934 10.099491 30 C 10.461195 9.964231 4.270479 11.783125 11.337556 31 C 11.806330 11.181494 5.699120 13.113658 12.544886 32 H 2.737017 3.849754 4.306260 3.965775 4.815815 33 H 4.135045 4.487937 3.618006 5.466157 5.743605 34 H 2.891555 4.126695 4.774062 4.168936 5.120885 35 H 4.555518 3.838253 4.085302 5.574574 4.989701 36 H 3.359707 2.996420 5.340933 4.140543 3.838951 37 H 4.536593 4.625706 4.294993 5.497410 5.570371 38 H 4.017049 2.900886 4.921801 5.072031 4.220239 39 H 3.351157 1.084190 6.602364 3.866678 2.148889 40 H 2.152516 3.865918 8.647323 1.083411 3.410473 41 H 3.841750 2.165522 8.915159 3.399929 1.084101 42 H 3.662846 4.779953 7.091113 4.348159 5.340079 43 H 7.571418 8.327668 2.219106 8.913129 9.580247 44 H 5.757066 4.869453 7.952016 6.318195 5.499786 45 H 9.245010 9.539879 2.743337 10.612888 10.879556 46 H 7.347656 6.611878 2.666425 8.602609 7.970687 47 H 11.248641 11.171958 4.654440 12.614900 12.548800 48 H 9.771096 8.822207 4.627359 10.999018 10.148637 21 22 23 24 25 21 C 0.000000 22 C 6.866430 0.000000 23 C 5.035317 8.843316 0.000000 24 C 7.812215 2.537663 9.795531 0.000000 25 C 2.088229 7.656697 5.589645 7.940277 0.000000 26 C 8.861751 3.026644 11.096594 1.402546 9.063585 27 C 7.969366 3.773516 9.753557 1.402119 7.742694 28 C 9.898777 4.409322 12.200100 2.423992 9.887341 29 C 9.105638 4.955324 10.987149 2.424554 8.687274 30 C 10.013844 5.216036 12.155803 2.801082 9.720161 31 C 11.240193 6.621052 13.425742 4.229741 10.796571 32 H 4.930559 4.212094 4.836459 5.685517 6.023544 33 H 3.204166 3.815624 6.126422 4.642345 3.869654 34 H 2.645242 4.590194 5.110766 6.037775 4.133874 35 H 6.389559 4.861672 5.729235 4.885743 6.511083 36 H 6.128861 5.779429 4.317310 6.388469 6.558873 37 H 6.990923 4.636416 5.932075 5.352248 7.578516 38 H 3.677744 5.656092 5.121375 5.611683 3.142284 39 H 4.678325 7.270318 3.372963 7.412554 4.269596 40 H 5.000438 8.506687 2.161913 9.976936 6.282672 41 H 5.756016 9.426965 2.144175 9.832152 5.514771 42 H 1.081220 6.932931 5.130049 8.200723 3.147981 43 H 7.602064 1.080651 9.814602 2.947171 8.461462 44 H 3.133826 8.477014 6.177130 8.505284 1.081399 45 H 9.018433 2.730303 11.340700 2.164136 9.447124 46 H 7.358785 4.036579 8.847498 2.145802 7.025337 47 H 10.755255 5.070238 13.190906 3.407439 10.804129 48 H 9.428956 5.897185 11.140097 3.408203 8.783645 26 27 28 29 30 26 C 0.000000 27 C 2.413843 0.000000 28 C 1.384443 2.787997 0.000000 29 C 2.788476 1.385365 2.426133 0.000000 30 C 2.411080 2.410682 1.402180 1.401052 0.000000 31 C 3.716692 3.717478 2.451698 2.452108 1.428660 32 H 6.805263 6.136970 8.072375 7.515538 8.388003 33 H 5.722790 4.950420 6.823670 6.188068 7.028862 34 H 7.064689 6.497422 8.284296 7.804836 8.616262 35 H 6.222073 4.673097 7.161204 5.858962 7.010209 36 H 7.681789 6.353608 8.739294 7.592662 8.705177 37 H 6.510193 5.542531 7.606236 6.792600 7.734080 38 H 6.935501 5.265822 7.789725 6.341723 7.535478 39 H 8.799322 7.013727 9.684958 8.089056 9.373533 40 H 11.144080 10.234965 12.380431 11.565583 12.578840 41 H 11.211507 9.484509 12.144922 10.563731 11.854826 42 H 9.181883 8.519065 10.299463 9.711405 10.545275 43 H 2.919686 4.319344 4.254897 5.319403 5.297138 44 H 9.627755 8.157637 10.339831 8.980752 10.046791 45 H 1.085010 3.403569 2.130622 3.873388 3.387967 46 H 3.392123 1.084218 3.872129 2.147894 3.397579 47 H 2.146840 3.872728 1.084744 3.408478 2.158277 48 H 3.873327 2.148149 3.408647 1.084861 2.157165 31 32 33 34 35 31 C 0.000000 32 H 9.788073 0.000000 33 H 8.346066 3.260617 0.000000 34 H 9.977835 2.602830 1.779962 0.000000 35 H 8.251631 3.058810 4.252126 4.736939 0.000000 36 H 9.983625 2.498938 4.712854 4.525443 1.776458 37 H 9.042542 2.476326 4.854038 4.871722 1.774444 38 H 8.702764 4.031762 2.589259 3.459845 3.477872 39 H 10.522055 4.307829 4.524252 4.585207 3.528980 40 H 13.936123 4.492616 6.144133 4.648753 6.446894 41 H 12.999114 5.794778 6.597269 6.121809 5.549947 42 H 11.817991 4.890106 3.589244 2.545093 6.822318 43 H 6.631486 5.145493 4.654595 5.370488 5.918797 44 H 11.026260 6.955407 4.763348 5.186030 7.106962 45 H 4.580345 6.837393 5.915374 7.075785 6.690530 46 H 4.597043 5.568335 4.473667 5.998177 3.810246 47 H 2.673527 8.950688 7.706898 9.120020 8.182549 48 H 2.674385 8.044801 6.686426 8.335101 6.073410 36 37 38 39 40 36 H 0.000000 37 H 1.772879 0.000000 38 H 3.978634 4.812812 0.000000 39 H 3.147317 4.692188 2.415758 0.000000 40 H 4.946872 6.145441 6.049838 4.949997 0.000000 41 H 4.506820 6.275153 4.770641 2.500512 4.298475 42 H 6.392754 7.164213 4.507637 5.345994 4.636070 43 H 6.816011 5.598665 6.649548 8.330869 9.346350 44 H 7.242247 8.324978 3.666379 4.653287 7.098875 45 H 7.995504 6.727361 7.455396 9.303049 11.180832 46 H 5.518577 4.924693 4.364949 5.997813 9.479254 47 H 9.726893 8.522723 8.816611 10.741630 13.282871 48 H 7.836028 7.202135 6.435833 8.065861 11.908544 41 42 43 44 45 41 H 0.000000 42 H 6.217415 0.000000 43 H 10.472155 7.596329 0.000000 44 H 5.778767 4.165008 9.283901 0.000000 45 H 11.649355 9.215867 2.257441 10.093888 0.000000 46 H 8.466239 7.972359 4.789499 7.415266 4.295729 47 H 13.195672 11.108655 4.704674 11.263659 2.453945 48 H 10.508304 10.124017 6.341302 8.958347 4.958213 46 47 48 46 H 0.000000 47 H 4.956870 0.000000 48 H 2.481491 4.303764 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758108 0.0625760 0.0596924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5462489731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000009 -0.000007 0.000002 Rot= 1.000000 -0.000015 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3527 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760536 A.U. after 6 cycles NFock= 6 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 0.000004068 -0.000008895 0.000002150 2 9 0.000000397 -0.000002193 -0.000001445 3 9 0.000007153 0.000001664 0.000002588 4 8 0.000004065 0.000001889 0.000001697 5 7 0.000009931 -0.000010830 -0.000004625 6 7 0.000004589 -0.000002401 -0.000010361 7 7 0.000009090 0.000007253 0.000013807 8 7 -0.000002328 0.000006678 0.000008401 9 7 0.000007678 0.000004703 -0.000003432 10 6 -0.000003550 0.000004258 -0.000004636 11 6 -0.000001924 -0.000006670 -0.000000715 12 6 -0.000005090 -0.000000890 0.000009742 13 6 0.000002954 0.000001597 0.000002861 14 6 0.000001944 0.000000528 -0.000003260 15 6 -0.000004163 0.000005376 0.000002825 16 6 -0.000007601 -0.000001094 -0.000000800 17 6 -0.000001593 -0.000000333 -0.000000804 18 6 -0.000002930 -0.000005656 -0.000002597 19 6 0.000012304 -0.000000860 0.000009415 20 6 0.000002915 0.000003357 0.000001274 21 6 -0.000003604 0.000002796 0.000003555 22 6 -0.000001004 0.000003630 -0.000001103 23 6 -0.000012645 0.000000609 -0.000008255 24 6 0.000000228 0.000000911 0.000000616 25 6 -0.000011979 -0.000006579 -0.000001649 26 6 0.000000226 -0.000003726 0.000004353 27 6 0.000001038 0.000002527 -0.000006692 28 6 0.000006746 -0.000000597 0.000002795 29 6 -0.000003558 0.000002503 -0.000004714 30 6 0.000002312 0.000002226 -0.000002315 31 6 -0.000013600 -0.000003506 0.000004493 32 1 -0.000000908 0.000000954 -0.000003287 33 1 -0.000000378 -0.000003180 -0.000000493 34 1 0.000002577 -0.000000161 -0.000000387 35 1 0.000000610 0.000001560 -0.000002911 36 1 0.000001767 0.000002155 -0.000000711 37 1 -0.000000798 0.000001938 -0.000002166 38 1 -0.000005080 -0.000001531 -0.000000717 39 1 -0.000000522 0.000002541 0.000000067 40 1 -0.000002468 -0.000001283 -0.000001634 41 1 -0.000001272 0.000002728 -0.000000174 42 1 0.000003620 -0.000003131 0.000001804 43 1 -0.000000463 -0.000003141 -0.000001371 44 1 0.000001172 0.000000410 0.000004888 45 1 0.000000552 -0.000000672 -0.000004811 46 1 0.000000482 0.000001142 0.000000731 47 1 -0.000000311 -0.000000994 -0.000002032 48 1 -0.000000650 0.000002391 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013807 RMS 0.000004472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008912 RMS 0.000002220 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= -7.04D-09 DEPred=-8.72D-09 R= 8.08D-01 Trust test= 8.08D-01 RLast= 2.13D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00274 0.00360 0.00501 0.00640 Eigenvalues --- 0.00797 0.00984 0.01314 0.01318 0.01521 Eigenvalues --- 0.01801 0.01826 0.01972 0.02060 0.02073 Eigenvalues --- 0.02095 0.02135 0.02142 0.02176 0.02181 Eigenvalues --- 0.02182 0.02188 0.02211 0.02215 0.02219 Eigenvalues --- 0.02239 0.02247 0.02271 0.02278 0.02287 Eigenvalues --- 0.02424 0.02483 0.02525 0.02898 0.03865 Eigenvalues --- 0.04244 0.04892 0.05007 0.05512 0.05623 Eigenvalues --- 0.05701 0.05857 0.06074 0.06173 0.06385 Eigenvalues --- 0.06846 0.08181 0.08567 0.09391 0.12741 Eigenvalues --- 0.14690 0.15702 0.15957 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16071 0.16111 0.16333 0.16686 0.17230 Eigenvalues --- 0.17949 0.19020 0.21166 0.21993 0.22280 Eigenvalues --- 0.22701 0.23066 0.23475 0.24077 0.24240 Eigenvalues --- 0.24427 0.24737 0.24853 0.24984 0.25014 Eigenvalues --- 0.25188 0.25440 0.25865 0.26192 0.26848 Eigenvalues --- 0.27451 0.27870 0.28882 0.29558 0.31137 Eigenvalues --- 0.31902 0.33254 0.33555 0.34437 0.34479 Eigenvalues --- 0.34523 0.34587 0.34790 0.35106 0.35279 Eigenvalues --- 0.35399 0.35409 0.35477 0.35495 0.35541 Eigenvalues --- 0.35622 0.35747 0.35801 0.35942 0.36090 Eigenvalues --- 0.37029 0.41542 0.41738 0.42448 0.42897 Eigenvalues --- 0.43241 0.44092 0.45148 0.45586 0.46404 Eigenvalues --- 0.46769 0.46934 0.47520 0.47632 0.47762 Eigenvalues --- 0.48763 0.48891 0.48959 0.49769 0.52646 Eigenvalues --- 0.53435 0.54166 0.56586 0.57624 0.62166 Eigenvalues --- 0.63509 0.66314 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.54663876D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24735 -0.24735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021964 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30275 0.00000 -0.00001 -0.00000 -0.00002 3.30273 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23371 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00001 2.55304 R4 2.52978 -0.00001 0.00000 -0.00001 -0.00001 2.52978 R5 2.65255 -0.00000 0.00001 0.00001 0.00001 2.65257 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73585 -0.00000 -0.00000 -0.00000 -0.00001 2.73585 R9 2.53462 0.00001 -0.00000 0.00000 0.00000 2.53463 R10 2.45247 0.00001 0.00000 0.00001 0.00001 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00001 2.60059 R12 2.49988 0.00000 0.00000 0.00000 0.00001 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55561 0.00000 -0.00000 -0.00000 -0.00001 2.55561 R15 2.19676 0.00001 -0.00000 0.00000 0.00000 2.19676 R16 2.94803 0.00000 -0.00000 0.00001 0.00000 2.94804 R17 2.92105 0.00001 0.00000 0.00001 0.00001 2.92106 R18 2.89773 -0.00000 0.00000 -0.00000 0.00000 2.89773 R19 2.89048 -0.00000 0.00000 0.00000 0.00000 2.89048 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63609 0.00000 0.00001 0.00001 0.00001 2.63611 R25 2.63847 0.00000 -0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61641 -0.00001 -0.00000 -0.00001 -0.00001 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00001 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59430 R33 2.77716 0.00000 0.00000 0.00000 0.00001 2.77717 R34 2.62030 0.00001 0.00000 0.00001 0.00001 2.62031 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 -0.00000 -0.00001 2.61860 R37 2.04865 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00001 2.65043 R41 2.64962 0.00000 0.00000 0.00001 0.00001 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61621 R44 2.05037 -0.00000 0.00000 -0.00000 -0.00000 2.05037 R45 2.61796 -0.00000 -0.00000 -0.00000 -0.00000 2.61796 R46 2.04888 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00001 0.00001 2.64975 R48 2.04987 -0.00000 0.00000 -0.00000 0.00000 2.04987 R49 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69978 -0.00001 -0.00000 -0.00001 -0.00001 2.69977 A1 1.56318 -0.00000 0.00000 -0.00000 0.00000 1.56318 A2 1.87041 -0.00000 -0.00000 -0.00001 -0.00002 1.87040 A3 2.09728 0.00001 -0.00000 0.00002 0.00001 2.09729 A4 1.91064 -0.00000 0.00000 -0.00001 -0.00001 1.91064 A5 2.27447 -0.00000 -0.00000 -0.00001 -0.00001 2.27446 A6 1.95633 -0.00000 -0.00000 -0.00001 -0.00001 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79103 -0.00001 -0.00000 -0.00001 -0.00001 1.79103 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90497 0.00000 -0.00001 -0.00000 -0.00001 1.90496 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91958 -0.00000 0.00000 -0.00001 -0.00000 1.91958 A13 1.90786 -0.00000 0.00000 -0.00000 0.00000 1.90786 A14 1.92511 0.00000 -0.00000 0.00001 0.00001 1.92512 A15 1.94076 0.00000 -0.00000 0.00001 0.00001 1.94076 A16 1.96889 -0.00000 0.00000 -0.00000 -0.00000 1.96889 A17 1.85557 -0.00000 0.00000 -0.00001 -0.00001 1.85556 A18 1.91974 -0.00000 0.00000 -0.00001 -0.00001 1.91974 A19 1.90203 0.00000 -0.00000 0.00001 0.00001 1.90204 A20 1.87352 0.00000 -0.00001 0.00000 -0.00000 1.87351 A21 1.94440 0.00000 -0.00000 -0.00000 -0.00000 1.94440 A22 1.89376 0.00000 0.00000 0.00001 0.00001 1.89377 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87779 A24 1.89500 -0.00000 -0.00000 -0.00002 -0.00002 1.89498 A25 1.94543 0.00000 0.00000 0.00001 0.00001 1.94545 A26 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 -0.00001 -0.00000 -0.00001 2.14757 A28 2.10580 -0.00000 0.00001 0.00000 0.00001 2.10581 A29 2.02978 -0.00000 0.00000 0.00000 0.00001 2.02979 A30 1.92343 0.00000 -0.00000 0.00001 0.00000 1.92343 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00001 1.93079 A32 1.92051 -0.00000 -0.00000 -0.00001 -0.00001 1.92050 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A34 1.89676 0.00000 0.00000 0.00000 0.00001 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00001 0.00001 1.98248 A37 2.10976 0.00000 -0.00000 0.00001 0.00001 2.10977 A38 2.19068 -0.00000 -0.00000 -0.00002 -0.00002 2.19066 A39 2.08241 -0.00000 -0.00000 -0.00000 -0.00000 2.08241 A40 2.04264 0.00000 0.00000 0.00000 0.00001 2.04264 A41 2.15814 0.00000 -0.00000 -0.00000 -0.00001 2.15813 A42 2.13384 0.00000 -0.00000 0.00000 0.00000 2.13384 A43 2.05526 0.00000 -0.00000 0.00000 0.00000 2.05526 A44 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A45 2.00055 0.00000 0.00000 0.00001 0.00001 2.00056 A46 2.07628 0.00000 0.00000 0.00000 0.00001 2.07629 A47 2.20634 -0.00000 -0.00000 -0.00001 -0.00001 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11086 0.00000 0.00000 0.00001 0.00001 2.11087 A50 2.12353 -0.00000 -0.00000 -0.00001 -0.00002 2.12351 A51 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06700 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92737 0.00000 0.00000 0.00001 0.00001 1.92738 A55 2.14399 -0.00001 0.00001 -0.00001 -0.00000 2.14399 A56 2.21179 0.00000 -0.00001 -0.00000 -0.00001 2.21178 A57 1.92222 0.00000 -0.00000 -0.00000 -0.00001 1.92221 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25350 0.00000 0.00000 0.00000 0.00001 2.25350 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00001 2.06913 A61 2.08525 0.00000 0.00000 0.00000 0.00001 2.08526 A62 2.12879 -0.00000 0.00000 0.00000 0.00000 2.12879 A63 2.12560 -0.00000 0.00000 -0.00001 -0.00001 2.12559 A64 2.08449 -0.00000 0.00000 0.00000 0.00000 2.08449 A65 2.07310 0.00000 -0.00000 0.00001 0.00001 2.07311 A66 2.00263 0.00000 0.00000 0.00000 0.00001 2.00264 A67 2.12286 -0.00000 -0.00001 -0.00001 -0.00001 2.12284 A68 2.15768 0.00000 0.00000 0.00001 0.00001 2.15769 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10938 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07280 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07280 -0.00000 0.00000 -0.00000 -0.00000 2.07280 A74 2.10081 0.00000 -0.00000 0.00000 0.00000 2.10081 A75 2.09121 -0.00000 0.00000 -0.00001 -0.00000 2.09120 A76 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09090 -0.00000 0.00000 -0.00000 -0.00000 2.09090 A79 2.10034 0.00000 -0.00000 0.00000 -0.00000 2.10034 A80 2.09194 0.00000 0.00000 0.00000 0.00001 2.09195 A81 2.09220 0.00000 -0.00000 0.00001 0.00001 2.09221 A82 2.09451 -0.00000 0.00000 -0.00001 -0.00001 2.09451 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14109 -0.00000 -0.00000 -0.00001 -0.00001 3.14108 A85 3.14128 -0.00000 -0.00001 0.00000 -0.00001 3.14127 D1 0.00647 0.00000 -0.00003 0.00012 0.00009 0.00656 D2 3.12410 0.00000 -0.00002 0.00004 0.00002 3.12412 D3 -0.00430 -0.00000 0.00004 -0.00011 -0.00007 -0.00437 D4 3.13354 -0.00000 0.00004 -0.00004 0.00000 3.13355 D5 -2.80476 -0.00000 -0.00003 -0.00017 -0.00020 -2.80497 D6 -0.72473 -0.00001 -0.00003 -0.00018 -0.00021 -0.72494 D7 1.39733 -0.00000 -0.00003 -0.00017 -0.00021 1.39712 D8 3.10385 -0.00001 -0.00002 -0.00016 -0.00018 3.10367 D9 0.00085 -0.00001 0.00004 -0.00015 -0.00011 0.00074 D10 -0.98874 -0.00000 0.00002 0.00001 0.00003 -0.98871 D11 1.09645 -0.00000 0.00001 -0.00001 0.00001 1.09646 D12 -3.12595 -0.00000 0.00002 -0.00000 0.00002 -3.12593 D13 2.10513 0.00000 -0.00006 -0.00000 -0.00006 2.10507 D14 -2.09286 -0.00000 -0.00006 -0.00002 -0.00007 -2.09294 D15 -0.03208 -0.00000 -0.00006 -0.00001 -0.00007 -0.03215 D16 -0.00605 0.00000 -0.00003 0.00010 0.00007 -0.00598 D17 -3.14037 0.00000 -0.00000 0.00007 0.00007 -3.14030 D18 -3.10388 0.00000 0.00004 0.00011 0.00015 -3.10373 D19 0.04498 0.00000 0.00006 0.00008 0.00014 0.04513 D20 -0.00669 -0.00000 0.00002 -0.00009 -0.00008 -0.00676 D21 -3.12301 -0.00000 0.00000 -0.00001 -0.00001 -3.12302 D22 0.00331 -0.00000 0.00001 0.00001 0.00002 0.00333 D23 -3.13455 0.00000 -0.00001 0.00003 0.00002 -3.13453 D24 0.00465 0.00001 -0.00005 0.00016 0.00012 0.00477 D25 3.14131 0.00000 -0.00001 0.00002 0.00001 3.14132 D26 0.00824 0.00000 -0.00000 0.00000 0.00000 0.00824 D27 -3.14098 0.00000 -0.00003 0.00003 0.00001 -3.14097 D28 -0.00814 -0.00000 0.00003 -0.00011 -0.00008 -0.00822 D29 3.13849 0.00000 -0.00001 0.00004 0.00003 3.13852 D30 -0.91712 0.00000 -0.00002 0.00007 0.00005 -0.91706 D31 1.24918 0.00000 -0.00002 0.00007 0.00005 1.24923 D32 -2.98512 0.00000 -0.00002 0.00006 0.00004 -2.98508 D33 -2.98774 0.00000 -0.00002 0.00008 0.00006 -2.98768 D34 -0.82145 -0.00000 -0.00001 0.00007 0.00006 -0.82139 D35 1.22744 0.00000 -0.00002 0.00007 0.00006 1.22749 D36 1.17941 0.00000 -0.00002 0.00007 0.00005 1.17946 D37 -2.93748 -0.00000 -0.00001 0.00006 0.00005 -2.93743 D38 -0.88860 -0.00000 -0.00002 0.00006 0.00005 -0.88855 D39 1.16906 -0.00000 0.00002 0.00004 0.00006 1.16912 D40 -0.91540 -0.00000 0.00002 0.00004 0.00007 -0.91534 D41 -3.01635 0.00000 0.00002 0.00005 0.00007 -3.01628 D42 -3.06285 0.00000 0.00002 0.00003 0.00005 -3.06279 D43 1.13588 -0.00000 0.00002 0.00004 0.00006 1.13594 D44 -0.96507 0.00000 0.00002 0.00004 0.00006 -0.96501 D45 -0.95718 -0.00000 0.00002 0.00004 0.00006 -0.95711 D46 -3.04164 -0.00000 0.00002 0.00004 0.00006 -3.04157 D47 1.14060 0.00000 0.00002 0.00004 0.00006 1.14067 D48 -3.09121 -0.00000 0.00002 0.00005 0.00006 -3.09115 D49 0.05548 -0.00000 0.00001 0.00006 0.00007 0.05555 D50 1.13162 -0.00000 0.00002 0.00005 0.00006 1.13169 D51 -2.00487 -0.00000 0.00001 0.00006 0.00007 -2.00480 D52 -0.98106 0.00000 0.00001 0.00005 0.00006 -0.98100 D53 2.16564 0.00000 0.00000 0.00006 0.00007 2.16570 D54 1.12579 0.00000 0.00003 0.00004 0.00008 1.12587 D55 -0.97620 -0.00000 0.00004 0.00004 0.00008 -0.97613 D56 -3.06598 0.00000 0.00004 0.00005 0.00009 -3.06589 D57 -1.06811 0.00000 0.00003 0.00005 0.00008 -1.06803 D58 3.11308 0.00000 0.00003 0.00005 0.00008 3.11316 D59 1.02331 0.00000 0.00003 0.00005 0.00009 1.02340 D60 -3.11757 -0.00000 0.00003 0.00004 0.00008 -3.11749 D61 1.06362 -0.00000 0.00004 0.00004 0.00008 1.06370 D62 -1.02615 0.00000 0.00004 0.00005 0.00009 -1.02607 D63 1.92671 -0.00000 0.00000 -0.00005 -0.00005 1.92666 D64 -1.24187 -0.00000 0.00002 -0.00014 -0.00012 -1.24199 D65 -2.17867 0.00000 0.00001 -0.00005 -0.00005 -2.17872 D66 0.93594 -0.00000 0.00002 -0.00014 -0.00012 0.93582 D67 -0.11157 0.00000 0.00001 -0.00004 -0.00004 -0.11160 D68 3.00304 -0.00000 0.00002 -0.00013 -0.00011 3.00293 D69 -0.00049 0.00000 -0.00001 -0.00000 -0.00001 -0.00050 D70 -3.14142 0.00000 -0.00001 0.00001 0.00000 -3.14142 D71 3.13621 -0.00000 0.00000 -0.00002 -0.00002 3.13619 D72 -0.00473 0.00000 -0.00000 -0.00000 -0.00000 -0.00473 D73 3.14062 -0.00000 0.00001 -0.00001 0.00000 3.14062 D74 0.00755 -0.00000 0.00001 -0.00001 0.00000 0.00755 D75 0.00379 0.00000 0.00000 0.00001 0.00001 0.00380 D76 -3.12927 0.00000 0.00000 0.00001 0.00001 -3.12927 D77 -3.13879 0.00000 -0.00000 0.00001 0.00001 -3.13878 D78 0.00290 0.00000 -0.00000 0.00001 0.00001 0.00290 D79 0.00215 -0.00000 0.00000 -0.00001 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 -0.00001 -0.00001 -3.13935 D81 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13246 -0.00000 -0.00000 -0.00001 -0.00001 3.13245 D84 -0.00808 0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00161 0.00000 -0.00003 0.00008 0.00005 0.00166 D86 -3.13583 0.00000 -0.00004 0.00000 -0.00003 -3.13587 D87 3.13914 0.00000 -0.00001 0.00005 0.00005 3.13919 D88 0.00170 -0.00000 -0.00001 -0.00002 -0.00003 0.00167 D89 -3.04977 -0.00000 -0.00022 -0.00001 -0.00023 -3.05000 D90 0.09238 -0.00000 -0.00022 -0.00002 -0.00024 0.09215 D91 0.09603 0.00000 -0.00025 0.00002 -0.00023 0.09580 D92 -3.04499 0.00000 -0.00025 0.00001 -0.00024 -3.04523 D93 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D94 0.00156 0.00000 0.00000 0.00000 0.00001 0.00157 D95 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14013 0.00000 0.00000 0.00001 0.00001 -3.14012 D97 3.14077 0.00000 -0.00000 0.00001 0.00001 3.14078 D98 -0.00239 0.00000 -0.00000 0.00000 0.00000 -0.00239 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13817 -0.00000 -0.00000 -0.00001 -0.00001 3.13816 D101 -3.13681 -0.00000 -0.00001 -0.00001 -0.00002 -3.13683 D102 0.01187 -0.00000 -0.00003 -0.00001 -0.00004 0.01183 D103 0.00422 0.00000 -0.00001 0.00000 -0.00001 0.00421 D104 -3.13028 -0.00000 -0.00003 -0.00000 -0.00003 -3.13031 D105 3.13767 0.00000 0.00001 0.00001 0.00002 3.13768 D106 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00194 D107 -0.00338 -0.00000 0.00001 -0.00000 0.00001 -0.00337 D108 3.14019 -0.00000 0.00001 -0.00000 0.00001 3.14019 D109 -0.00218 -0.00000 0.00001 -0.00000 0.00001 -0.00218 D110 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00002 0.00000 0.00003 3.13245 D112 -0.00579 0.00000 0.00001 0.00000 0.00002 -0.00577 D113 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 0.00001 -0.00000 0.00001 3.13749 D120 -0.00279 0.00000 0.00001 0.00000 0.00001 -0.00278 D121 0.00157 -0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00093 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001239 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-4.733236D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747935 -1.707500 2.571014 2 9 0 -3.564426 -1.105355 1.741245 3 9 0 -7.000361 -1.093238 -1.429614 4 8 0 -0.861838 0.275199 -1.258671 5 7 0 -2.122071 2.034092 0.721104 6 7 0 1.547118 -1.025415 0.236458 7 7 0 -1.818569 2.733049 -0.392511 8 7 0 -3.500559 3.733404 0.724051 9 7 0 8.640176 0.952107 -1.671998 10 6 0 -1.551565 -0.214175 -0.138358 11 6 0 -0.886439 -1.566982 0.263172 12 6 0 -1.423333 0.801756 1.019575 13 6 0 -3.028345 -0.454993 -0.473741 14 6 0 -0.803050 -2.518398 -0.931592 15 6 0 0.476610 -1.387989 0.874294 16 6 0 -3.962185 -0.885184 0.469028 17 6 0 -3.505955 -0.253453 -1.770155 18 6 0 2.647542 -0.971400 1.061083 19 6 0 -5.297985 -1.106685 0.180041 20 6 0 -4.838110 -0.462746 -2.111567 21 6 0 -3.126892 2.641014 1.369932 22 6 0 2.399792 -1.309330 2.368416 23 6 0 -5.713467 -0.886252 -1.124363 24 6 0 3.942113 -0.567578 0.494710 25 6 0 -2.675053 3.740221 -0.347114 26 6 0 5.121541 -0.596039 1.253186 27 6 0 4.007476 -0.140514 -0.839192 28 6 0 6.330026 -0.205989 0.701732 29 6 0 5.211259 0.251181 -1.401963 30 6 0 6.381854 0.221502 -0.632693 31 6 0 7.626887 0.624239 -1.206062 32 1 0 -1.531075 -2.011536 1.027900 33 1 0 -0.364525 1.030159 1.166746 34 1 0 -1.837279 0.404544 1.946402 35 1 0 -0.144611 -2.105210 -1.697039 36 1 0 -1.793123 -2.678531 -1.366109 37 1 0 -0.405794 -3.485614 -0.613097 38 1 0 -1.054309 1.230480 -1.320971 39 1 0 -2.797641 0.069757 -2.524672 40 1 0 -5.986367 -1.439111 0.947769 41 1 0 -5.196909 -0.303330 -3.122076 42 1 0 -3.541500 2.262554 2.294000 43 1 0 3.082620 -1.341769 3.205374 44 1 0 -2.695024 4.502680 -1.113717 45 1 0 5.102556 -0.931950 2.284713 46 1 0 3.095793 -0.119875 -1.425649 47 1 0 7.236958 -0.232613 1.296236 48 1 0 5.251699 0.581631 -2.434481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432556 0.000000 3 F 8.741763 4.675483 0.000000 4 O 4.603146 4.267248 6.291526 0.000000 5 N 5.065433 3.602389 6.180898 2.932814 0.000000 6 N 2.560094 5.329038 8.708604 3.119308 4.801918 7 N 5.923503 4.725916 6.524341 2.776075 1.349367 8 N 7.145937 4.944932 6.339035 4.780504 2.188127 9 N 9.346879 12.838836 15.775570 9.535058 11.078068 10 C 3.854661 2.894602 5.668287 1.403678 2.473633 11 C 2.831441 3.093447 6.361603 2.389612 3.834609 12 C 3.663022 2.956713 6.379088 2.404776 1.447747 13 C 5.009950 2.369919 4.134968 2.417240 2.905948 14 C 3.915528 4.094624 6.378539 2.813294 5.019601 15 C 1.747731 4.142639 7.829429 3.017811 4.299680 16 C 5.223004 1.351008 3.588683 3.734110 3.460019 17 C 6.249446 3.613736 3.609997 2.744529 3.654363 18 C 2.535792 6.250528 9.964961 4.387599 5.647811 19 C 6.529232 2.332935 2.342916 4.864041 4.499296 20 C 7.394584 4.108452 2.353276 4.133126 4.651355 21 C 5.946970 3.790065 6.065135 4.199655 1.341267 22 C 1.711203 6.000570 10.140740 5.128814 5.859979 23 C 7.488656 3.588606 1.338700 4.990521 4.983200 24 C 3.976586 7.628314 11.122818 5.182912 6.602596 25 C 7.064700 5.350872 6.575897 4.015602 2.087524 26 C 4.701111 8.714564 12.425181 6.547466 7.724675 27 C 4.970871 8.057498 11.064753 4.904998 6.688406 28 C 6.075236 9.989476 13.528823 7.469782 8.743928 29 C 6.288262 9.419798 12.285434 6.074835 7.839892 30 C 6.762088 10.311383 13.470238 7.270888 8.799715 31 C 8.186775 11.701435 14.729429 8.496061 10.037123 32 H 2.769029 2.337636 6.065949 3.302339 4.100061 33 H 3.271744 3.889709 7.435336 2.588424 2.072546 34 H 3.396204 2.303242 6.348091 3.352717 2.058613 35 H 4.378480 4.951428 6.935194 2.524466 5.185710 36 H 4.785479 3.907435 5.443575 3.098928 5.164638 37 H 3.825094 4.602772 7.062469 3.842976 5.932357 38 H 5.198784 4.597171 6.384905 0.976467 2.440487 39 H 6.457225 4.490757 4.496061 2.322131 3.853579 40 H 6.932372 2.570369 2.607635 5.836782 5.200702 41 H 8.350098 5.192315 2.596309 4.753926 5.448689 42 H 5.851266 3.413045 6.090186 4.873565 2.130956 43 H 2.446820 6.810491 11.100063 6.172604 6.682578 44 H 7.999846 6.352694 7.067533 4.610116 3.128701 45 H 4.432400 8.685735 12.661075 7.041788 7.964766 46 H 4.899623 7.440356 10.142967 3.980805 6.039390 47 H 6.775527 10.845718 14.521439 8.507404 9.646769 48 H 7.111891 9.899832 12.406769 6.233119 8.151064 6 7 8 9 10 6 N 0.000000 7 N 5.084240 0.000000 8 N 6.954362 2.253112 0.000000 9 N 7.606858 10.686168 12.683616 0.000000 10 C 3.224970 2.970188 4.486169 10.372264 0.000000 11 C 2.493232 4.448489 5.927911 10.042266 1.560034 12 C 3.574270 2.424890 3.605103 10.418321 1.545758 13 C 4.665257 3.410831 4.381822 11.813981 1.533413 14 C 3.019376 5.375834 7.007335 10.087970 2.549302 15 C 1.297799 4.884219 6.486071 8.865860 2.552802 16 C 5.515992 4.292895 4.648601 12.914300 2.574929 17 C 5.491445 3.696535 4.702779 12.206208 2.546359 18 C 1.376175 5.981807 7.749059 6.861580 4.432216 19 C 6.845817 5.213225 5.191643 14.210595 3.864404 20 C 6.826489 4.720794 5.238078 13.559471 3.841448 21 C 6.047631 2.196904 1.322916 12.270682 3.592868 22 C 2.313635 6.462052 7.933930 7.770550 4.805882 23 C 7.388321 5.367045 5.445624 14.481248 4.329587 24 C 2.452002 6.698265 8.599094 5.392204 5.541314 25 C 6.393636 1.322884 1.352369 11.728739 4.116194 26 C 3.740936 7.871230 9.662540 4.830555 6.827338 27 C 2.827267 6.511504 8.591947 4.832111 5.603528 28 C 4.874849 8.731260 10.590549 3.508928 7.926241 29 C 4.211894 7.523107 9.619854 3.510227 6.895581 30 C 5.068028 8.579772 10.575268 2.591131 7.960736 31 C 6.462648 9.712135 11.713765 1.162476 9.278303 32 H 3.327775 4.960978 6.080751 10.932840 2.142681 33 H 2.957228 2.728619 4.163920 9.441886 2.158872 34 H 4.052509 3.300424 3.916880 11.098185 2.193324 35 H 2.786810 5.283245 7.156360 9.301629 2.825777 36 H 4.056873 5.498521 6.956797 11.051192 2.763833 37 H 3.253950 6.380938 7.967419 10.131349 3.498640 38 H 3.779162 1.924537 4.053503 9.704831 1.932062 39 H 5.263095 3.549340 4.946777 11.503445 2.706994 40 H 7.578291 6.047629 5.743188 15.050477 4.727326 41 H 7.568557 5.299369 5.827995 13.969387 4.711588 42 H 6.398301 3.226019 2.151701 12.877875 4.001299 43 H 3.357426 7.319192 8.674826 7.741903 5.824747 44 H 7.097787 2.102357 2.148968 11.891384 4.950510 45 H 4.104293 8.276575 9.910337 5.632050 7.117850 46 H 2.445608 5.775595 7.936047 5.652435 4.823271 47 H 5.841742 9.677271 11.460845 3.490415 8.904860 48 H 4.841533 7.667264 9.824054 3.492909 7.224257 11 12 13 14 15 11 C 0.000000 12 C 2.543879 0.000000 13 C 2.523355 2.526949 0.000000 14 C 1.529578 3.900670 3.069073 0.000000 15 C 1.504464 2.902736 3.869418 2.485273 0.000000 16 C 3.157125 3.097520 1.394967 3.822206 4.485527 17 C 3.566741 3.637770 1.396216 3.624756 4.913360 18 C 3.671567 4.440476 5.902377 4.274406 2.218419 19 C 4.436273 4.399987 2.450183 4.840774 5.822977 20 C 4.740720 4.802470 2.440857 4.679717 6.165849 21 C 4.894056 2.531350 3.604733 6.108747 5.428052 22 C 3.911234 4.570814 6.186471 4.755008 2.436640 23 C 5.068416 5.084396 2.796278 5.178151 6.524065 24 C 4.936328 5.562246 7.038314 5.325093 3.581462 25 C 5.633649 3.474079 4.211968 6.558683 6.141935 26 C 6.165929 6.696550 8.332035 6.600720 4.727169 27 C 5.215403 5.816922 7.052321 5.366939 4.118161 28 C 7.356766 7.825034 9.435192 7.674358 5.974059 29 C 6.577257 7.084123 8.321740 6.638052 5.503193 30 C 7.538524 7.999227 9.435824 7.695405 6.303442 31 C 8.912733 9.321559 10.734757 9.000852 7.713845 32 H 1.094528 2.815366 2.630507 2.150939 2.107891 33 H 2.798926 1.093117 3.463065 4.145792 2.576913 34 H 2.761209 1.090016 2.830996 4.230375 3.117158 35 H 2.163891 4.179183 3.540565 1.090952 2.740816 36 H 2.170754 4.235638 2.695592 1.093019 3.440435 37 H 2.163335 4.699207 4.010220 1.093050 2.718639 38 H 3.219237 2.407933 2.730465 3.777412 3.744233 39 H 3.755487 3.871205 2.129532 3.635222 4.939505 40 H 5.147260 5.084084 3.426232 5.618152 6.463597 41 H 5.624666 5.710899 3.426273 5.386162 7.023979 42 H 5.083204 2.871362 3.912643 6.384439 5.611349 43 H 4.945777 5.447571 7.187918 5.796325 3.496764 44 H 6.481327 4.457014 5.009910 7.273808 6.979358 45 H 6.352791 6.869755 8.599308 6.909242 4.857636 46 H 4.561185 5.220252 6.206731 4.604127 3.709174 47 H 8.296827 8.726231 10.419152 8.650420 6.871334 48 H 7.040640 7.518978 8.571945 6.966265 6.134238 16 17 18 19 20 16 C 0.000000 17 C 2.370901 0.000000 18 C 6.636750 6.811525 0.000000 19 C 1.384535 2.782561 7.995369 0.000000 20 C 2.757748 1.391044 8.146129 2.424379 0.000000 21 C 3.734088 4.287398 6.818285 4.491630 4.968142 22 C 6.652993 7.288381 1.372842 8.005362 8.554191 23 C 2.367675 2.385496 8.642331 1.386610 1.385705 24 C 7.910718 7.791149 1.469614 9.261159 9.159476 25 C 4.870027 4.320287 7.246545 5.536259 5.045498 26 C 9.122093 9.148313 2.509675 10.487083 10.513514 27 C 8.110577 7.571730 2.480089 9.410841 8.942436 28 C 10.317221 10.141942 3.778317 11.674504 11.519889 29 C 9.431013 8.739567 3.759514 10.714044 10.099656 30 C 10.461247 9.964345 4.270478 11.783177 11.337675 31 C 11.806391 11.181623 5.699113 13.113721 12.545024 32 H 2.737024 3.849691 4.306254 3.965757 4.815754 33 H 4.135034 4.487943 3.618003 5.466143 5.743612 34 H 2.891584 4.126771 4.773953 4.168973 5.120967 35 H 4.555676 3.838357 4.085202 5.574742 4.989835 36 H 3.359859 2.996339 5.340886 4.140693 3.838926 37 H 4.536645 4.625651 4.294999 5.497445 5.570329 38 H 4.016948 2.900757 4.922007 5.071900 4.220097 39 H 3.351166 1.084190 6.602398 3.866679 2.148891 40 H 2.152520 3.865920 8.647310 1.083412 3.410472 41 H 3.841761 2.165526 8.915186 3.399937 1.084102 42 H 3.662752 4.780054 7.091035 4.348084 5.340176 43 H 7.571350 8.327644 2.219110 8.913049 9.580215 44 H 5.756722 4.869222 7.952252 6.317768 5.499453 45 H 9.244913 9.539851 2.743341 10.612795 10.879534 46 H 7.347826 6.612080 2.666432 8.602763 7.970876 47 H 11.248596 11.171990 4.654443 12.614860 12.548839 48 H 9.771263 8.822426 4.627366 10.999181 10.148855 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 5.035224 8.843272 0.000000 24 C 7.812292 2.537661 9.795569 0.000000 25 C 2.088220 7.656770 5.589304 7.940573 0.000000 26 C 8.861647 3.026621 11.096592 1.402549 9.063718 27 C 7.969714 3.773530 9.753675 1.402124 7.743284 28 C 9.898748 4.409301 12.200127 2.423991 9.887573 29 C 9.106013 4.955330 10.987286 2.424555 8.687924 30 C 10.014030 5.216025 12.155889 2.801075 9.720623 31 C 11.240413 6.621035 13.425844 4.229729 10.797088 32 H 4.930501 4.212101 4.836414 5.685516 6.023459 33 H 3.204187 3.815582 6.126418 4.642362 3.869722 34 H 2.645225 4.590014 5.110830 6.037698 4.133863 35 H 6.389597 4.861618 5.729395 4.885631 6.511106 36 H 6.128819 5.779440 4.317384 6.388404 6.558699 37 H 6.990877 4.636480 5.932071 5.352240 7.578455 38 H 3.677794 5.656237 5.121227 5.611946 3.142294 39 H 4.678430 7.270316 3.372960 7.412634 4.269554 40 H 5.000224 8.506629 2.161911 9.976951 6.282277 41 H 5.756064 9.426951 2.144175 9.832227 5.514570 42 H 1.081218 6.932737 5.130070 8.200705 3.147970 43 H 7.601937 1.080651 9.814544 2.947168 8.461537 44 H 3.133820 8.477138 6.176706 8.505654 1.081399 45 H 9.018132 2.730266 11.340645 2.164140 9.447057 46 H 7.359320 4.036601 8.847664 2.145804 7.026112 47 H 10.755118 5.070213 13.190908 3.407440 10.804258 48 H 9.429497 5.897197 11.140285 3.408205 8.784487 26 27 28 29 30 26 C 0.000000 27 C 2.413854 0.000000 28 C 1.384441 2.788005 0.000000 29 C 2.788485 1.385363 2.426144 0.000000 30 C 2.411079 2.410678 1.402185 1.401054 0.000000 31 C 3.716684 3.717469 2.451694 2.452102 1.428655 32 H 6.805269 6.136962 8.072379 7.515530 8.387996 33 H 5.722666 4.950622 6.823585 6.188250 7.028907 34 H 7.064480 6.497521 8.284131 7.804931 8.616228 35 H 6.222039 4.672875 7.161150 5.858753 7.010076 36 H 7.681800 6.353434 8.739278 7.592487 8.705076 37 H 6.510306 5.542362 7.606313 6.792440 7.734033 38 H 6.935674 5.266251 7.789940 6.342155 7.535800 39 H 8.799371 7.013891 9.685041 8.089244 9.373673 40 H 11.144041 10.235061 12.380414 11.565688 12.578886 41 H 11.211556 9.484660 12.145008 10.563912 11.854967 42 H 9.181673 8.519311 10.299323 9.711671 10.545349 43 H 2.919649 4.319362 4.254864 5.319413 5.297124 44 H 9.627972 8.158316 10.340162 8.981517 10.047367 45 H 1.085008 3.403579 2.130617 3.873395 3.387965 46 H 3.392130 1.084216 3.872135 2.147892 3.397575 47 H 2.146840 3.872737 1.084744 3.408488 2.158284 48 H 3.873337 2.148146 3.408661 1.084862 2.157171 31 32 33 34 35 31 C 0.000000 32 H 9.788062 0.000000 33 H 8.346116 3.260679 0.000000 34 H 9.977812 2.602854 1.779961 0.000000 35 H 8.251492 3.058815 4.252078 4.736946 0.000000 36 H 9.983510 2.498966 4.712816 4.525487 1.776458 37 H 9.042481 2.476295 4.854046 4.871706 1.774448 38 H 8.703096 4.031770 2.589337 3.459904 3.477903 39 H 10.522212 4.307753 4.524267 4.585290 3.529026 40 H 13.936178 4.492629 6.144132 4.648792 6.447078 41 H 12.999278 5.794705 6.597282 6.121901 5.550064 42 H 11.818095 4.890057 3.589244 2.545073 6.822361 43 H 6.631464 5.145499 4.654552 5.370291 5.918743 44 H 11.026907 6.955308 4.763417 5.186017 7.106974 45 H 4.580336 6.837407 5.915123 7.075448 6.690563 46 H 4.597035 5.568320 4.474024 5.998412 3.809911 47 H 2.673525 8.950697 7.706744 9.119784 8.182534 48 H 2.674387 8.044789 6.686703 8.335293 6.073146 36 37 38 39 40 36 H 0.000000 37 H 1.772877 0.000000 38 H 3.978473 4.812817 0.000000 39 H 3.147127 4.692091 2.415653 0.000000 40 H 4.947069 6.145508 6.049718 4.950000 0.000000 41 H 4.506745 6.275085 4.770502 2.500515 4.298474 42 H 6.392773 7.164168 4.507694 5.346147 4.635951 43 H 6.816030 5.598735 6.649695 8.330864 9.346271 44 H 7.242024 8.324905 3.666360 4.653185 7.098418 45 H 7.995588 6.727587 7.455470 9.303048 11.180735 46 H 5.518311 4.924384 4.365519 5.998030 9.479405 47 H 9.726919 8.522865 8.816775 10.741691 13.282823 48 H 7.835789 7.201886 6.436354 8.066103 11.908700 41 42 43 44 45 41 H 0.000000 42 H 6.217557 0.000000 43 H 10.472134 7.596099 0.000000 44 H 5.778466 4.165000 9.284035 0.000000 45 H 11.649356 9.215456 2.257368 10.093898 0.000000 46 H 8.466429 7.972792 4.789528 7.416123 4.295736 47 H 13.195739 11.108400 4.704632 11.263887 2.453942 48 H 10.508537 10.124445 6.341320 8.959322 4.958222 46 47 48 46 H 0.000000 47 H 4.956876 0.000000 48 H 2.481489 4.303777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758239 0.0625744 0.0596920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473085502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000004 -0.000004 0.000018 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2498 988. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760536 A.U. after 5 cycles NFock= 5 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 0.000004075 -0.000001999 0.000005359 2 9 0.000000820 -0.000002475 0.000000461 3 9 0.000005053 0.000001908 0.000001627 4 8 -0.000000261 0.000002568 0.000004500 5 7 0.000012044 -0.000001506 0.000000698 6 7 -0.000001146 0.000001297 -0.000005349 7 7 -0.000005013 -0.000002770 0.000003573 8 7 -0.000003255 0.000001565 0.000007065 9 7 0.000004809 0.000003700 -0.000002776 10 6 -0.000002941 0.000005680 -0.000006440 11 6 0.000000358 -0.000005053 -0.000001685 12 6 -0.000001703 0.000000000 0.000007602 13 6 0.000002841 0.000000085 0.000007553 14 6 0.000000708 0.000002828 -0.000001233 15 6 -0.000001081 -0.000001805 -0.000005986 16 6 -0.000002201 0.000000230 -0.000006029 17 6 -0.000002122 0.000000150 -0.000001311 18 6 0.000002816 -0.000002370 -0.000000636 19 6 0.000005393 -0.000000718 0.000003926 20 6 0.000004422 0.000003315 0.000000295 21 6 -0.000007288 -0.000000842 0.000002237 22 6 -0.000001825 -0.000001915 -0.000003608 23 6 -0.000010209 -0.000001042 -0.000002183 24 6 -0.000001243 0.000000476 -0.000001087 25 6 0.000003206 0.000001819 0.000002892 26 6 -0.000002309 -0.000003101 0.000001567 27 6 0.000000628 0.000000770 -0.000000236 28 6 0.000006416 0.000001017 -0.000001966 29 6 -0.000001751 0.000002452 -0.000003772 30 6 0.000000435 0.000000708 0.000000188 31 6 -0.000007157 -0.000001251 0.000002857 32 1 -0.000001975 0.000000119 -0.000002547 33 1 0.000000319 -0.000002787 -0.000000046 34 1 0.000002310 -0.000000809 -0.000000159 35 1 0.000000111 0.000001329 -0.000002319 36 1 0.000000462 0.000001428 -0.000001768 37 1 0.000000053 0.000000992 -0.000002538 38 1 -0.000002315 -0.000002628 0.000001528 39 1 -0.000001002 0.000002598 0.000000132 40 1 -0.000001181 -0.000000961 -0.000001345 41 1 -0.000000956 0.000002725 0.000000661 42 1 0.000002603 -0.000004564 0.000002181 43 1 -0.000000532 -0.000003426 -0.000001470 44 1 0.000000191 0.000000906 0.000004879 45 1 0.000000506 -0.000001223 -0.000003860 46 1 -0.000000738 0.000001185 0.000000181 47 1 -0.000000387 -0.000000897 -0.000002498 48 1 0.000000009 0.000002292 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012044 RMS 0.000003137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005867 RMS 0.000001434 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.91D-09 DEPred=-4.73D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.42D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00074 0.00261 0.00356 0.00481 0.00566 Eigenvalues --- 0.00786 0.00989 0.01271 0.01332 0.01524 Eigenvalues --- 0.01801 0.01825 0.01933 0.02058 0.02073 Eigenvalues --- 0.02090 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02181 0.02185 0.02207 0.02211 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02288 Eigenvalues --- 0.02457 0.02487 0.02525 0.02900 0.03891 Eigenvalues --- 0.04839 0.04962 0.05165 0.05584 0.05630 Eigenvalues --- 0.05705 0.05816 0.06118 0.06283 0.06437 Eigenvalues --- 0.06950 0.08155 0.08547 0.09390 0.12687 Eigenvalues --- 0.14699 0.15737 0.15957 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16047 0.16092 0.16345 0.16692 0.17191 Eigenvalues --- 0.17937 0.19024 0.20731 0.22000 0.22332 Eigenvalues --- 0.22715 0.23346 0.23431 0.24102 0.24176 Eigenvalues --- 0.24345 0.24668 0.24775 0.24995 0.25008 Eigenvalues --- 0.25113 0.25448 0.25867 0.26143 0.26843 Eigenvalues --- 0.27571 0.27884 0.29002 0.29561 0.31384 Eigenvalues --- 0.31919 0.33290 0.33620 0.34433 0.34473 Eigenvalues --- 0.34522 0.34617 0.34806 0.35065 0.35220 Eigenvalues --- 0.35398 0.35407 0.35468 0.35487 0.35532 Eigenvalues --- 0.35594 0.35653 0.35860 0.35885 0.36274 Eigenvalues --- 0.36360 0.41296 0.41694 0.42421 0.42930 Eigenvalues --- 0.43215 0.44190 0.45394 0.45701 0.46599 Eigenvalues --- 0.46758 0.47111 0.47550 0.47604 0.47691 Eigenvalues --- 0.48262 0.48795 0.49401 0.50409 0.52379 Eigenvalues --- 0.53382 0.54754 0.56924 0.58219 0.61487 Eigenvalues --- 0.63503 0.65323 1.27248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.59953763D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85817 0.14183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30273 0.00001 0.00000 0.00000 0.00001 3.30274 R2 3.23371 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52978 -0.00001 0.00000 -0.00001 -0.00001 2.52977 R5 2.65257 -0.00001 -0.00000 -0.00000 -0.00001 2.65256 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73585 -0.00000 0.00000 -0.00001 -0.00001 2.73584 R9 2.53463 0.00000 -0.00000 0.00001 0.00001 2.53463 R10 2.45248 0.00000 -0.00000 0.00001 0.00001 2.45249 R11 2.60059 0.00000 0.00000 -0.00000 0.00000 2.60059 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R15 2.19676 0.00001 -0.00000 0.00000 0.00000 2.19676 R16 2.94804 0.00000 -0.00000 0.00001 0.00001 2.94804 R17 2.92106 0.00000 -0.00000 0.00001 0.00001 2.92107 R18 2.89773 -0.00000 -0.00000 -0.00000 -0.00000 2.89773 R19 2.89048 -0.00000 -0.00000 -0.00000 -0.00000 2.89048 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84303 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00001 -0.00001 2.05983 R24 2.63611 -0.00000 -0.00000 0.00000 0.00000 2.63611 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R29 2.61639 -0.00000 0.00000 -0.00001 -0.00001 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59430 -0.00000 -0.00000 0.00000 -0.00000 2.59430 R33 2.77717 -0.00000 -0.00000 0.00000 0.00000 2.77717 R34 2.62031 0.00000 -0.00000 0.00001 0.00001 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61860 0.00000 0.00000 -0.00000 0.00000 2.61860 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65044 R41 2.64963 -0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61621 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05037 -0.00000 0.00000 -0.00001 -0.00000 2.05036 R45 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64975 -0.00000 -0.00000 0.00000 0.00000 2.64975 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69977 -0.00000 0.00000 -0.00001 -0.00001 2.69976 A1 1.56318 -0.00000 -0.00000 -0.00000 -0.00000 1.56318 A2 1.87040 -0.00000 0.00000 -0.00002 -0.00002 1.87038 A3 2.09729 0.00000 -0.00000 0.00002 0.00001 2.09730 A4 1.91064 -0.00000 0.00000 -0.00001 -0.00001 1.91063 A5 2.27446 -0.00000 0.00000 -0.00002 -0.00001 2.27444 A6 1.95632 -0.00000 0.00000 -0.00001 -0.00001 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79103 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00001 -0.00001 1.87366 A10 1.90496 -0.00000 0.00000 -0.00001 -0.00001 1.90495 A11 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91958 -0.00000 0.00000 -0.00001 -0.00000 1.91958 A13 1.90786 -0.00000 -0.00000 -0.00000 -0.00000 1.90786 A14 1.92512 0.00000 -0.00000 0.00003 0.00002 1.92514 A15 1.94076 0.00000 -0.00000 0.00001 0.00001 1.94077 A16 1.96889 -0.00000 0.00000 -0.00001 -0.00001 1.96888 A17 1.85556 -0.00000 0.00000 -0.00001 -0.00001 1.85555 A18 1.91974 -0.00000 0.00000 -0.00001 -0.00001 1.91972 A19 1.90204 0.00000 -0.00000 0.00001 0.00001 1.90205 A20 1.87351 0.00000 0.00000 0.00002 0.00002 1.87353 A21 1.94440 -0.00000 0.00000 -0.00001 -0.00000 1.94439 A22 1.89377 0.00000 -0.00000 0.00001 0.00001 1.89378 A23 1.87779 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89498 -0.00000 0.00000 -0.00002 -0.00002 1.89496 A25 1.94545 0.00000 -0.00000 0.00002 0.00001 1.94546 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14757 0.00000 0.00000 0.00001 0.00001 2.14758 A28 2.10581 -0.00000 -0.00000 -0.00000 -0.00001 2.10581 A29 2.02979 -0.00000 -0.00000 -0.00000 -0.00000 2.02979 A30 1.92343 0.00000 -0.00000 0.00000 0.00000 1.92343 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92050 -0.00000 0.00000 -0.00001 -0.00001 1.92049 A33 1.89997 -0.00000 -0.00000 0.00000 0.00000 1.89997 A34 1.89677 0.00000 -0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98248 0.00000 -0.00000 0.00000 0.00000 1.98248 A37 2.10977 0.00000 -0.00000 0.00002 0.00002 2.10978 A38 2.19066 -0.00000 0.00000 -0.00002 -0.00002 2.19065 A39 2.08241 -0.00000 0.00000 -0.00000 -0.00000 2.08241 A40 2.04264 -0.00000 -0.00000 0.00000 0.00000 2.04264 A41 2.15813 0.00000 0.00000 0.00000 0.00000 2.15813 A42 2.13384 0.00000 -0.00000 0.00000 0.00000 2.13385 A43 2.05526 0.00000 -0.00000 0.00000 0.00000 2.05526 A44 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A45 2.00056 0.00000 -0.00000 0.00001 0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00001 -0.00001 2.20632 A48 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 A49 2.11087 0.00000 -0.00000 0.00002 0.00001 2.11088 A50 2.12351 -0.00000 0.00000 -0.00002 -0.00002 2.12350 A51 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 A52 2.12187 0.00000 -0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92738 0.00000 -0.00000 0.00001 0.00000 1.92739 A55 2.14399 -0.00000 0.00000 -0.00001 -0.00001 2.14398 A56 2.21178 0.00000 0.00000 0.00001 0.00001 2.21179 A57 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25350 0.00000 -0.00000 0.00000 0.00000 2.25350 A60 2.06913 0.00000 0.00000 -0.00000 -0.00000 2.06913 A61 2.08526 0.00000 -0.00000 0.00001 0.00001 2.08526 A62 2.12879 -0.00000 -0.00000 -0.00000 -0.00000 2.12879 A63 2.12559 0.00000 0.00000 -0.00001 -0.00000 2.12559 A64 2.08449 -0.00000 -0.00000 -0.00000 -0.00000 2.08449 A65 2.07311 0.00000 -0.00000 0.00001 0.00001 2.07311 A66 2.00264 0.00000 -0.00000 0.00000 0.00000 2.00264 A67 2.12284 -0.00000 0.00000 -0.00001 -0.00001 2.12284 A68 2.15769 0.00000 -0.00000 0.00001 0.00001 2.15769 A69 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 -0.00001 -0.00001 2.10098 A71 2.07280 0.00000 0.00000 0.00001 0.00001 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07280 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-3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00001 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00001 -0.00001 3.13748 D120 -0.00278 0.00000 -0.00000 -0.00001 -0.00001 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14120 D124 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001113 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-1.707795D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747960 -1.707220 2.571143 2 9 0 -3.564532 -1.105247 1.741241 3 9 0 -7.000247 -1.093364 -1.429851 4 8 0 -0.861788 0.275263 -1.258559 5 7 0 -2.122141 2.034129 0.721180 6 7 0 1.547131 -1.025406 0.236496 7 7 0 -1.818660 2.733112 -0.392424 8 7 0 -3.500812 3.733301 0.724049 9 7 0 8.640202 0.951901 -1.672141 10 6 0 -1.551558 -0.214118 -0.138279 11 6 0 -0.886427 -1.566918 0.263278 12 6 0 -1.423365 0.801820 1.019659 13 6 0 -3.028316 -0.454963 -0.473734 14 6 0 -0.803016 -2.518358 -0.931464 15 6 0 0.476624 -1.387896 0.874386 16 6 0 -3.962211 -0.885137 0.468989 17 6 0 -3.505843 -0.253502 -1.770193 18 6 0 2.647565 -0.971336 1.061104 19 6 0 -5.297981 -1.106688 0.179920 20 6 0 -4.837969 -0.462843 -2.111688 21 6 0 -3.127082 2.640935 1.369936 22 6 0 2.399821 -1.309101 2.368481 23 6 0 -5.713384 -0.886327 -1.124526 24 6 0 3.942140 -0.567584 0.494687 25 6 0 -2.675236 3.740209 -0.347064 26 6 0 5.121631 -0.596347 1.253055 27 6 0 4.007436 -0.140288 -0.839146 28 6 0 6.330119 -0.206344 0.701568 29 6 0 5.211218 0.251357 -1.401951 30 6 0 6.381876 0.221389 -0.632783 31 6 0 7.626908 0.624070 -1.206185 32 1 0 -1.531072 -2.011449 1.028011 33 1 0 -0.364561 1.030248 1.166816 34 1 0 -1.837288 0.404604 1.946491 35 1 0 -0.144548 -2.105197 -1.696901 36 1 0 -1.793078 -2.678488 -1.366003 37 1 0 -0.405783 -3.485569 -0.612928 38 1 0 -1.054364 1.230517 -1.320913 39 1 0 -2.797487 0.069687 -2.524680 40 1 0 -5.986418 -1.439097 0.947606 41 1 0 -5.196702 -0.303487 -3.122230 42 1 0 -3.541698 2.262419 2.293977 43 1 0 3.082651 -1.341428 3.205442 44 1 0 -2.695226 4.502672 -1.113663 45 1 0 5.102689 -0.932474 2.284509 46 1 0 3.095702 -0.119434 -1.425514 47 1 0 7.237104 -0.233202 1.295979 48 1 0 5.251614 0.581992 -2.434411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741824 4.675479 0.000000 4 O 4.603059 4.267251 6.291515 0.000000 5 N 5.065327 3.602318 6.180944 2.932825 0.000000 6 N 2.560102 5.329140 8.708560 3.119266 4.802002 7 N 5.923413 4.725843 6.524340 2.776114 1.349367 8 N 7.145845 4.944724 6.338929 4.780503 2.188134 9 N 9.346864 12.838948 15.775470 9.535025 11.078232 10 C 3.854622 2.894611 5.668284 1.403675 2.473630 11 C 2.831457 3.093503 6.361582 2.389608 3.834606 12 C 3.662927 2.956718 6.379140 2.404768 1.447744 13 C 5.009959 2.369918 4.134966 2.417235 2.905952 14 C 3.915575 4.094655 6.378453 2.813319 5.019607 15 C 1.747734 4.142737 7.829423 3.017764 4.299686 16 C 5.223082 1.351008 3.588679 3.734109 3.459996 17 C 6.249427 3.613736 3.609995 2.744520 3.654425 18 C 2.535792 6.250654 9.964940 4.387529 5.647872 19 C 6.529318 2.332932 2.342915 4.864034 4.499295 20 C 7.394592 4.108453 2.353275 4.133115 4.651423 21 C 5.946874 3.789869 6.065080 4.199636 1.341270 22 C 1.711203 6.000708 10.140767 5.128715 5.859942 23 C 7.488712 3.588609 1.338695 4.990515 4.983244 24 C 3.976584 7.628440 11.122775 5.182855 6.602704 25 C 7.064609 5.350730 6.575833 4.015628 2.087528 26 C 4.701105 8.714742 12.425173 6.547458 7.724928 27 C 4.970868 8.057558 11.064645 4.904889 6.688379 28 C 6.075231 9.989648 13.528799 7.469777 8.744186 29 C 6.288257 9.419863 12.285314 6.074746 7.839905 30 C 6.762076 10.311498 13.470156 7.270843 8.799860 31 C 8.186760 11.701546 14.729333 8.496020 10.037278 32 H 2.769080 2.337704 6.065958 3.302331 4.100025 33 H 3.271631 3.889746 7.435371 2.588374 2.072548 34 H 3.396101 2.303291 6.348207 3.352711 2.058611 35 H 4.378488 4.951466 6.935109 2.524514 5.185750 36 H 4.785536 3.907442 5.443465 3.098950 5.164627 37 H 3.825174 4.602798 7.062363 3.842999 5.932351 38 H 5.198728 4.597122 6.384812 0.976465 2.440508 39 H 6.457167 4.490758 4.496057 2.322123 3.853665 40 H 6.932505 2.570378 2.607621 5.836783 5.200693 41 H 8.350088 5.192316 2.596310 4.753914 5.448777 42 H 5.851156 3.412802 6.090135 4.873521 2.130950 43 H 2.446819 6.810633 11.100104 6.172487 6.682499 44 H 7.999756 6.352553 7.067446 4.610149 3.128703 45 H 4.432387 8.685949 12.661099 7.041800 7.965105 46 H 4.899615 7.440355 10.142817 3.980626 6.039206 47 H 6.775527 10.845924 14.521439 8.507423 9.647106 48 H 7.111888 9.899862 12.406613 6.233008 8.150994 6 7 8 9 10 6 N 0.000000 7 N 5.084343 0.000000 8 N 6.954476 2.253115 0.000000 9 N 7.606858 10.686355 12.683932 0.000000 10 C 3.224984 2.970201 4.486125 10.372286 0.000000 11 C 2.493223 4.448512 5.927870 10.042259 1.560037 12 C 3.574346 2.424897 3.605101 10.418431 1.545763 13 C 4.665250 3.410821 4.381723 11.813965 1.533412 14 C 3.019310 5.375875 7.007287 10.087897 2.549309 15 C 1.297801 4.884244 6.486082 8.865859 2.552796 16 C 5.516030 4.292851 4.648432 12.914332 2.574935 17 C 5.491374 3.696579 4.702751 12.206106 2.546355 18 C 1.376175 5.981876 7.749178 6.861572 4.432216 19 C 6.845829 5.213187 5.191473 14.210590 3.864404 20 C 6.826415 4.720829 5.238036 13.559343 3.841445 21 C 6.047728 2.196902 1.322917 12.270943 3.592815 22 C 2.313638 6.462016 7.933943 7.770528 4.805854 23 C 7.388289 5.367046 5.445518 14.481174 4.329589 24 C 2.452005 6.698386 8.599288 5.392195 5.541327 25 C 6.393748 1.322886 1.352370 11.729008 4.116181 26 C 3.740926 7.871501 9.662930 4.830547 6.827398 27 C 2.827285 6.511481 8.591977 4.832109 5.603489 28 C 4.874846 8.731541 10.590964 3.508919 7.926300 29 C 4.211907 7.523126 9.619942 3.510227 6.895555 30 C 5.068027 8.579936 10.575539 2.591129 7.960752 31 C 6.462645 9.712312 11.714063 1.162478 9.278320 32 H 3.327779 4.960967 6.080659 10.932844 2.142673 33 H 2.957325 2.728622 4.163966 9.442011 2.158862 34 H 4.052568 3.300427 3.916874 11.098281 2.193337 35 H 2.786710 5.283327 7.156366 9.301521 2.825802 36 H 4.056806 5.498538 6.956703 11.051098 2.763830 37 H 3.253890 6.380974 7.967359 10.131284 3.498641 38 H 3.779218 1.924586 4.053505 9.704926 1.932044 39 H 5.262986 3.549430 4.946815 11.503297 2.706989 40 H 7.578337 6.047580 5.742989 15.050514 4.727336 41 H 7.568454 5.299428 5.827998 13.969204 4.711583 42 H 6.398375 3.226012 2.151706 12.878130 4.001220 43 H 3.357429 7.319109 8.674801 7.741869 5.824706 44 H 7.097899 2.102356 2.148973 11.891670 4.950501 45 H 4.104264 8.276929 9.910839 5.632046 7.117931 46 H 2.445636 5.775400 7.935879 5.652439 4.823170 47 H 5.841736 9.677633 11.461374 3.490400 8.904945 48 H 4.841556 7.667189 9.824030 3.492910 7.224206 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523355 2.526974 0.000000 14 C 1.529575 3.900678 3.069051 0.000000 15 C 1.504464 2.902743 3.869419 2.485260 0.000000 16 C 3.157149 3.097547 1.394968 3.822197 4.485574 17 C 3.566708 3.637814 1.396218 3.624681 4.913318 18 C 3.671560 4.440526 5.902373 4.274356 2.218417 19 C 4.436279 4.400024 2.450182 4.840733 5.823009 20 C 4.740688 4.802523 2.440860 4.679627 6.165814 21 C 4.894002 2.531342 3.604645 6.108684 5.428052 22 C 3.911238 4.570783 6.186470 4.755008 2.436640 23 C 5.068404 5.084450 2.796282 5.178080 6.524065 24 C 4.936323 5.562329 7.038308 5.325029 3.581464 25 C 5.633645 3.474082 4.211910 6.558688 6.141956 26 C 6.165909 6.696739 8.332072 6.600582 4.727158 27 C 5.215411 5.816900 7.052259 5.366954 4.118173 28 C 7.356752 7.825222 9.435224 7.674231 5.974055 29 C 6.577263 7.084130 8.321682 6.638049 5.503203 30 C 7.538514 7.999328 9.435807 7.695330 6.303440 31 C 8.912722 9.321664 10.734738 9.000774 7.713840 32 H 1.094528 2.815342 2.630518 2.150944 2.107905 33 H 2.798929 1.093116 3.463070 4.145796 2.576922 34 H 2.761204 1.090013 2.831059 4.230372 3.117155 35 H 2.163892 4.179213 3.540555 1.090952 2.740783 36 H 2.170750 4.235636 2.695555 1.093017 3.440424 37 H 2.163325 4.699204 4.010191 1.093049 2.718636 38 H 3.219240 2.407950 2.730393 3.777421 3.744242 39 H 3.755440 3.871249 2.129534 3.635137 4.939433 40 H 5.147286 5.084128 3.426237 5.618128 6.463660 41 H 5.624623 5.710956 3.426276 5.386054 7.023924 42 H 5.083112 2.871335 3.912538 6.384330 5.611323 43 H 4.945782 5.447508 7.187912 5.796341 3.496764 44 H 6.481331 4.457017 5.009851 7.273824 6.979381 45 H 6.352748 6.870008 8.599370 6.909042 4.857605 46 H 4.561204 5.220110 6.206614 4.604229 3.709192 47 H 8.296809 8.726474 10.419209 8.650258 6.871328 48 H 7.040659 7.518927 8.571859 6.966316 6.134258 16 17 18 19 20 16 C 0.000000 17 C 2.370901 0.000000 18 C 6.636805 6.811458 0.000000 19 C 1.384532 2.782558 7.995406 0.000000 20 C 2.757748 1.391044 8.146066 2.424380 0.000000 21 C 3.733943 4.287381 6.818389 4.491505 4.968126 22 C 6.653065 7.288332 1.372842 8.005431 8.554161 23 C 2.367678 2.385496 8.642319 1.386614 1.385705 24 C 7.910769 7.791070 1.469615 9.261185 9.159392 25 C 4.869916 4.320293 7.246642 5.536147 5.045489 26 C 9.122189 9.148271 2.509673 10.487153 10.513464 27 C 8.110567 7.571593 2.480089 9.410804 8.942292 28 C 10.317311 10.141892 3.778317 11.674564 11.519825 29 C 9.431004 8.739430 3.759512 10.714004 10.099503 30 C 10.461282 9.964246 4.270471 11.783180 11.337559 31 C 11.806421 11.181519 5.699102 13.113717 12.544898 32 H 2.737064 3.849681 4.306268 3.965786 4.815750 33 H 4.135064 4.487950 3.618068 5.466178 5.743631 34 H 2.891668 4.126853 4.773996 4.169074 5.121071 35 H 4.555675 3.838288 4.085111 5.574707 4.989747 36 H 3.359827 2.996246 5.340836 4.140626 3.838813 37 H 4.536626 4.625570 4.294961 5.497389 5.570227 38 H 4.016879 2.900675 4.922036 5.071817 4.220007 39 H 3.351167 1.084191 6.602285 3.866677 2.148887 40 H 2.152525 3.865919 8.647390 1.083413 3.410468 41 H 3.841762 2.165527 8.915090 3.399939 1.084103 42 H 3.662585 4.780023 7.091130 4.347948 5.340155 43 H 7.571424 8.327592 2.219110 8.913130 9.580188 44 H 5.756607 4.869222 7.952345 6.317643 5.499431 45 H 9.245040 9.539834 2.743330 10.612897 10.879512 46 H 7.347760 6.611896 2.666428 8.602675 7.970689 47 H 11.248715 11.171962 4.654446 12.614949 12.548797 48 H 9.771221 8.822260 4.627367 10.999106 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866333 0.000000 23 C 5.035164 8.843299 0.000000 24 C 7.812462 2.537656 9.795539 0.000000 25 C 2.088219 7.656757 5.589242 7.940736 0.000000 26 C 8.861993 3.026622 11.096600 1.402550 9.064063 27 C 7.969730 3.773515 9.753582 1.402125 7.743289 28 C 9.899110 4.409298 12.200121 2.423992 9.887939 29 C 9.106080 4.955314 10.987184 2.424553 8.687982 30 C 10.014258 5.216008 12.155828 2.801067 9.720854 31 C 11.240660 6.621013 13.425772 4.229718 10.797342 32 H 4.930399 4.212134 4.836429 5.685528 6.023414 33 H 3.204231 3.815541 6.126453 4.642466 3.869748 34 H 2.645215 4.589984 5.110946 6.037771 4.133862 35 H 6.389583 4.861575 5.729328 4.885522 6.511161 36 H 6.128718 5.779445 4.317286 6.388333 6.558667 37 H 6.990799 4.636510 5.931983 5.352185 7.578455 38 H 3.677786 5.656207 5.121139 5.612007 3.142318 39 H 4.678460 7.270219 3.372959 7.412507 4.269624 40 H 5.000083 8.506750 2.161906 9.977021 6.282143 41 H 5.756084 9.426893 2.144174 9.832103 5.514600 42 H 1.081217 6.932745 5.130008 8.200865 3.147970 43 H 7.601913 1.080651 9.814580 2.947159 8.461478 44 H 3.133820 8.477118 6.176625 8.505816 1.081399 45 H 9.018583 2.730274 11.340683 2.164135 9.447501 46 H 7.359159 4.036577 8.847526 2.145803 7.025925 47 H 10.755580 5.070219 13.190927 3.407443 10.804725 48 H 9.429467 5.897179 11.140150 3.408205 8.784435 26 27 28 29 30 26 C 0.000000 27 C 2.413860 0.000000 28 C 1.384444 2.788013 0.000000 29 C 2.788491 1.385361 2.426153 0.000000 30 C 2.411077 2.410676 1.402186 1.401056 0.000000 31 C 3.716677 3.717463 2.451686 2.452100 1.428652 32 H 6.805263 6.136985 8.072378 7.515549 8.388000 33 H 5.722896 4.950596 6.823808 6.188258 7.029026 34 H 7.064652 6.497498 8.284300 7.804934 8.616315 35 H 6.221856 4.672855 7.160977 5.858717 7.009961 36 H 7.681664 6.353424 8.739145 7.592459 8.704985 37 H 6.510130 5.542434 7.606154 6.792486 7.733967 38 H 6.935823 5.266215 7.790095 6.342147 7.535882 39 H 8.799278 7.013707 9.684939 8.089059 9.373525 40 H 11.144159 10.235063 12.380521 11.565687 12.578933 41 H 11.211461 9.484475 12.144894 10.563711 11.854800 42 H 9.182010 8.519324 10.299676 9.711734 10.545569 43 H 2.919657 4.319335 4.254862 5.319382 5.297098 44 H 9.628323 8.158316 10.340539 8.981573 10.047607 45 H 1.085006 3.403579 2.130622 3.873399 3.387965 46 H 3.392133 1.084215 3.872142 2.147894 3.397576 47 H 2.146845 3.872744 1.084743 3.408494 2.158284 48 H 3.873342 2.148147 3.408667 1.084862 2.157172 31 32 33 34 35 31 C 0.000000 32 H 9.788063 0.000000 33 H 8.346237 3.260665 0.000000 34 H 9.977902 2.602823 1.779958 0.000000 35 H 8.251376 3.058820 4.252093 4.736959 0.000000 36 H 9.983414 2.498977 4.712807 4.525486 1.776459 37 H 9.042411 2.476285 4.854049 4.871682 1.774449 38 H 8.703184 4.031753 2.589350 3.459918 3.477948 39 H 10.522061 4.307730 4.524263 4.585359 3.528941 40 H 13.936216 4.492679 6.144185 4.648902 6.447058 41 H 12.999098 5.794693 6.597299 6.122008 5.549953 42 H 11.818336 4.889911 3.589281 2.545041 6.822302 43 H 6.631432 5.145540 4.654472 5.370232 5.918709 44 H 11.027174 6.955271 4.763435 5.186016 7.107043 45 H 4.580333 6.837379 5.915432 7.075685 6.690321 46 H 4.597035 5.568352 4.473853 5.998285 3.810003 47 H 2.673515 8.950691 7.707029 9.120009 8.182327 48 H 2.674384 8.044820 6.686642 8.335244 6.073176 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978448 4.812834 0.000000 39 H 3.147035 4.692002 2.415587 0.000000 40 H 4.947018 6.145471 6.049644 4.949999 0.000000 41 H 4.506619 6.274962 4.770417 2.500511 4.298469 42 H 6.392627 7.164037 4.507669 5.346155 4.635795 43 H 6.816052 5.598791 6.649638 8.330760 9.346410 44 H 7.242003 8.324919 3.666385 4.653255 7.098268 45 H 7.995398 6.727310 7.455662 9.302978 11.180889 46 H 5.518375 4.924587 4.365358 5.997800 9.479352 47 H 9.726754 8.522648 8.816974 10.741610 13.282963 48 H 7.835809 7.202013 6.436289 8.065892 11.908661 41 42 43 44 45 41 H 0.000000 42 H 6.217573 0.000000 43 H 10.472079 7.596083 0.000000 44 H 5.778485 4.165004 9.283967 0.000000 45 H 11.649287 9.215902 2.257413 10.094348 0.000000 46 H 8.466208 7.972635 4.789488 7.415926 4.295731 47 H 13.195644 11.108856 4.704646 11.264371 2.453956 48 H 10.508304 10.124416 6.341284 8.959262 4.958224 46 47 48 46 H 0.000000 47 H 4.956882 0.000000 48 H 2.481497 4.303780 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758252 0.0625736 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5484772021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000002 0.000017 -0.000006 Rot= 1.000000 0.000008 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3641 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3084 353. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 5 cycles NFock= 5 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 0.000003011 -0.000002086 0.000002652 2 9 0.000001752 -0.000001933 0.000000558 3 9 0.000001852 0.000001527 0.000000617 4 8 -0.000001534 0.000004001 0.000003010 5 7 0.000003192 -0.000000500 -0.000000790 6 7 -0.000001938 -0.000001529 -0.000001885 7 7 -0.000000745 -0.000000785 0.000003982 8 7 -0.000001655 -0.000000516 0.000006545 9 7 0.000001115 0.000002203 -0.000001284 10 6 -0.000001325 0.000002484 -0.000003645 11 6 0.000000537 -0.000001969 -0.000001805 12 6 -0.000000979 -0.000001760 0.000002884 13 6 0.000001596 -0.000000292 0.000007079 14 6 -0.000000137 0.000002643 -0.000000883 15 6 -0.000000250 -0.000000173 -0.000005982 16 6 0.000000998 0.000000525 -0.000004903 17 6 -0.000001442 0.000001142 -0.000000882 18 6 0.000003492 0.000000734 0.000000223 19 6 0.000000149 -0.000000532 -0.000000379 20 6 0.000002406 0.000002577 -0.000000012 21 6 -0.000002823 0.000000949 0.000003885 22 6 -0.000001351 -0.000003089 -0.000003730 23 6 -0.000004452 -0.000000578 0.000001510 24 6 -0.000001153 -0.000000374 -0.000001589 25 6 0.000002144 -0.000001750 0.000002921 26 6 -0.000002054 -0.000001657 -0.000001141 27 6 0.000000375 0.000000013 0.000001631 28 6 0.000002881 0.000000702 -0.000003223 29 6 -0.000000501 0.000001938 -0.000002003 30 6 -0.000000586 0.000000131 0.000000618 31 6 -0.000001223 0.000001401 0.000000103 32 1 -0.000001406 -0.000001287 -0.000001466 33 1 0.000000230 -0.000001689 0.000000460 34 1 0.000000835 -0.000001551 0.000001106 35 1 -0.000000207 0.000001330 -0.000001969 36 1 -0.000000176 0.000000891 -0.000002409 37 1 0.000000452 0.000000366 -0.000003155 38 1 0.000000225 -0.000000494 0.000000619 39 1 -0.000001097 0.000002459 0.000000293 40 1 0.000000082 -0.000000939 -0.000000669 41 1 -0.000000548 0.000002808 0.000000981 42 1 0.000001128 -0.000003917 0.000002792 43 1 0.000000013 -0.000003369 -0.000001575 44 1 -0.000000399 0.000000921 0.000005191 45 1 0.000000524 -0.000001829 -0.000002239 46 1 -0.000000890 0.000001383 -0.000000457 47 1 -0.000000142 -0.000000930 -0.000002064 48 1 0.000000024 0.000002399 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007079 RMS 0.000002079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003835 RMS 0.000000827 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= -1.88D-09 DEPred=-1.71D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.32D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00283 0.00349 0.00406 0.00535 Eigenvalues --- 0.00777 0.00984 0.01271 0.01334 0.01511 Eigenvalues --- 0.01801 0.01819 0.01963 0.02060 0.02073 Eigenvalues --- 0.02112 0.02135 0.02142 0.02173 0.02177 Eigenvalues --- 0.02181 0.02184 0.02206 0.02211 0.02216 Eigenvalues --- 0.02238 0.02248 0.02269 0.02277 0.02291 Eigenvalues --- 0.02467 0.02492 0.02521 0.02911 0.03887 Eigenvalues --- 0.04856 0.04883 0.05327 0.05597 0.05626 Eigenvalues --- 0.05709 0.05812 0.06183 0.06345 0.06491 Eigenvalues --- 0.06932 0.08096 0.08551 0.09392 0.12582 Eigenvalues --- 0.14648 0.15665 0.15826 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16105 0.16182 0.17071 0.17172 Eigenvalues --- 0.17853 0.18990 0.19909 0.21997 0.22324 Eigenvalues --- 0.22706 0.23113 0.23426 0.23840 0.24136 Eigenvalues --- 0.24277 0.24597 0.24764 0.24991 0.25017 Eigenvalues --- 0.25057 0.25711 0.25859 0.26455 0.26771 Eigenvalues --- 0.27644 0.27954 0.28877 0.29586 0.30739 Eigenvalues --- 0.31960 0.32974 0.33659 0.34445 0.34479 Eigenvalues --- 0.34506 0.34664 0.34806 0.35085 0.35349 Eigenvalues --- 0.35403 0.35417 0.35444 0.35492 0.35517 Eigenvalues --- 0.35556 0.35634 0.35836 0.35965 0.36055 Eigenvalues --- 0.36556 0.41323 0.41701 0.42452 0.42905 Eigenvalues --- 0.42970 0.44491 0.45249 0.45549 0.46491 Eigenvalues --- 0.46764 0.47384 0.47563 0.47640 0.48068 Eigenvalues --- 0.48341 0.48825 0.49477 0.51291 0.52172 Eigenvalues --- 0.53370 0.55013 0.56488 0.57336 0.62254 Eigenvalues --- 0.64067 0.65398 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.40529863D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01024 0.28685 -0.29709 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011936 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 3.30274 0.00000 -0.00001 0.00002 0.00001 3.30275 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52977 -0.00000 -0.00000 -0.00001 -0.00001 2.52976 R5 2.65256 -0.00000 0.00000 -0.00001 -0.00000 2.65256 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73583 R9 2.53463 0.00000 0.00000 0.00000 0.00001 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45249 R11 2.60059 0.00000 -0.00000 0.00001 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000687 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-5.376767D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.707080 2.571169 2 9 0 -3.564542 -1.105247 1.741205 3 9 0 -7.000188 -1.093451 -1.429965 4 8 0 -0.861771 0.275376 -1.258506 5 7 0 -2.122209 2.034139 0.721274 6 7 0 1.547146 -1.025387 0.236489 7 7 0 -1.818754 2.733167 -0.392306 8 7 0 -3.500971 3.733241 0.724183 9 7 0 8.640264 0.951674 -1.672222 10 6 0 -1.551558 -0.214053 -0.138260 11 6 0 -0.886418 -1.566859 0.263275 12 6 0 -1.423398 0.801845 1.019718 13 6 0 -3.028301 -0.454922 -0.473747 14 6 0 -0.802985 -2.518279 -0.931478 15 6 0 0.476630 -1.387833 0.874389 16 6 0 -3.962204 -0.885137 0.468946 17 6 0 -3.505805 -0.253469 -1.770217 18 6 0 2.647578 -0.971290 1.061103 19 6 0 -5.297960 -1.106731 0.179846 20 6 0 -4.837914 -0.462851 -2.111745 21 6 0 -3.127193 2.640874 1.370038 22 6 0 2.399820 -1.308998 2.368491 23 6 0 -5.713342 -0.886373 -1.124609 24 6 0 3.942161 -0.567588 0.494674 25 6 0 -2.675383 3.740218 -0.346923 26 6 0 5.121633 -0.596235 1.253076 27 6 0 4.007487 -0.140463 -0.839212 28 6 0 6.330132 -0.206288 0.701569 29 6 0 5.211277 0.251127 -1.402038 30 6 0 6.381915 0.221272 -0.632835 31 6 0 7.626958 0.623893 -1.206254 32 1 0 -1.531071 -2.011400 1.027995 33 1 0 -0.364598 1.030295 1.166875 34 1 0 -1.837306 0.404591 1.946538 35 1 0 -0.144510 -2.105103 -1.696902 36 1 0 -1.793039 -2.678414 -1.366031 37 1 0 -0.405745 -3.485489 -0.612949 38 1 0 -1.054398 1.230618 -1.320862 39 1 0 -2.797444 0.069748 -2.524688 40 1 0 -5.986408 -1.439168 0.947510 41 1 0 -5.196629 -0.303500 -3.122295 42 1 0 -3.541793 2.262296 2.294060 43 1 0 3.082645 -1.341310 3.205457 44 1 0 -2.695402 4.502702 -1.113500 45 1 0 5.102669 -0.932221 2.284575 46 1 0 3.095765 -0.119697 -1.425603 47 1 0 7.237102 -0.233055 1.296005 48 1 0 5.251698 0.581629 -2.434539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741815 4.675480 0.000000 4 O 4.603017 4.267242 6.291521 0.000000 5 N 5.065242 3.602268 6.180965 2.932828 0.000000 6 N 2.560106 5.329156 8.708537 3.119276 4.802071 7 N 5.923341 4.725788 6.524339 2.776122 1.349365 8 N 7.145755 4.944628 6.338914 4.780509 2.188136 9 N 9.346866 12.838992 15.775454 9.535052 11.078420 10 C 3.854594 2.894602 5.668281 1.403673 2.473623 11 C 2.831468 3.093496 6.361553 2.389614 3.834597 12 C 3.662851 2.956695 6.379160 2.404765 1.447741 13 C 5.009942 2.369913 4.134967 2.417237 2.905943 14 C 3.915609 4.094642 6.378397 2.813345 5.019607 15 C 1.747741 4.142741 7.829401 3.017752 4.299687 16 C 5.223077 1.351010 3.588677 3.734108 3.459975 17 C 6.249407 3.613732 3.609993 2.744529 3.654452 18 C 2.535795 6.250673 9.964924 4.387516 5.647916 19 C 6.529313 2.332934 2.342914 4.864036 4.499289 20 C 7.394574 4.108451 2.353275 4.133124 4.651453 21 C 5.946779 3.789784 6.065088 4.199638 1.341273 22 C 1.711201 6.000719 10.140753 5.128677 5.859918 23 C 7.488704 3.588612 1.338691 4.990524 4.983264 24 C 3.976586 7.628468 11.122759 5.182856 6.602797 25 C 7.064528 5.350646 6.575809 4.015632 2.087523 26 C 4.701107 8.714758 12.425154 6.547433 7.724955 27 C 4.970870 8.057605 11.064632 4.904937 6.688586 28 C 6.075236 9.989672 13.528781 7.469763 8.744254 29 C 6.288259 9.419911 12.285298 6.074793 7.840128 30 C 6.762078 10.311534 13.470137 7.270859 8.800013 31 C 8.186760 11.701586 14.729314 8.496041 10.037451 32 H 2.769108 2.337688 6.065924 3.302332 4.099989 33 H 3.271550 3.889735 7.435383 2.588350 2.072549 34 H 3.396011 2.303284 6.348247 3.352711 2.058609 35 H 4.378510 4.951455 6.935056 2.524547 5.185769 36 H 4.785570 3.907428 5.443399 3.098984 5.164626 37 H 3.825228 4.602781 7.062297 3.843021 5.932343 38 H 5.198697 4.597102 6.384796 0.976463 2.440530 39 H 6.457145 4.490756 4.496054 2.322139 3.853705 40 H 6.932509 2.570386 2.607616 5.836786 5.200681 41 H 8.350068 5.192315 2.596310 4.753924 5.448820 42 H 5.851040 3.412699 6.090147 4.873509 2.130945 43 H 2.446812 6.810643 11.100094 6.172444 6.682464 44 H 7.999680 6.352467 7.067408 4.610153 3.128697 45 H 4.432390 8.685951 12.661080 7.041751 7.965053 46 H 4.899611 7.440408 10.142804 3.980715 6.039482 47 H 6.775532 10.845942 14.521419 8.507396 9.647134 48 H 7.111892 9.899923 12.406601 6.233085 8.151285 6 7 8 9 10 6 N 0.000000 7 N 5.084426 0.000000 8 N 6.954558 2.253120 0.000000 9 N 7.606857 10.686578 12.684221 0.000000 10 C 3.225006 2.970192 4.486107 10.372328 0.000000 11 C 2.493219 4.448512 5.927848 10.042252 1.560040 12 C 3.574403 2.424896 3.605098 10.418555 1.545764 13 C 4.665253 3.410799 4.381686 11.813987 1.533408 14 C 3.019270 5.375888 7.007271 10.087826 2.549316 15 C 1.297801 4.884255 6.486083 8.865858 2.552796 16 C 5.516036 4.292815 4.648365 12.914360 2.574931 17 C 5.491361 3.696590 4.702756 12.206104 2.546354 18 C 1.376177 5.981932 7.749244 6.861571 4.432225 19 C 6.845824 5.213161 5.191416 14.210605 3.864401 20 C 6.826394 4.720841 5.238044 13.559328 3.841443 21 C 6.047797 2.196904 1.322916 12.271177 3.592798 22 C 2.313638 6.462001 7.933931 7.770530 4.805840 23 C 7.388275 5.367044 5.445499 14.481171 4.329590 24 C 2.452007 6.698497 8.599420 5.392195 5.541349 25 C 6.393834 1.322885 1.352373 11.729291 4.116161 26 C 3.740932 7.871541 9.662991 4.830544 6.827397 27 C 2.827278 6.511724 8.592248 4.832111 5.603546 28 C 4.874851 8.731626 10.591080 3.508913 7.926311 29 C 4.211901 7.523391 9.620250 3.510231 6.895612 30 C 5.068025 8.580119 10.575768 2.591130 7.960786 31 C 6.462642 9.712518 11.714326 1.162479 9.278357 32 H 3.327781 4.960941 6.080601 10.932842 2.142668 33 H 2.957400 2.728624 4.163980 9.442150 2.158855 34 H 4.052606 3.300425 3.916867 11.098388 2.193343 35 H 2.786663 5.283362 7.156378 9.301439 2.825812 36 H 4.056773 5.498547 6.956677 11.051023 2.763840 37 H 3.253833 6.380984 7.967334 10.131177 3.498644 38 H 3.779277 1.924606 4.053523 9.705037 1.932043 39 H 5.262973 3.549463 4.946847 11.503289 2.706993 40 H 7.578338 6.047547 5.742917 15.050537 4.727335 41 H 7.568425 5.299455 5.828030 13.969173 4.711582 42 H 6.398418 3.226010 2.151710 12.878340 4.001190 43 H 3.357429 7.319082 8.674779 7.741877 5.824688 44 H 7.097989 2.102353 2.148974 11.891984 4.950480 45 H 4.104275 8.276886 9.910801 5.632040 7.117909 46 H 2.445617 5.775727 7.936223 5.652445 4.823252 47 H 5.841743 9.677675 11.461444 3.490389 8.904944 48 H 4.841548 7.667536 9.824428 3.492914 7.224285 11 12 13 14 15 11 C 0.000000 12 C 2.543877 0.000000 13 C 2.523345 2.526978 0.000000 14 C 1.529573 3.900679 3.069037 0.000000 15 C 1.504464 2.902743 3.869411 2.485253 0.000000 16 C 3.157136 3.097547 1.394965 3.822173 4.485570 17 C 3.566689 3.637835 1.396220 3.624649 4.913300 18 C 3.671560 4.440559 5.902373 4.274334 2.218419 19 C 4.436258 4.400032 2.450181 4.840693 5.822998 20 C 4.740662 4.802545 2.440861 4.679580 6.165791 21 C 4.893977 2.531337 3.604619 6.108664 5.428046 22 C 3.911239 4.570759 6.186458 4.755010 2.436640 23 C 5.068381 5.084471 2.796286 5.178033 6.524049 24 C 4.936321 5.562395 7.038315 5.324990 3.581465 25 C 5.633631 3.474077 4.211868 6.558686 6.141962 26 C 6.165913 6.696754 8.332065 6.600577 4.727164 27 C 5.215399 5.817050 7.052288 5.366858 4.118168 28 C 7.356755 7.825265 9.435224 7.674210 5.974060 29 C 6.577250 7.084285 8.321711 6.637950 5.503198 30 C 7.538507 7.999432 9.435821 7.695266 6.303438 31 C 8.912714 9.321778 10.734754 9.000704 7.713838 32 H 1.094528 2.815317 2.630503 2.150946 2.107913 33 H 2.798928 1.093116 3.463066 4.145799 2.576928 34 H 2.761191 1.090013 2.831079 4.230362 3.117144 35 H 2.163891 4.179225 3.540544 1.090952 2.740772 36 H 2.170750 4.235639 2.695545 1.093017 3.440419 37 H 2.163321 4.699197 4.010177 1.093050 2.718625 38 H 3.219252 2.407970 2.730375 3.777440 3.744257 39 H 3.755428 3.871276 2.129538 3.635115 4.939416 40 H 5.147269 5.084134 3.426238 5.618091 6.463656 41 H 5.624595 5.710983 3.426277 5.386003 7.023897 42 H 5.083063 2.871318 3.912506 6.384282 5.611295 43 H 4.945783 5.447475 7.187899 5.796344 3.496763 44 H 6.481319 4.457012 5.009805 7.273826 6.979390 45 H 6.352762 6.869963 8.599351 6.909076 4.857617 46 H 4.561180 5.220312 6.206657 4.604085 3.709178 47 H 8.296815 8.726489 10.419202 8.650256 6.871336 48 H 7.040643 7.519128 8.571903 6.966190 6.134252 16 17 18 19 20 16 C 0.000000 17 C 2.370898 0.000000 18 C 6.636813 6.811443 0.000000 19 C 1.384531 2.782557 7.995406 0.000000 20 C 2.757745 1.391042 8.146046 2.424379 0.000000 21 C 3.733894 4.287397 6.818441 4.491473 4.968148 22 C 6.653066 7.288309 1.372841 8.005429 8.554138 23 C 2.367678 2.385498 8.642311 1.386615 1.385707 24 C 7.910784 7.791059 1.469614 9.261190 9.159373 25 C 4.869852 4.320289 7.246707 5.536091 5.045486 26 C 9.122194 9.148250 2.509675 10.487151 10.513439 27 C 8.110598 7.571598 2.480086 9.410818 8.942282 28 C 10.317322 10.141874 3.778320 11.674567 11.519801 29 C 9.431036 8.739433 3.759511 10.714019 10.099490 30 C 10.461304 9.964237 4.270470 11.783188 11.337539 31 C 11.806445 11.181512 5.699100 13.113727 12.544878 32 H 2.737045 3.849661 4.306278 3.965758 4.815722 33 H 4.135064 4.487955 3.618112 5.466184 5.743640 34 H 2.891689 4.126887 4.774016 4.169102 5.121110 35 H 4.555656 3.838258 4.085080 5.574672 4.989702 36 H 3.359801 2.996214 5.340817 4.140579 3.838760 37 H 4.536599 4.625538 4.294929 5.497344 5.570176 38 H 4.016861 2.900661 4.922071 5.071799 4.219992 39 H 3.351165 1.084190 6.602266 3.866676 2.148884 40 H 2.152527 3.865917 8.647399 1.083413 3.410465 41 H 3.841759 2.165526 8.915062 3.399938 1.084103 42 H 3.662529 4.780033 7.091162 4.347915 5.340175 43 H 7.571426 8.327569 2.219111 8.913130 9.580166 44 H 5.756538 4.869208 7.952416 6.317578 5.499416 45 H 9.245034 9.539804 2.743334 10.612889 10.879482 46 H 7.347798 6.611911 2.666419 8.602692 7.970684 47 H 11.248720 11.171938 4.654450 12.614948 12.548769 48 H 9.771265 8.822276 4.627366 10.999129 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 5.035167 8.843289 0.000000 24 C 7.812570 2.537656 9.795532 0.000000 25 C 2.088216 7.656745 5.589216 7.940867 0.000000 26 C 8.862036 3.026623 11.096587 1.402550 9.064121 27 C 7.969961 3.773517 9.753582 1.402125 7.743564 28 C 9.899201 4.409303 12.200111 2.423994 9.888051 29 C 9.106337 4.955317 10.987183 2.424554 8.688293 30 C 10.014445 5.216011 12.155821 2.801067 9.721080 31 C 11.240874 6.621015 13.425765 4.229717 10.797600 32 H 4.930340 4.212150 4.836402 5.685534 6.023368 33 H 3.204242 3.815518 6.126466 4.642549 3.869754 34 H 2.645207 4.589953 5.110987 6.037821 4.133854 35 H 6.389586 4.861566 5.729286 4.885473 6.511185 36 H 6.128692 5.779448 4.317230 6.388297 6.558655 37 H 6.990768 4.636517 5.931930 5.352127 7.578448 38 H 3.677804 5.656200 5.121126 5.612069 3.142330 39 H 4.678495 7.270192 3.372959 7.412491 4.269649 40 H 5.000038 8.506759 2.161903 9.977034 6.282076 41 H 5.756124 9.426865 2.144174 9.832074 5.514619 42 H 1.081217 6.932708 5.130013 8.200952 3.147969 43 H 7.601883 1.080651 9.814572 2.947162 8.461455 44 H 3.133817 8.477110 6.176586 8.505957 1.081398 45 H 9.018537 2.730274 11.340668 2.164135 9.447463 46 H 7.359454 4.036573 8.847528 2.145800 7.026282 47 H 10.755629 5.070225 13.190914 3.407445 10.804790 48 H 9.429798 5.897183 11.140155 3.408206 8.784841 26 27 28 29 30 26 C 0.000000 27 C 2.413860 0.000000 28 C 1.384445 2.788013 0.000000 29 C 2.788492 1.385361 2.426155 0.000000 30 C 2.411077 2.410675 1.402185 1.401056 0.000000 31 C 3.716675 3.717462 2.451682 2.452101 1.428651 32 H 6.805279 6.136978 8.072391 7.515540 8.387999 33 H 5.722915 4.950777 6.823859 6.188441 7.029148 34 H 7.064657 6.497622 8.284333 7.805065 8.616401 35 H 6.221842 4.672743 7.160946 5.858602 7.009885 36 H 7.681658 6.353333 8.739124 7.592361 8.704920 37 H 6.510125 5.542293 7.606125 6.792340 7.733873 38 H 6.935842 5.266358 7.790135 6.342293 7.535975 39 H 8.799251 7.013708 9.684915 8.089058 9.373511 40 H 11.144168 10.235084 12.380534 11.565709 12.578949 41 H 11.211426 9.484450 12.144859 10.563683 11.854766 42 H 9.182037 8.519523 10.299749 9.711961 10.545733 43 H 2.919658 4.319342 4.254868 5.319393 5.297106 44 H 9.628389 8.158611 10.340663 8.981910 10.047854 45 H 1.085005 3.403579 2.130622 3.873399 3.387963 46 H 3.392131 1.084215 3.872143 2.147896 3.397577 47 H 2.146848 3.872743 1.084742 3.408495 2.158282 48 H 3.873343 2.148149 3.408666 1.084861 2.157171 31 32 33 34 35 31 C 0.000000 32 H 9.788060 0.000000 33 H 8.346369 3.260653 0.000000 34 H 9.978000 2.602789 1.779958 0.000000 35 H 8.251295 3.058822 4.252103 4.736958 0.000000 36 H 9.983341 2.498978 4.712811 4.525482 1.776459 37 H 9.042308 2.476286 4.854047 4.871659 1.774448 38 H 8.703286 4.031752 2.589361 3.459937 3.477979 39 H 10.522048 4.307717 4.524271 4.585394 3.528918 40 H 13.936235 4.492655 6.144193 4.648929 6.447026 41 H 12.999063 5.794664 6.597311 6.122050 5.549902 42 H 11.818526 4.889826 3.589281 2.545018 6.822278 43 H 6.631440 5.145555 4.654440 5.370192 5.918702 44 H 11.027460 6.955227 4.763440 5.186008 7.107073 45 H 4.580328 6.837407 5.915381 7.075634 6.690344 46 H 4.597037 5.568329 4.474096 5.998450 3.809832 47 H 2.673508 8.950710 7.707047 9.120015 8.182314 48 H 2.674384 8.044805 6.686872 8.335415 6.073030 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978463 4.812854 0.000000 39 H 3.147016 4.691981 2.415580 0.000000 40 H 4.946973 6.145426 6.049627 4.949997 0.000000 41 H 4.506562 6.274906 4.770404 2.500507 4.298465 42 H 6.392576 7.163975 4.507677 5.346181 4.635750 43 H 6.816058 5.598802 6.649624 8.330732 9.346423 44 H 7.241993 8.324919 3.666391 4.653272 7.098190 45 H 7.995430 6.727365 7.455637 9.302942 11.180893 46 H 5.518241 4.924381 4.365566 5.997815 9.479374 47 H 9.726750 8.522649 8.816990 10.741578 13.282973 48 H 7.835681 7.201825 6.436482 8.065906 11.908690 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.472051 7.596038 0.000000 44 H 5.778492 4.165004 9.283948 0.000000 45 H 11.649252 9.215843 2.257405 10.094315 0.000000 46 H 8.466188 7.972889 4.789491 7.416305 4.295728 47 H 13.195605 11.108892 4.704653 11.264446 2.453958 48 H 10.508282 10.124711 6.341296 8.959707 4.958224 46 47 48 46 H 0.000000 47 H 4.956882 0.000000 48 H 2.481503 4.303777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758268 0.0625726 0.0596923 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5485906959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000001 0.000000 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2863 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1706. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 658. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 5 cycles NFock= 5 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 0.000001728 -0.000002656 -0.000000245 2 9 0.000000539 -0.000001974 0.000000320 3 9 -0.000000450 0.000001169 0.000000039 4 8 -0.000001655 0.000002471 0.000001742 5 7 0.000000646 -0.000000271 0.000001977 6 7 -0.000001523 -0.000001324 -0.000000552 7 7 -0.000001941 0.000000138 0.000004102 8 7 -0.000000333 -0.000001367 0.000004328 9 7 -0.000000905 0.000001613 -0.000000506 10 6 -0.000000757 0.000000396 -0.000000509 11 6 0.000000711 -0.000000500 -0.000002044 12 6 -0.000000148 -0.000001700 0.000000817 13 6 0.000000666 0.000000065 0.000002783 14 6 -0.000000326 0.000002037 -0.000001200 15 6 0.000000314 -0.000000070 -0.000003809 16 6 0.000001736 0.000000223 -0.000002162 17 6 -0.000000358 0.000001622 0.000000297 18 6 0.000002500 -0.000000140 -0.000000492 19 6 -0.000001716 -0.000000498 -0.000001513 20 6 0.000000536 0.000002099 -0.000000022 21 6 -0.000000005 -0.000001478 0.000003652 22 6 -0.000000673 -0.000002383 -0.000002621 23 6 -0.000000204 0.000000245 0.000002419 24 6 -0.000000563 -0.000000701 -0.000001641 25 6 0.000001793 0.000000617 0.000002557 26 6 -0.000000768 -0.000000922 -0.000002107 27 6 0.000000078 0.000000369 0.000001168 28 6 0.000000511 0.000000064 -0.000002988 29 6 0.000000119 0.000001690 -0.000000796 30 6 -0.000000767 0.000000259 0.000000096 31 6 0.000001164 0.000002188 -0.000001001 32 1 -0.000000092 -0.000001639 -0.000001461 33 1 0.000000242 -0.000001070 0.000000925 34 1 0.000000546 -0.000001871 0.000001172 35 1 -0.000000266 0.000001430 -0.000002003 36 1 -0.000000318 0.000000906 -0.000002464 37 1 0.000000427 0.000000281 -0.000003479 38 1 0.000000295 0.000000343 0.000001441 39 1 -0.000000806 0.000002448 0.000000362 40 1 0.000000550 -0.000001051 -0.000000184 41 1 -0.000000409 0.000002861 0.000000941 42 1 0.000000490 -0.000002997 0.000003119 43 1 0.000000441 -0.000003075 -0.000001650 44 1 -0.000000703 0.000001282 0.000005103 45 1 0.000000495 -0.000002130 -0.000001491 46 1 -0.000000665 0.000001528 -0.000000835 47 1 0.000000095 -0.000001036 -0.000001598 48 1 -0.000000271 0.000002509 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005103 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001625 RMS 0.000000430 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= -4.96D-10 DEPred=-5.38D-10 R= 9.22D-01 Trust test= 9.22D-01 RLast= 2.99D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00097 0.00294 0.00362 0.00382 0.00531 Eigenvalues --- 0.00761 0.00987 0.01265 0.01342 0.01508 Eigenvalues --- 0.01802 0.01845 0.01986 0.02059 0.02073 Eigenvalues --- 0.02133 0.02135 0.02142 0.02163 0.02177 Eigenvalues --- 0.02183 0.02184 0.02205 0.02211 0.02216 Eigenvalues --- 0.02238 0.02248 0.02269 0.02277 0.02291 Eigenvalues --- 0.02470 0.02484 0.02520 0.02911 0.03892 Eigenvalues --- 0.04834 0.04925 0.05472 0.05615 0.05626 Eigenvalues --- 0.05701 0.05841 0.06342 0.06371 0.06595 Eigenvalues --- 0.07001 0.08182 0.08581 0.09419 0.12605 Eigenvalues --- 0.14780 0.14955 0.15913 0.15960 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16007 Eigenvalues --- 0.16045 0.16104 0.16177 0.17023 0.17177 Eigenvalues --- 0.17779 0.19030 0.20107 0.21996 0.22256 Eigenvalues --- 0.22739 0.22822 0.23484 0.23785 0.24218 Eigenvalues --- 0.24335 0.24620 0.24867 0.24967 0.25025 Eigenvalues --- 0.25160 0.25590 0.25858 0.26471 0.26838 Eigenvalues --- 0.27581 0.28178 0.28828 0.29737 0.30401 Eigenvalues --- 0.31957 0.32986 0.33799 0.34445 0.34481 Eigenvalues --- 0.34506 0.34607 0.34803 0.35093 0.35368 Eigenvalues --- 0.35401 0.35413 0.35471 0.35507 0.35543 Eigenvalues --- 0.35605 0.35642 0.35802 0.35985 0.36031 Eigenvalues --- 0.36824 0.41454 0.41701 0.42477 0.42647 Eigenvalues --- 0.43002 0.44585 0.45072 0.45575 0.46410 Eigenvalues --- 0.46766 0.47356 0.47611 0.47640 0.48310 Eigenvalues --- 0.48572 0.48835 0.49464 0.50355 0.52255 Eigenvalues --- 0.53320 0.54448 0.56170 0.57242 0.62315 Eigenvalues --- 0.64074 0.66388 1.27280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.34429943D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.65008749D-04 Quartic linear search produced a step of 0.24760. Iteration 1 RMS(Cart)= 0.00005621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30275 0.00000 0.00000 0.00001 0.00001 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65256 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73583 0.00000 -0.00000 0.00000 -0.00000 2.73583 R9 2.53464 -0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45249 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55561 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00001 2.89772 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R26 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R29 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77717 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64975 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87038 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90495 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00001 0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91971 A19 1.90205 -0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87354 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94439 -0.00000 -0.00000 -0.00000 -0.00001 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94547 0.00000 0.00000 0.00000 0.00001 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00001 2.14759 A28 2.10581 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89677 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98248 -0.00000 -0.00000 -0.00000 -0.00000 1.98248 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 -0.00000 0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05526 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20632 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11089 -0.00000 0.00000 -0.00000 0.00000 2.11089 A50 2.12349 0.00000 -0.00000 0.00000 0.00000 2.12349 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00001 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00001 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06913 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12283 0.00000 -0.00000 0.00000 0.00000 2.12283 A68 2.15769 0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 -0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 0.00000 2.10082 A75 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A78 2.09089 0.00000 -0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 -0.00000 0.00000 -0.00000 2.09449 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 A85 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00655 0.00000 -0.00000 0.00001 0.00001 0.00656 D2 3.12413 0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 -0.00000 0.00000 -0.00001 -0.00001 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80513 -0.00000 -0.00001 0.00001 -0.00000 -2.80514 D6 -0.72513 0.00000 -0.00001 0.00001 -0.00000 -0.72513 D7 1.39697 0.00000 -0.00001 0.00001 -0.00000 1.39697 D8 3.10359 0.00000 -0.00001 -0.00000 -0.00001 3.10358 D9 0.00079 0.00000 0.00000 0.00001 0.00001 0.00080 D10 -0.98872 0.00000 0.00000 -0.00001 -0.00001 -0.98873 D11 1.09643 -0.00000 -0.00000 -0.00002 -0.00002 1.09641 D12 -3.12596 0.00000 -0.00000 -0.00002 -0.00002 -3.12598 D13 2.10491 0.00000 -0.00001 -0.00003 -0.00003 2.10487 D14 -2.09313 -0.00000 -0.00001 -0.00003 -0.00004 -2.09318 D15 -0.03234 -0.00000 -0.00001 -0.00003 -0.00004 -0.03238 D16 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14032 -0.00000 -0.00000 -0.00001 -0.00001 -3.14033 D18 -3.10364 0.00000 0.00001 0.00001 0.00002 -3.10362 D19 0.04525 -0.00000 0.00001 0.00001 0.00001 0.04527 D20 -0.00675 -0.00000 -0.00000 -0.00001 -0.00001 -0.00676 D21 -3.12302 -0.00000 -0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 0.00000 0.00001 0.00332 D23 -3.13452 -0.00000 -0.00000 0.00000 0.00000 -3.13452 D24 0.00473 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D25 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00001 -0.00000 0.00826 D27 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D28 -0.00822 0.00000 -0.00000 0.00001 0.00001 -0.00821 D29 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91712 -0.00000 -0.00001 -0.00000 -0.00001 -0.91713 D31 1.24915 -0.00000 -0.00001 -0.00000 -0.00001 1.24914 D32 -2.98515 -0.00000 -0.00001 -0.00000 -0.00001 -2.98515 D33 -2.98772 0.00000 -0.00000 0.00000 -0.00000 -2.98772 D34 -0.82145 0.00000 -0.00001 -0.00000 -0.00001 -0.82146 D35 1.22744 0.00000 -0.00000 0.00000 -0.00000 1.22744 D36 1.17940 -0.00000 -0.00000 -0.00001 -0.00001 1.17939 D37 -2.93751 -0.00000 -0.00000 -0.00001 -0.00001 -2.93753 D38 -0.88862 -0.00000 -0.00000 -0.00001 -0.00001 -0.88863 D39 1.16919 -0.00000 0.00001 -0.00000 0.00001 1.16920 D40 -0.91526 0.00000 0.00001 0.00000 0.00001 -0.91524 D41 -3.01620 -0.00000 0.00001 0.00000 0.00001 -3.01619 D42 -3.06273 -0.00000 0.00001 0.00000 0.00001 -3.06273 D43 1.13600 0.00000 0.00001 0.00001 0.00001 1.13602 D44 -0.96494 0.00000 0.00001 0.00000 0.00001 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00001 0.00001 -0.95706 D46 -3.04151 0.00000 0.00000 0.00001 0.00001 -3.04150 D47 1.14073 0.00000 0.00000 0.00001 0.00001 1.14075 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09111 D49 0.05564 0.00000 0.00001 0.00001 0.00001 0.05565 D50 1.13172 0.00000 0.00000 0.00001 0.00001 1.13173 D51 -2.00471 0.00000 0.00001 0.00001 0.00002 -2.00469 D52 -0.98096 -0.00000 0.00000 -0.00000 0.00000 -0.98095 D53 2.16580 -0.00000 0.00001 0.00000 0.00001 2.16581 D54 1.12590 0.00000 0.00000 -0.00002 -0.00002 1.12588 D55 -0.97611 -0.00000 -0.00000 -0.00002 -0.00002 -0.97613 D56 -3.06586 -0.00000 -0.00000 -0.00002 -0.00002 -3.06589 D57 -1.06798 -0.00000 0.00000 -0.00002 -0.00002 -1.06799 D58 3.11320 -0.00000 0.00000 -0.00002 -0.00002 3.11318 D59 1.02344 -0.00000 0.00000 -0.00002 -0.00002 1.02342 D60 -3.11747 0.00000 -0.00000 -0.00002 -0.00002 -3.11749 D61 1.06371 -0.00000 -0.00000 -0.00002 -0.00002 1.06368 D62 -1.02605 -0.00000 -0.00000 -0.00002 -0.00002 -1.02608 D63 1.92649 -0.00000 -0.00002 -0.00001 -0.00003 1.92646 D64 -1.24214 -0.00000 -0.00002 -0.00003 -0.00004 -1.24218 D65 -2.17889 -0.00000 -0.00002 -0.00001 -0.00003 -2.17892 D66 0.93567 -0.00000 -0.00002 -0.00003 -0.00005 0.93562 D67 -0.11175 -0.00000 -0.00002 -0.00002 -0.00003 -0.11178 D68 3.00281 -0.00000 -0.00001 -0.00003 -0.00005 3.00276 D69 -0.00046 0.00000 0.00000 0.00000 0.00001 -0.00045 D70 -3.14137 0.00000 0.00000 0.00001 0.00001 -3.14136 D71 3.13617 0.00000 -0.00000 0.00000 -0.00000 3.13617 D72 -0.00474 0.00000 -0.00000 0.00000 0.00000 -0.00474 D73 3.14058 -0.00000 -0.00000 -0.00000 -0.00001 3.14057 D74 0.00751 -0.00000 -0.00000 -0.00001 -0.00001 0.00750 D75 0.00382 -0.00000 0.00000 -0.00000 -0.00000 0.00382 D76 -3.12925 -0.00000 0.00000 -0.00000 -0.00000 -3.12925 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13935 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 0.00001 0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 0.00001 0.00001 3.13918 D88 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D89 -3.04978 0.00000 -0.00002 0.00001 -0.00001 -3.04979 D90 0.09236 0.00000 -0.00002 0.00001 -0.00001 0.09235 D91 0.09606 -0.00000 -0.00002 0.00000 -0.00002 0.09604 D92 -3.04499 -0.00000 -0.00002 0.00000 -0.00002 -3.04501 D93 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 0.00000 -0.00000 0.00000 -0.00000 0.01185 D103 0.00422 -0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13028 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 -0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.177509D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747960 -1.707015 2.571189 2 9 0 -3.564562 -1.105250 1.741196 3 9 0 -7.000153 -1.093502 -1.430034 4 8 0 -0.861773 0.275435 -1.258468 5 7 0 -2.122254 2.034150 0.721317 6 7 0 1.547158 -1.025378 0.236493 7 7 0 -1.818800 2.733199 -0.392248 8 7 0 -3.501076 3.733204 0.724213 9 7 0 8.640295 0.951553 -1.672278 10 6 0 -1.551561 -0.214019 -0.138237 11 6 0 -0.886409 -1.566826 0.263283 12 6 0 -1.423421 0.801867 1.019754 13 6 0 -3.028295 -0.454904 -0.473741 14 6 0 -0.802963 -2.518230 -0.931479 15 6 0 0.476637 -1.387795 0.874399 16 6 0 -3.962206 -0.885139 0.468930 17 6 0 -3.505780 -0.253452 -1.770220 18 6 0 2.647590 -0.971268 1.061108 19 6 0 -5.297953 -1.106757 0.179807 20 6 0 -4.837879 -0.462858 -2.111771 21 6 0 -3.127275 2.640842 1.370064 22 6 0 2.399825 -1.308943 2.368502 23 6 0 -5.713318 -0.886402 -1.124652 24 6 0 3.942177 -0.567595 0.494668 25 6 0 -2.675458 3.740226 -0.346871 26 6 0 5.121645 -0.596215 1.253075 27 6 0 4.007510 -0.140525 -0.839234 28 6 0 6.330149 -0.206297 0.701554 29 6 0 5.211303 0.251037 -1.402073 30 6 0 6.381938 0.221208 -0.632866 31 6 0 7.626985 0.623799 -1.206298 32 1 0 -1.531061 -2.011382 1.027997 33 1 0 -0.364625 1.030335 1.166910 34 1 0 -1.837320 0.404599 1.946573 35 1 0 -0.144507 -2.105030 -1.696906 36 1 0 -1.793016 -2.678391 -1.366025 37 1 0 -0.405691 -3.485432 -0.612964 38 1 0 -1.054410 1.230674 -1.320815 39 1 0 -2.797416 0.069782 -2.524679 40 1 0 -5.986408 -1.439210 0.947459 41 1 0 -5.196579 -0.303508 -3.122326 42 1 0 -3.541884 2.262230 2.294068 43 1 0 3.082647 -1.341243 3.205471 44 1 0 -2.695484 4.502720 -1.113437 45 1 0 5.102678 -0.932155 2.284588 46 1 0 3.095788 -0.119779 -1.425628 47 1 0 7.237117 -0.233043 1.295994 48 1 0 5.251729 0.581497 -2.434587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432703 0.000000 3 F 8.741821 4.675481 0.000000 4 O 4.603001 4.267240 6.291513 0.000000 5 N 5.065222 3.602254 6.180973 2.932821 0.000000 6 N 2.560108 5.329183 8.708529 3.119290 4.802120 7 N 5.923320 4.725776 6.524344 2.776120 1.349363 8 N 7.145741 4.944585 6.338881 4.780493 2.188137 9 N 9.346868 12.839033 15.775442 9.535076 11.078528 10 C 3.854584 2.894604 5.668279 1.403670 2.473619 11 C 2.831473 3.093506 6.361543 2.389615 3.834597 12 C 3.662832 2.956696 6.379171 2.404760 1.447741 13 C 5.009938 2.369911 4.134968 2.417231 2.905936 14 C 3.915624 4.094647 6.378367 2.813351 5.019604 15 C 1.747745 4.142760 7.829394 3.017747 4.299695 16 C 5.223087 1.351011 3.588677 3.734102 3.459967 17 C 6.249399 3.613731 3.609993 2.744520 3.654453 18 C 2.535796 6.250704 9.964922 4.387519 5.647956 19 C 6.529325 2.332934 2.342914 4.864030 4.499289 20 C 7.394569 4.108450 2.353276 4.133114 4.651458 21 C 5.946765 3.789744 6.065068 4.199622 1.341274 22 C 1.711199 6.000743 10.140754 5.128663 5.859922 23 C 7.488709 3.588612 1.338690 4.990518 4.983269 24 C 3.976586 7.628501 11.122753 5.182868 6.602860 25 C 7.064510 5.350622 6.575801 4.015624 2.087524 26 C 4.701109 8.714791 12.425151 6.547435 7.725002 27 C 4.970869 8.057641 11.064621 4.904966 6.688687 28 C 6.075239 9.989708 13.528775 7.469771 8.744318 29 C 6.288259 9.419949 12.285284 6.074822 7.840238 30 C 6.762080 10.311572 13.470127 7.270878 8.800106 31 C 8.186763 11.701626 14.729303 8.496063 10.037552 32 H 2.769119 2.337702 6.065920 3.302332 4.099986 33 H 3.271534 3.889745 7.435391 2.588337 2.072548 34 H 3.395988 2.303299 6.348277 3.352709 2.058610 35 H 4.378532 4.951452 6.935005 2.524542 5.185759 36 H 4.785580 3.907425 5.443367 3.099011 5.164633 37 H 3.825246 4.602804 7.062285 3.843021 5.932342 38 H 5.198678 4.597098 6.384793 0.976462 2.440526 39 H 6.457133 4.490757 4.496052 2.322132 3.853709 40 H 6.932527 2.570386 2.607617 5.836780 5.200678 41 H 8.350059 5.192313 2.596310 4.753913 5.448827 42 H 5.851023 3.412639 6.090115 4.873485 2.130942 43 H 2.446807 6.810667 11.100096 6.172426 6.682462 44 H 7.999662 6.352444 7.067398 4.610149 3.128699 45 H 4.432394 8.685982 12.661081 7.041746 7.965075 46 H 4.899608 7.440442 10.142790 3.980756 6.039598 47 H 6.775535 10.845977 14.521414 8.507399 9.647188 48 H 7.111892 9.899962 12.406585 6.233124 8.151414 6 7 8 9 10 6 N 0.000000 7 N 5.084476 0.000000 8 N 6.954614 2.253120 0.000000 9 N 7.606856 10.686693 12.684386 0.000000 10 C 3.225025 2.970191 4.486090 10.372356 0.000000 11 C 2.493217 4.448515 5.927837 10.042247 1.560042 12 C 3.574446 2.424896 3.605098 10.418629 1.545764 13 C 4.665259 3.410795 4.381651 11.814000 1.533405 14 C 3.019244 5.375891 7.007250 10.087780 2.549317 15 C 1.297800 4.884263 6.486092 8.865857 2.552796 16 C 5.516048 4.292807 4.648323 12.914381 2.574930 17 C 5.491353 3.696593 4.702728 12.206096 2.546350 18 C 1.376179 5.981970 7.749300 6.861571 4.432237 19 C 6.845830 5.213159 5.191375 14.210617 3.864400 20 C 6.826381 4.720846 5.238013 13.559311 3.841438 21 C 6.047849 2.196903 1.322916 12.271318 3.592781 22 C 2.313636 6.462001 7.933951 7.770535 4.805835 23 C 7.388271 5.367048 5.445464 14.481167 4.329589 24 C 2.452006 6.698561 8.599510 5.392196 5.541366 25 C 6.393886 1.322885 1.352374 11.729436 4.116154 26 C 3.740933 7.871586 9.663068 4.830545 6.827408 27 C 2.827275 6.511833 8.592381 4.832111 5.603576 28 C 4.874851 8.731690 10.591183 3.508913 7.926327 29 C 4.211898 7.523511 9.620402 3.510231 6.895642 30 C 5.068023 8.580216 10.575905 2.591130 7.960810 31 C 6.462641 9.712626 11.714480 1.162479 9.278384 32 H 3.327779 4.960941 6.080585 10.932838 2.142669 33 H 2.957457 2.728616 4.163989 9.442234 2.158852 34 H 4.052641 3.300425 3.916869 11.098453 2.193348 35 H 2.786649 5.283357 7.156351 9.301401 2.825805 36 H 4.056757 5.498565 6.956660 11.050985 2.763855 37 H 3.253777 6.380985 7.967319 10.131083 3.498647 38 H 3.779304 1.924607 4.053514 9.705089 1.932043 39 H 5.262962 3.549471 4.946827 11.503275 2.706991 40 H 7.578347 6.047542 5.742872 15.050555 4.727335 41 H 7.568405 5.299463 5.828004 13.969141 4.711576 42 H 6.398463 3.226007 2.151714 12.878481 4.001163 43 H 3.357429 7.319074 8.674795 7.741886 5.824680 44 H 7.098042 2.102354 2.148975 11.892140 4.950475 45 H 4.104279 8.276903 9.910849 5.632040 7.117913 46 H 2.445610 5.775858 7.936366 5.652446 4.823288 47 H 5.841744 9.677726 11.461538 3.490388 8.904956 48 H 4.841545 7.667682 9.824606 3.492913 7.224321 11 12 13 14 15 11 C 0.000000 12 C 2.543881 0.000000 13 C 2.523341 2.526978 0.000000 14 C 1.529572 3.900682 3.069029 0.000000 15 C 1.504463 2.902752 3.869408 2.485248 0.000000 16 C 3.157137 3.097551 1.394963 3.822165 4.485577 17 C 3.566678 3.637839 1.396221 3.624628 4.913288 18 C 3.671561 4.440591 5.902377 4.274320 2.218420 19 C 4.436255 4.400041 2.450182 4.840677 5.823001 20 C 4.740649 4.802552 2.440861 4.679551 6.165777 21 C 4.893967 2.531337 3.604588 6.108645 5.428055 22 C 3.911238 4.570761 6.186454 4.755008 2.436640 23 C 5.068373 5.084481 2.796288 5.178008 6.524044 24 C 4.936318 5.562444 7.038323 5.324963 3.581465 25 C 5.633629 3.474077 4.211852 6.558679 6.141971 26 C 6.165913 6.696788 8.332070 6.600561 4.727166 27 C 5.215392 5.817125 7.052302 5.366809 4.118165 28 C 7.356754 7.825311 9.435231 7.674185 5.974061 29 C 6.577243 7.084364 8.321725 6.637898 5.503195 30 C 7.538502 7.999497 9.435832 7.695226 6.303437 31 C 8.912709 9.321849 10.734767 9.000661 7.713837 32 H 1.094529 2.815319 2.630504 2.150945 2.107915 33 H 2.798936 1.093115 3.463063 4.145804 2.576944 34 H 2.761197 1.090012 2.831092 4.230366 3.117151 35 H 2.163891 4.179224 3.540520 1.090952 2.740776 36 H 2.170751 4.235650 2.695548 1.093017 3.440416 37 H 2.163320 4.699200 4.010179 1.093050 2.718609 38 H 3.219254 2.407968 2.730371 3.777445 3.744256 39 H 3.755418 3.871280 2.129541 3.635097 4.939401 40 H 5.147268 5.084142 3.426237 5.618077 6.463662 41 H 5.624579 5.710989 3.426277 5.385969 7.023879 42 H 5.083041 2.871310 3.912462 6.384249 5.611297 43 H 4.945782 5.447470 7.187893 5.796345 3.496763 44 H 6.481319 4.457013 5.009791 7.273822 6.979400 45 H 6.352766 6.869978 8.599352 6.909075 4.857622 46 H 4.561168 5.220399 6.206672 4.604021 3.709169 47 H 8.296815 8.726527 10.419206 8.650237 6.871338 48 H 7.040634 7.519219 8.571921 6.966127 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636829 6.811435 0.000000 19 C 1.384532 2.782556 7.995418 0.000000 20 C 2.757742 1.391041 8.146035 2.424377 0.000000 21 C 3.733858 4.287375 6.818494 4.491442 4.968128 22 C 6.653077 7.288296 1.372841 8.005440 8.554126 23 C 2.367678 2.385499 8.642311 1.386614 1.385708 24 C 7.910801 7.791051 1.469613 9.261201 9.159360 25 C 4.869831 4.320280 7.246752 5.536074 5.045478 26 C 9.122210 9.148239 2.509675 10.487163 10.513425 27 C 8.110617 7.571593 2.480084 9.410828 8.942268 28 C 10.317340 10.141864 3.778320 11.674580 11.519786 29 C 9.431055 8.739427 3.759510 10.714029 10.099474 30 C 10.461323 9.964229 4.270469 11.783200 11.337523 31 C 11.806466 11.181505 5.699100 13.113739 12.544862 32 H 2.737050 3.849656 4.306281 3.965760 4.815715 33 H 4.135070 4.487950 3.618156 5.466193 5.743638 34 H 2.891711 4.126904 4.774042 4.169129 5.121132 35 H 4.555635 3.838213 4.085078 5.574640 4.989648 36 H 3.359791 2.996208 5.340807 4.140557 3.838739 37 H 4.536609 4.625526 4.294888 5.497346 5.570160 38 H 4.016856 2.900657 4.922084 5.071796 4.219988 39 H 3.351164 1.084191 6.602252 3.866675 2.148881 40 H 2.152528 3.865916 8.647416 1.083412 3.410464 41 H 3.841756 2.165524 8.915044 3.399937 1.084103 42 H 3.662476 4.780000 7.091212 4.347868 5.340143 43 H 7.571436 8.327555 2.219110 8.913141 9.580155 44 H 5.756518 4.869201 7.952461 6.317560 5.499408 45 H 9.245050 9.539794 2.743336 10.612904 10.879471 46 H 7.347816 6.611907 2.666415 8.602700 7.970670 47 H 11.248738 11.171926 4.654450 12.614961 12.548754 48 H 9.771286 8.822272 4.627364 10.999139 10.148649 21 22 23 24 25 21 C 0.000000 22 C 6.866332 0.000000 23 C 5.035144 8.843290 0.000000 24 C 7.812652 2.537656 9.795531 0.000000 25 C 2.088217 7.656752 5.589206 7.940944 0.000000 26 C 8.862105 3.026626 11.096587 1.402550 9.064180 27 C 7.970079 3.773516 9.753578 1.402124 7.743688 28 C 9.899291 4.409307 12.200110 2.423994 9.888134 29 C 9.106470 4.955319 10.987178 2.424555 8.688434 30 C 10.014564 5.216014 12.155817 2.801068 9.721199 31 C 11.241006 6.621019 13.425762 4.229718 10.797735 32 H 4.930324 4.212154 4.836399 5.685534 6.023362 33 H 3.204253 3.815525 6.126472 4.642611 3.869753 34 H 2.645209 4.589951 5.111014 6.037861 4.133856 35 H 6.389563 4.861576 5.729240 4.885457 6.511169 36 H 6.128676 5.779446 4.317205 6.388277 6.558660 37 H 6.990755 4.636504 5.931922 5.352063 7.578442 38 H 3.677795 5.656188 5.121125 5.612097 3.142326 39 H 4.678480 7.270173 3.372959 7.412477 4.269646 40 H 5.000005 8.506776 2.161902 9.977050 6.282056 41 H 5.756108 9.426847 2.144175 9.832052 5.514615 42 H 1.081217 6.932729 5.129976 8.201031 3.147971 43 H 7.601898 1.080651 9.814574 2.947164 8.461456 44 H 3.133818 8.477117 6.176575 8.506035 1.081398 45 H 9.018580 2.730279 11.340670 2.164135 9.447492 46 H 7.359581 4.036570 8.847522 2.145798 7.026424 47 H 10.755711 5.070230 13.190913 3.407445 10.804860 48 H 9.429951 5.897184 11.140149 3.408207 8.785011 26 27 28 29 30 26 C 0.000000 27 C 2.413858 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788492 1.385361 2.426153 0.000000 30 C 2.411077 2.410674 1.402184 1.401056 0.000000 31 C 3.716675 3.717463 2.451681 2.452102 1.428651 32 H 6.805282 6.136972 8.072393 7.515534 8.387996 33 H 5.722958 4.950868 6.823915 6.188534 7.029225 34 H 7.064684 6.497685 8.284371 7.805132 8.616458 35 H 6.221838 4.672699 7.160933 5.858555 7.009854 36 H 7.681646 6.353296 8.739104 7.592320 8.704888 37 H 6.510079 5.542196 7.606065 6.792239 7.733789 38 H 6.935856 5.266416 7.790159 6.342353 7.536019 39 H 8.799233 7.013698 9.684897 8.089046 9.373496 40 H 11.144186 10.235098 12.380554 11.565723 12.578966 41 H 11.211403 9.484425 12.144832 10.563654 11.854737 42 H 9.182108 8.519634 10.299843 9.712087 10.545851 43 H 2.919664 4.319345 4.254877 5.319398 5.297114 44 H 9.628449 8.158740 10.340749 8.982060 10.047980 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147897 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158280 48 H 3.873341 2.148150 3.408664 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346450 3.260661 0.000000 34 H 9.978062 2.602794 1.779958 0.000000 35 H 8.251260 3.058823 4.252106 4.736960 0.000000 36 H 9.983306 2.498972 4.712824 4.525493 1.776459 37 H 9.042218 2.476295 4.854049 4.871666 1.774446 38 H 8.703335 4.031754 2.589347 3.459938 3.477973 39 H 10.522034 4.307714 4.524263 4.585409 3.528873 40 H 13.936253 4.492658 6.144204 4.648955 6.446998 41 H 12.999033 5.794655 6.597307 6.122072 5.549841 42 H 11.818657 4.889796 3.589293 2.545012 6.822244 43 H 6.631448 5.145560 4.654439 5.370183 5.918715 44 H 11.027603 6.955224 4.763438 5.186010 7.107059 45 H 4.580328 6.837415 5.915401 7.075644 6.690357 46 H 4.597039 5.568318 4.474201 5.998521 3.809767 47 H 2.673506 8.950713 7.707092 9.120046 8.182307 48 H 2.674384 8.044796 6.686978 8.335494 6.072969 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978489 4.812853 0.000000 39 H 3.147023 4.691967 2.415580 0.000000 40 H 4.946949 6.145433 6.049624 4.949996 0.000000 41 H 4.506540 6.274882 4.770400 2.500502 4.298465 42 H 6.392539 7.163949 4.507662 5.346156 4.635699 43 H 6.816057 5.598794 6.649607 8.330711 9.346441 44 H 7.242003 8.324915 3.666390 4.653271 7.098169 45 H 7.995431 6.727344 7.455635 9.302924 11.180914 46 H 5.518193 4.924267 4.365645 5.997808 9.479384 47 H 9.726735 8.522598 8.817005 10.741559 13.282994 48 H 7.835632 7.201710 6.436560 8.065897 11.908703 41 42 43 44 45 41 H 0.000000 42 H 6.217584 0.000000 43 H 10.472034 7.596057 0.000000 44 H 5.778489 4.165006 9.283947 0.000000 45 H 11.649232 9.215890 2.257411 10.094343 0.000000 46 H 8.466161 7.973004 4.789491 7.416454 4.295726 47 H 13.195579 11.108978 4.704661 11.264518 2.453957 48 H 10.508251 10.124854 6.341301 8.959890 4.958223 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481505 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758274 0.0625721 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478212142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000001 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3550 3033. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000387 -0.000001645 -0.000001668 2 9 0.000000441 -0.000001767 -0.000000337 3 9 -0.000001002 0.000001073 0.000000038 4 8 0.000000073 0.000001388 0.000000543 5 7 -0.000000918 0.000000087 0.000002382 6 7 -0.000000723 0.000000139 -0.000000284 7 7 0.000000230 0.000001048 0.000003556 8 7 0.000001109 -0.000000849 0.000004783 9 7 -0.000001052 0.000001662 -0.000000337 10 6 -0.000000421 -0.000000441 0.000000710 11 6 0.000000369 0.000000123 -0.000001695 12 6 0.000000337 -0.000001595 0.000000314 13 6 -0.000000293 0.000000165 0.000000408 14 6 -0.000000358 0.000001167 -0.000002070 15 6 0.000000724 -0.000001535 -0.000002084 16 6 0.000001116 -0.000000540 0.000000046 17 6 -0.000000346 0.000001799 0.000000421 18 6 0.000000865 -0.000000782 -0.000001184 19 6 -0.000001350 -0.000000379 -0.000001104 20 6 -0.000000560 0.000001788 0.000000389 21 6 0.000000056 -0.000002268 0.000003373 22 6 0.000000467 -0.000002770 -0.000001906 23 6 0.000001126 0.000000830 0.000001350 24 6 -0.000000102 -0.000000477 -0.000001352 25 6 -0.000000477 -0.000000634 0.000003090 26 6 0.000000289 -0.000000878 -0.000001913 27 6 -0.000000222 0.000000877 -0.000000221 28 6 -0.000000390 -0.000000410 -0.000001732 29 6 -0.000000041 0.000001464 -0.000000426 30 6 -0.000000319 0.000000654 -0.000000626 31 6 0.000000917 0.000001976 -0.000001206 32 1 0.000000258 -0.000001371 -0.000001480 33 1 0.000000260 -0.000001047 0.000001235 34 1 0.000000224 -0.000002000 0.000001036 35 1 -0.000000294 0.000001558 -0.000001908 36 1 -0.000000265 0.000001108 -0.000002313 37 1 0.000000169 0.000000457 -0.000003396 38 1 -0.000000054 0.000001333 0.000001607 39 1 -0.000000632 0.000002307 0.000000661 40 1 0.000000533 -0.000001160 -0.000000016 41 1 -0.000000469 0.000002866 0.000000849 42 1 0.000000156 -0.000002315 0.000003202 43 1 0.000000721 -0.000003016 -0.000001768 44 1 -0.000000506 0.000001096 0.000005090 45 1 0.000000475 -0.000002154 -0.000001532 46 1 -0.000000293 0.000001534 -0.000000784 47 1 0.000000280 -0.000001049 -0.000001390 48 1 -0.000000493 0.000002581 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005090 RMS 0.000001429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000818 RMS 0.000000223 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.02D-10 DEPred=-1.18D-10 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.59D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00093 0.00286 0.00310 0.00361 0.00524 Eigenvalues --- 0.00721 0.00989 0.01275 0.01410 0.01511 Eigenvalues --- 0.01803 0.01849 0.01978 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02150 0.02176 0.02181 Eigenvalues --- 0.02183 0.02202 0.02211 0.02215 0.02238 Eigenvalues --- 0.02248 0.02268 0.02277 0.02291 0.02469 Eigenvalues --- 0.02477 0.02516 0.02756 0.02930 0.03908 Eigenvalues --- 0.04847 0.04920 0.05483 0.05613 0.05673 Eigenvalues --- 0.05696 0.05839 0.06452 0.06572 0.06664 Eigenvalues --- 0.07038 0.08219 0.08567 0.09417 0.12624 Eigenvalues --- 0.14659 0.15236 0.15949 0.15970 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16058 0.16112 0.16154 0.17019 0.17493 Eigenvalues --- 0.17932 0.19061 0.20542 0.21997 0.22102 Eigenvalues --- 0.22751 0.22769 0.23455 0.23983 0.24174 Eigenvalues --- 0.24249 0.24619 0.24901 0.24928 0.25018 Eigenvalues --- 0.25174 0.25611 0.25866 0.26423 0.27133 Eigenvalues --- 0.27748 0.28443 0.29165 0.29926 0.30715 Eigenvalues --- 0.31854 0.33067 0.33692 0.34450 0.34488 Eigenvalues --- 0.34510 0.34560 0.34800 0.35107 0.35367 Eigenvalues --- 0.35399 0.35415 0.35475 0.35511 0.35540 Eigenvalues --- 0.35623 0.35653 0.35751 0.35956 0.36137 Eigenvalues --- 0.36512 0.41422 0.41714 0.42461 0.42667 Eigenvalues --- 0.43123 0.44357 0.45049 0.45614 0.46346 Eigenvalues --- 0.46756 0.47202 0.47594 0.47640 0.48173 Eigenvalues --- 0.48608 0.48838 0.49127 0.49926 0.52275 Eigenvalues --- 0.53384 0.54212 0.56443 0.57115 0.61918 Eigenvalues --- 0.64408 0.65761 1.27390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.64511906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.29020000D-04 Quartic linear search produced a step of -0.13509. Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73583 0.00000 0.00000 0.00000 0.00000 2.73583 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45249 R11 2.60060 0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06556 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 -0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91971 0.00000 0.00000 0.00000 0.00000 1.91971 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89677 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98248 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 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0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 -0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12283 0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 -0.00000 0.00000 0.00000 2.09120 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.754825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747952 -1.706993 2.571193 2 9 0 -3.564555 -1.105259 1.741195 3 9 0 -7.000157 -1.093503 -1.430025 4 8 0 -0.861773 0.275435 -1.258468 5 7 0 -2.122251 2.034149 0.721314 6 7 0 1.547157 -1.025377 0.236493 7 7 0 -1.818789 2.733200 -0.392248 8 7 0 -3.501068 3.733205 0.724207 9 7 0 8.640296 0.951548 -1.672277 10 6 0 -1.551562 -0.214022 -0.138238 11 6 0 -0.886409 -1.566828 0.263279 12 6 0 -1.423421 0.801863 1.019752 13 6 0 -3.028295 -0.454906 -0.473740 14 6 0 -0.802961 -2.518229 -0.931485 15 6 0 0.476636 -1.387796 0.874397 16 6 0 -3.962203 -0.885145 0.468931 17 6 0 -3.505785 -0.253449 -1.770217 18 6 0 2.647588 -0.971264 1.061110 19 6 0 -5.297952 -1.106764 0.179812 20 6 0 -4.837885 -0.462855 -2.111765 21 6 0 -3.127275 2.640840 1.370057 22 6 0 2.399820 -1.308935 2.368504 23 6 0 -5.713321 -0.886404 -1.124645 24 6 0 3.942175 -0.567593 0.494670 25 6 0 -2.675451 3.740223 -0.346879 26 6 0 5.121645 -0.596219 1.253075 27 6 0 4.007508 -0.140519 -0.839230 28 6 0 6.330148 -0.206303 0.701554 29 6 0 5.211301 0.251042 -1.402070 30 6 0 6.381938 0.221207 -0.632864 31 6 0 7.626986 0.623796 -1.206296 32 1 0 -1.531061 -2.011388 1.027991 33 1 0 -0.364624 1.030330 1.166909 34 1 0 -1.837320 0.404597 1.946572 35 1 0 -0.144513 -2.105021 -1.696916 36 1 0 -1.793015 -2.678400 -1.366026 37 1 0 -0.405676 -3.485428 -0.612976 38 1 0 -1.054403 1.230675 -1.320810 39 1 0 -2.797424 0.069789 -2.524677 40 1 0 -5.986402 -1.439219 0.947466 41 1 0 -5.196587 -0.303501 -3.122318 42 1 0 -3.541887 2.262228 2.294059 43 1 0 3.082640 -1.341232 3.205475 44 1 0 -2.695474 4.502719 -1.113443 45 1 0 5.102678 -0.932163 2.284587 46 1 0 3.095786 -0.119767 -1.425623 47 1 0 7.237117 -0.233054 1.295993 48 1 0 5.251727 0.581506 -2.434582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741813 4.675482 0.000000 4 O 4.602992 4.267239 6.291516 0.000000 5 N 5.065200 3.602261 6.180974 2.932817 0.000000 6 N 2.560108 5.329176 8.708530 3.119289 4.802114 7 N 5.923297 4.725785 6.524355 2.776117 1.349363 8 N 7.145718 4.944596 6.338884 4.780487 2.188136 9 N 9.346870 12.839028 15.775446 9.535077 11.078525 10 C 3.854574 2.894601 5.668279 1.403670 2.473618 11 C 2.831474 3.093501 6.361543 2.389614 3.834597 12 C 3.662811 2.956697 6.379170 2.404758 1.447741 13 C 5.009929 2.369910 4.134969 2.417232 2.905936 14 C 3.915634 4.094644 6.378371 2.813348 5.019602 15 C 1.747746 4.142752 7.829393 3.017745 4.299692 16 C 5.223074 1.351011 3.588677 3.734102 3.459971 17 C 6.249393 3.613731 3.609993 2.744523 3.654449 18 C 2.535796 6.250695 9.964922 4.387518 5.647949 19 C 6.529314 2.332935 2.342915 4.864032 4.499293 20 C 7.394562 4.108449 2.353276 4.133116 4.651455 21 C 5.946743 3.789751 6.065063 4.199617 1.341273 22 C 1.711199 6.000731 10.140750 5.128660 5.859912 23 C 7.488700 3.588611 1.338691 4.990520 4.983270 24 C 3.976586 7.628493 11.122754 5.182867 6.602854 25 C 7.064488 5.350631 6.575803 4.015617 2.087524 26 C 4.701110 8.714783 12.425151 6.547436 7.725000 27 C 4.970868 8.057634 11.064624 4.904964 6.688678 28 C 6.075240 9.989702 13.528776 7.469772 8.744316 29 C 6.288259 9.419943 12.285288 6.074821 7.840230 30 C 6.762081 10.311567 13.470130 7.270879 8.800102 31 C 8.186764 11.701621 14.729307 8.496065 10.037549 32 H 2.769121 2.337697 6.065918 3.302332 4.099990 33 H 3.271510 3.889744 7.435390 2.588335 2.072548 34 H 3.395968 2.303299 6.348274 3.352708 2.058611 35 H 4.378547 4.951446 6.935001 2.524533 5.185750 36 H 4.785586 3.907423 5.443374 3.099019 5.164639 37 H 3.825261 4.602808 7.062297 3.843016 5.932342 38 H 5.198660 4.597101 6.384804 0.976462 2.440520 39 H 6.457131 4.490757 4.496051 2.322137 3.853703 40 H 6.932512 2.570385 2.607619 5.836780 5.200682 41 H 8.350054 5.192312 2.596310 4.753915 5.448821 42 H 5.851003 3.412644 6.090103 4.873480 2.130942 43 H 2.446806 6.810654 11.100091 6.172422 6.682450 44 H 7.999640 6.352455 7.067406 4.610143 3.128699 45 H 4.432396 8.685975 12.661081 7.041747 7.965075 46 H 4.899607 7.440435 10.142792 3.980754 6.039586 47 H 6.775536 10.845970 14.521415 8.507400 9.647187 48 H 7.111891 9.899956 12.406589 6.233122 8.151405 6 7 8 9 10 6 N 0.000000 7 N 5.084467 0.000000 8 N 6.954606 2.253119 0.000000 9 N 7.606856 10.686685 12.684380 0.000000 10 C 3.225024 2.970193 4.486088 10.372357 0.000000 11 C 2.493217 4.448515 5.927837 10.042246 1.560042 12 C 3.574442 2.424896 3.605098 10.418629 1.545763 13 C 4.665258 3.410801 4.381651 11.814001 1.533404 14 C 3.019244 5.375889 7.007248 10.087776 2.549316 15 C 1.297799 4.884257 6.486088 8.865857 2.552795 16 C 5.516044 4.292816 4.648330 12.914380 2.574928 17 C 5.491356 3.696596 4.702721 12.206101 2.546350 18 C 1.376179 5.981958 7.749291 6.861571 4.432235 19 C 6.845828 5.213170 5.191383 14.210618 3.864400 20 C 6.826383 4.720852 5.238008 13.559316 3.841438 21 C 6.047845 2.196903 1.322916 12.271317 3.592779 22 C 2.313636 6.461987 7.933939 7.770537 4.805831 23 C 7.388271 5.367058 5.445466 14.481170 4.329588 24 C 2.452006 6.698550 8.599502 5.392197 5.541365 25 C 6.393879 1.322884 1.352375 11.729430 4.116152 26 C 3.740932 7.871578 9.663063 4.830546 6.827409 27 C 2.827274 6.511819 8.592368 4.832112 5.603575 28 C 4.874851 8.731682 10.591178 3.508913 7.926327 29 C 4.211898 7.523498 9.620390 3.510231 6.895642 30 C 5.068024 8.580206 10.575897 2.591130 7.960810 31 C 6.462641 9.712617 11.714472 1.162479 9.278385 32 H 3.327779 4.960945 6.080589 10.932838 2.142670 33 H 2.957451 2.728613 4.163988 9.442234 2.158852 34 H 4.052639 3.300425 3.916869 11.098453 2.193349 35 H 2.786656 5.283346 7.156339 9.301403 2.825799 36 H 4.056760 5.498574 6.956666 11.050986 2.763860 37 H 3.253768 6.380983 7.967319 10.131066 3.498647 38 H 3.779297 1.924602 4.053507 9.705083 1.932044 39 H 5.262969 3.549470 4.946815 11.503284 2.706994 40 H 7.578342 6.047554 5.742883 15.050552 4.727333 41 H 7.568408 5.299467 5.827995 13.969148 4.711576 42 H 6.398460 3.226007 2.151715 12.878482 4.001159 43 H 3.357428 7.319058 8.674781 7.741890 5.824676 44 H 7.098034 2.102355 2.148975 11.892131 4.950475 45 H 4.104279 8.276898 9.910847 5.632041 7.117915 46 H 2.445611 5.775841 7.936350 5.652446 4.823286 47 H 5.841743 9.677720 11.461535 3.490390 8.904957 48 H 4.841545 7.667667 9.824591 3.492912 7.224320 11 12 13 14 15 11 C 0.000000 12 C 2.543881 0.000000 13 C 2.523341 2.526977 0.000000 14 C 1.529572 3.900681 3.069030 0.000000 15 C 1.504463 2.902749 3.869406 2.485248 0.000000 16 C 3.157134 3.097551 1.394962 3.822164 4.485572 17 C 3.566680 3.637837 1.396221 3.624632 4.913289 18 C 3.671561 4.440586 5.902376 4.274321 2.218421 19 C 4.436253 4.400040 2.450182 4.840678 5.822998 20 C 4.740649 4.802549 2.440861 4.679555 6.165777 21 C 4.893966 2.531337 3.604584 6.108643 5.428053 22 C 3.911238 4.570752 6.186450 4.755011 2.436640 23 C 5.068372 5.084479 2.796289 5.178011 6.524042 24 C 4.936318 5.562440 7.038322 5.324961 3.581464 25 C 5.633627 3.474078 4.211852 6.558673 6.141965 26 C 6.165913 6.696787 8.332069 6.600558 4.727165 27 C 5.215391 5.817120 7.052301 5.366808 4.118164 28 C 7.356753 7.825310 9.435231 7.674182 5.974061 29 C 6.577242 7.084360 8.321725 6.637896 5.503194 30 C 7.538502 7.999496 9.435833 7.695223 6.303437 31 C 8.912709 9.321849 10.734769 9.000658 7.713838 32 H 1.094529 2.815322 2.630503 2.150945 2.107915 33 H 2.798935 1.093116 3.463062 4.145801 2.576939 34 H 2.761200 1.090013 2.831091 4.230369 3.117150 35 H 2.163891 4.179219 3.540514 1.090952 2.740782 36 H 2.170752 4.235655 2.695555 1.093017 3.440417 37 H 2.163320 4.699199 4.010185 1.093050 2.718605 38 H 3.219253 2.407963 2.730378 3.777443 3.744250 39 H 3.755423 3.871279 2.129542 3.635104 4.939406 40 H 5.147264 5.084140 3.426237 5.618076 6.463656 41 H 5.624580 5.710986 3.426277 5.385974 7.023879 42 H 5.083040 2.871310 3.912455 6.384247 5.611296 43 H 4.945782 5.447460 7.187888 5.796349 3.496763 44 H 6.481318 4.457014 5.009794 7.273817 6.979395 45 H 6.352766 6.869979 8.599353 6.909073 4.857623 46 H 4.561168 5.220392 6.206671 4.604022 3.709169 47 H 8.296814 8.726527 10.419206 8.650233 6.871337 48 H 7.040633 7.519214 8.571921 6.966125 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370894 0.000000 18 C 6.636824 6.811437 0.000000 19 C 1.384532 2.782556 7.995415 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733859 4.287365 6.818488 4.491442 4.968117 22 C 6.653069 7.288295 1.372840 8.005433 8.554124 23 C 2.367678 2.385500 8.642310 1.386613 1.385708 24 C 7.910797 7.791054 1.469612 9.261198 9.159363 25 C 4.869836 4.320273 7.246743 5.536081 5.045473 26 C 9.122207 9.148242 2.509674 10.487161 10.513427 27 C 8.110614 7.571596 2.480083 9.410827 8.942271 28 C 10.317337 10.141867 3.778320 11.674578 11.519789 29 C 9.431053 8.739431 3.759510 10.714028 10.099478 30 C 10.461321 9.964234 4.270469 11.783200 11.337527 31 C 11.806465 11.181510 5.699101 13.113740 12.544867 32 H 2.737047 3.849656 4.306282 3.965756 4.815714 33 H 4.135069 4.487949 3.618148 5.466192 5.743637 34 H 2.891710 4.126902 4.774038 4.169128 5.121128 35 H 4.555628 3.838208 4.085087 5.574635 4.989644 36 H 3.359793 2.996221 5.340810 4.140561 3.838750 37 H 4.536615 4.625535 4.294881 5.497356 5.570170 38 H 4.016861 2.900667 4.922075 5.071804 4.219999 39 H 3.351164 1.084190 6.602259 3.866675 2.148880 40 H 2.152528 3.865916 8.647409 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662474 4.779986 7.091208 4.347862 5.340128 43 H 7.571427 8.327553 2.219110 8.913133 9.580151 44 H 5.756526 4.869198 7.952451 6.317571 5.499408 45 H 9.245047 9.539797 2.743336 10.612901 10.879473 46 H 7.347813 6.611910 2.666415 8.602699 7.970673 47 H 11.248735 11.171929 4.654450 12.614959 12.548756 48 H 9.771283 8.822276 4.627364 10.999139 10.148654 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035138 8.843285 0.000000 24 C 7.812648 2.537656 9.795531 0.000000 25 C 2.088218 7.656741 5.589208 7.940936 0.000000 26 C 8.862105 3.026628 11.096587 1.402549 9.064176 27 C 7.970071 3.773515 9.753580 1.402124 7.743675 28 C 9.899291 4.409309 12.200111 2.423994 9.888129 29 C 9.106463 4.955319 10.987180 2.424555 8.688422 30 C 10.014562 5.216015 12.155820 2.801069 9.721192 31 C 11.241005 6.621020 13.425765 4.229720 10.797728 32 H 4.930328 4.212155 4.836396 5.685533 6.023365 33 H 3.204254 3.815514 6.126471 4.642605 3.869753 34 H 2.645209 4.589944 5.111011 6.037859 4.133857 35 H 6.389552 4.861587 5.729236 4.885464 6.511154 36 H 6.128679 5.779448 4.317211 6.388278 6.558664 37 H 6.990756 4.636503 5.931933 5.352051 7.578437 38 H 3.677788 5.656176 5.121135 5.612088 3.142319 39 H 4.678467 7.270176 3.372959 7.412484 4.269633 40 H 5.000007 8.506765 2.161902 9.977044 6.282065 41 H 5.756094 9.426846 2.144175 9.832056 5.514607 42 H 1.081217 6.932722 5.129965 8.201029 3.147973 43 H 7.601888 1.080651 9.814568 2.947165 8.461443 44 H 3.133819 8.477105 6.176583 8.506026 1.081399 45 H 9.018583 2.730281 11.340669 2.164135 9.447491 46 H 7.359569 4.036569 8.847524 2.145798 7.026407 47 H 10.755713 5.070231 13.190913 3.407444 10.804858 48 H 9.429942 5.897184 11.140152 3.408207 8.784996 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384447 2.788010 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805282 6.136971 8.072392 7.515533 8.387996 33 H 5.722957 4.950861 6.823914 6.188529 7.029223 34 H 7.064684 6.497681 8.284372 7.805130 8.616457 35 H 6.221844 4.672705 7.160938 5.858560 7.009858 36 H 7.681645 6.353300 8.739104 7.592323 8.704890 37 H 6.510065 5.542184 7.606049 6.792224 7.733773 38 H 6.935848 5.266406 7.790152 6.342345 7.536012 39 H 8.799240 7.013705 9.684905 8.089054 9.373504 40 H 11.144180 10.235094 12.380549 11.565720 12.578963 41 H 11.211407 9.484430 12.144837 10.563660 11.854744 42 H 9.182110 8.519628 10.299845 9.712083 10.545851 43 H 2.919667 4.319344 4.254880 5.319399 5.297116 44 H 9.628443 8.158726 10.340742 8.982046 10.047971 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147897 3.397577 47 H 2.146848 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346449 3.260663 0.000000 34 H 9.978062 2.602801 1.779958 0.000000 35 H 8.251264 3.058823 4.252102 4.736959 0.000000 36 H 9.983308 2.498968 4.712827 4.525499 1.776459 37 H 9.042202 2.476299 4.854045 4.871672 1.774445 38 H 8.703329 4.031755 2.589340 3.459935 3.477963 39 H 10.522043 4.307717 4.524264 4.585407 3.528871 40 H 13.936250 4.492653 6.144202 4.648952 6.446993 41 H 12.999040 5.794654 6.597305 6.122068 5.549837 42 H 11.818658 4.889800 3.589295 2.545012 6.822235 43 H 6.631451 5.145560 4.654427 5.370174 5.918727 44 H 11.027594 6.955227 4.763439 5.186012 7.107044 45 H 4.580328 6.837415 5.915402 7.075645 6.690364 46 H 4.597039 5.568318 4.474191 5.998516 3.809773 47 H 2.673507 8.950712 7.707092 9.120047 8.182312 48 H 2.674384 8.044795 6.686971 8.335490 6.072972 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978500 4.812848 0.000000 39 H 3.147039 4.691975 2.415590 0.000000 40 H 4.946950 6.145442 6.049631 4.949996 0.000000 41 H 4.506552 6.274893 4.770410 2.500500 4.298465 42 H 6.392541 7.163953 4.507655 5.346141 4.635696 43 H 6.816058 5.598794 6.649593 8.330713 9.346429 44 H 7.242009 8.324910 3.666385 4.653261 7.098182 45 H 7.995430 6.727332 7.455629 9.302932 11.180908 46 H 5.518199 4.924257 4.365633 5.997814 9.479380 47 H 9.726733 8.522581 8.816999 10.741567 13.282988 48 H 7.835636 7.201695 6.436551 8.065904 11.908700 41 42 43 44 45 41 H 0.000000 42 H 6.217566 0.000000 43 H 10.472032 7.596049 0.000000 44 H 5.778485 4.165008 9.283933 0.000000 45 H 11.649235 9.215895 2.257416 10.094341 0.000000 46 H 8.466167 7.972994 4.789491 7.416436 4.295726 47 H 13.195583 11.108983 4.704664 11.264514 2.453957 48 H 10.508258 10.124847 6.341301 8.959873 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481505 4.303773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758279 0.0625721 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5486604024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2254 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3502 807. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000488 -0.000003171 -0.000002255 2 9 0.000000313 -0.000001807 -0.000000307 3 9 -0.000000648 0.000001076 0.000000189 4 8 0.000000044 0.000001033 0.000000190 5 7 -0.000000639 -0.000000100 0.000002764 6 7 0.000000010 -0.000000725 -0.000000893 7 7 -0.000000116 0.000000069 0.000002289 8 7 -0.000000371 -0.000001729 0.000003964 9 7 -0.000000749 0.000001807 -0.000000431 10 6 -0.000000063 -0.000000297 0.000000745 11 6 0.000000144 -0.000000049 -0.000001354 12 6 0.000000324 -0.000001264 0.000000589 13 6 -0.000000253 0.000000363 -0.000000317 14 6 -0.000000169 0.000000819 -0.000002329 15 6 0.000000229 -0.000000154 -0.000001091 16 6 0.000000370 -0.000000730 0.000000303 17 6 -0.000000270 0.000001728 0.000000532 18 6 0.000000273 -0.000001186 -0.000001440 19 6 -0.000000527 -0.000000367 -0.000000435 20 6 -0.000000696 0.000001756 0.000000535 21 6 0.000000525 -0.000001421 0.000003543 22 6 0.000000557 -0.000001651 -0.000001375 23 6 0.000000659 0.000000961 0.000000631 24 6 0.000000168 -0.000000464 -0.000001230 25 6 0.000000446 0.000000541 0.000005091 26 6 0.000000484 -0.000000932 -0.000001638 27 6 -0.000000257 0.000001012 -0.000000863 28 6 -0.000000335 -0.000000581 -0.000001126 29 6 -0.000000269 0.000001473 -0.000000447 30 6 -0.000000188 0.000000835 -0.000000951 31 6 0.000000393 0.000001689 -0.000001058 32 1 0.000000466 -0.000001237 -0.000001580 33 1 0.000000158 -0.000001034 0.000001227 34 1 0.000000213 -0.000001960 0.000000909 35 1 -0.000000286 0.000001630 -0.000001900 36 1 -0.000000187 0.000001236 -0.000002200 37 1 0.000000024 0.000000532 -0.000003324 38 1 -0.000000276 0.000001525 0.000001558 39 1 -0.000000445 0.000002338 0.000000723 40 1 0.000000391 -0.000001194 -0.000000078 41 1 -0.000000548 0.000002854 0.000000762 42 1 0.000000209 -0.000002164 0.000003032 43 1 0.000000753 -0.000002932 -0.000001794 44 1 -0.000000440 0.000000925 0.000005003 45 1 0.000000463 -0.000002113 -0.000001638 46 1 -0.000000167 0.000001503 -0.000000688 47 1 0.000000321 -0.000001027 -0.000001382 48 1 -0.000000526 0.000002587 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005091 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000145 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -3.41D-11 DEPred=-4.75D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 6.90D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00090 0.00272 0.00296 0.00357 0.00543 Eigenvalues --- 0.00693 0.00989 0.01261 0.01404 0.01509 Eigenvalues --- 0.01801 0.01878 0.01973 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02170 0.02174 0.02182 Eigenvalues --- 0.02184 0.02204 0.02211 0.02217 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02291 0.02465 Eigenvalues --- 0.02508 0.02525 0.02883 0.02960 0.03906 Eigenvalues --- 0.04883 0.04956 0.05514 0.05618 0.05697 Eigenvalues --- 0.05728 0.05861 0.06437 0.06551 0.06710 Eigenvalues --- 0.07170 0.08108 0.08554 0.09396 0.12649 Eigenvalues --- 0.14636 0.15429 0.15917 0.15959 0.15997 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16007 Eigenvalues --- 0.16020 0.16130 0.16184 0.16928 0.17353 Eigenvalues --- 0.17886 0.19023 0.20171 0.22015 0.22116 Eigenvalues --- 0.22760 0.22834 0.23367 0.23921 0.24193 Eigenvalues --- 0.24291 0.24624 0.24862 0.24924 0.25008 Eigenvalues --- 0.25092 0.25616 0.25861 0.26360 0.27015 Eigenvalues --- 0.27731 0.28659 0.29175 0.30054 0.30897 Eigenvalues --- 0.32039 0.33051 0.33757 0.34450 0.34475 Eigenvalues --- 0.34515 0.34598 0.34803 0.35075 0.35260 Eigenvalues --- 0.35400 0.35415 0.35465 0.35486 0.35531 Eigenvalues --- 0.35580 0.35645 0.35742 0.35880 0.36084 Eigenvalues --- 0.36373 0.41232 0.41724 0.42456 0.42753 Eigenvalues --- 0.43046 0.44478 0.45052 0.45624 0.46497 Eigenvalues --- 0.46660 0.46822 0.47588 0.47642 0.47744 Eigenvalues --- 0.48729 0.48867 0.49291 0.50380 0.52287 Eigenvalues --- 0.53353 0.54757 0.56598 0.56867 0.61231 Eigenvalues --- 0.64410 0.65644 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.83664532D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03927254D-04 Quartic linear search produced a step of -0.24302. Iteration 1 RMS(Cart)= 0.00003540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73583 0.00000 -0.00000 0.00000 0.00000 2.73583 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 -0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91971 0.00000 -0.00000 0.00000 0.00000 1.91971 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89997 0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 -0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 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1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 -0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 -0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 -0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00655 0.00000 0.00000 0.00001 0.00001 0.00656 D2 3.12413 0.00000 0.00000 0.00001 0.00001 3.12414 D3 -0.00437 -0.00000 -0.00000 -0.00001 -0.00001 -0.00438 D4 3.13353 -0.00000 -0.00000 -0.00000 -0.00000 3.13353 D5 -2.80513 0.00000 -0.00000 0.00001 0.00000 -2.80512 D6 -0.72512 0.00000 -0.00000 0.00001 0.00000 -0.72512 D7 1.39698 -0.00000 -0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 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D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09111 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05565 -0.00000 0.00000 -0.00000 -0.00000 0.05565 D50 1.13173 0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00469 0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 -0.00000 -0.98096 D53 2.16581 -0.00000 0.00000 -0.00000 -0.00000 2.16580 D54 1.12587 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97614 0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06590 0.00000 0.00000 -0.00001 -0.00001 -3.06591 D57 -1.06800 -0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 -0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02341 -0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92644 0.00000 0.00000 -0.00002 -0.00002 1.92643 D64 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D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.706574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706963 2.571196 2 9 0 -3.564557 -1.105280 1.741184 3 9 0 -7.000146 -1.093508 -1.430050 4 8 0 -0.861769 0.275461 -1.258451 5 7 0 -2.122273 2.034147 0.721338 6 7 0 1.547165 -1.025377 0.236490 7 7 0 -1.818806 2.733213 -0.392213 8 7 0 -3.501117 3.733181 0.724227 9 7 0 8.640315 0.951488 -1.672302 10 6 0 -1.551562 -0.214011 -0.138230 11 6 0 -0.886403 -1.566817 0.263278 12 6 0 -1.423434 0.801865 1.019769 13 6 0 -3.028292 -0.454899 -0.473743 14 6 0 -0.802954 -2.518210 -0.931492 15 6 0 0.476641 -1.387783 0.874396 16 6 0 -3.962201 -0.885155 0.468920 17 6 0 -3.505778 -0.253430 -1.770219 18 6 0 2.647594 -0.971252 1.061109 19 6 0 -5.297948 -1.106778 0.179793 20 6 0 -4.837875 -0.462840 -2.111774 21 6 0 -3.127315 2.640816 1.370072 22 6 0 2.399821 -1.308898 2.368509 23 6 0 -5.713313 -0.886406 -1.124662 24 6 0 3.942183 -0.567594 0.494666 25 6 0 -2.675480 3.740225 -0.346844 26 6 0 5.121646 -0.596181 1.253082 27 6 0 4.007526 -0.140573 -0.839251 28 6 0 6.330152 -0.206278 0.701557 29 6 0 5.211322 0.250972 -1.402096 30 6 0 6.381952 0.221176 -0.632879 31 6 0 7.627003 0.623750 -1.206316 32 1 0 -1.531053 -2.011384 1.027988 33 1 0 -0.364640 1.030340 1.166933 34 1 0 -1.837335 0.404589 1.946584 35 1 0 -0.144518 -2.104992 -1.696925 36 1 0 -1.793010 -2.678391 -1.366025 37 1 0 -0.405655 -3.485407 -0.612991 38 1 0 -1.054401 1.230702 -1.320784 39 1 0 -2.797417 0.069822 -2.524673 40 1 0 -5.986398 -1.439246 0.947441 41 1 0 -5.196574 -0.303476 -3.122326 42 1 0 -3.541936 2.262189 2.294065 43 1 0 3.082637 -1.341182 3.205483 44 1 0 -2.695503 4.502729 -1.113401 45 1 0 5.102672 -0.932080 2.284609 46 1 0 3.095809 -0.119852 -1.425654 47 1 0 7.237115 -0.232999 1.296006 48 1 0 5.251755 0.581393 -2.434621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741816 4.675482 0.000000 4 O 4.602978 4.267237 6.291518 0.000000 5 N 5.065183 3.602259 6.180967 2.932816 0.000000 6 N 2.560107 5.329183 8.708532 3.119293 4.802139 7 N 5.923277 4.725786 6.524354 2.776118 1.349363 8 N 7.145702 4.944586 6.338852 4.780481 2.188135 9 N 9.346871 12.839045 15.775447 9.535087 11.078581 10 C 3.854565 2.894600 5.668279 1.403671 2.473617 11 C 2.831475 3.093498 6.361544 2.389614 3.834597 12 C 3.662795 2.956695 6.379167 2.404757 1.447742 13 C 5.009925 2.369910 4.134969 2.417233 2.905932 14 C 3.915643 4.094632 6.378364 2.813354 5.019602 15 C 1.747746 4.142754 7.829395 3.017740 4.299696 16 C 5.223074 1.351011 3.588678 3.734102 3.459968 17 C 6.249390 3.613731 3.609994 2.744525 3.654443 18 C 2.535796 6.250702 9.964924 4.387514 5.647964 19 C 6.529316 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651448 21 C 5.946729 3.789741 6.065038 4.199612 1.341273 22 C 1.711199 6.000733 10.140751 5.128645 5.859902 23 C 7.488702 3.588611 1.338691 4.990522 4.983264 24 C 3.976586 7.628503 11.122756 5.182867 6.602883 25 C 7.064468 5.350629 6.575793 4.015615 2.087523 26 C 4.701110 8.714789 12.425151 6.547427 7.725007 27 C 4.970868 8.057651 11.064627 4.904981 6.688742 28 C 6.075240 9.989710 13.528776 7.469768 8.744334 29 C 6.288260 9.419962 12.285291 6.074839 7.840299 30 C 6.762082 10.311581 13.470132 7.270886 8.800148 31 C 8.186766 11.701637 14.729309 8.496074 10.037601 32 H 2.769122 2.337694 6.065924 3.302333 4.099988 33 H 3.271490 3.889743 7.435388 2.588332 2.072548 34 H 3.395955 2.303299 6.348273 3.352708 2.058610 35 H 4.378561 4.951432 6.934981 2.524532 5.185748 36 H 4.785591 3.907404 5.443365 3.099036 5.164641 37 H 3.825274 4.602804 7.062300 3.843018 5.932342 38 H 5.198640 4.597101 6.384809 0.976462 2.440519 39 H 6.457128 4.490757 4.496051 2.322141 3.853697 40 H 6.932514 2.570384 2.607620 5.836781 5.200678 41 H 8.350053 5.192312 2.596309 4.753918 5.448814 42 H 5.850993 3.412629 6.090070 4.873474 2.130943 43 H 2.446806 6.810654 11.100091 6.172405 6.682433 44 H 7.999620 6.352454 7.067396 4.610143 3.128699 45 H 4.432397 8.685975 12.661080 7.041731 7.965057 46 H 4.899608 7.440458 10.142798 3.980786 6.039674 47 H 6.775536 10.845975 14.521414 8.507391 9.647193 48 H 7.111892 9.899978 12.406593 6.233149 8.151494 6 7 8 9 10 6 N 0.000000 7 N 5.084489 0.000000 8 N 6.954632 2.253119 0.000000 9 N 7.606856 10.686738 12.684460 0.000000 10 C 3.225033 2.970194 4.486080 10.372373 0.000000 11 C 2.493217 4.448516 5.927831 10.042245 1.560042 12 C 3.574465 2.424895 3.605097 10.418670 1.545763 13 C 4.665264 3.410801 4.381633 11.814011 1.533404 14 C 3.019237 5.375892 7.007237 10.087762 2.549316 15 C 1.297799 4.884258 6.486091 8.865857 2.552795 16 C 5.516050 4.292817 4.648312 12.914391 2.574927 17 C 5.491359 3.696594 4.702696 12.206105 2.546351 18 C 1.376179 5.981967 7.749311 6.861572 4.432239 19 C 6.845832 5.213171 5.191359 14.210626 3.864400 20 C 6.826385 4.720850 5.237978 13.559317 3.841438 21 C 6.047871 2.196904 1.322916 12.271389 3.592772 22 C 2.313636 6.461970 7.933933 7.770538 4.805824 23 C 7.388274 5.367057 5.445437 14.481174 4.329588 24 C 2.452006 6.698573 8.599540 5.392198 5.541373 25 C 6.393901 1.322884 1.352375 11.729497 4.116150 26 C 3.740933 7.871577 9.663079 4.830547 6.827408 27 C 2.827273 6.511884 8.592447 4.832112 5.603595 28 C 4.874851 8.731693 10.591209 3.508914 7.926331 29 C 4.211897 7.523568 9.620479 3.510232 6.895663 30 C 5.068024 8.580250 10.575962 2.591131 7.960824 31 C 6.462642 9.712667 11.714547 1.162479 9.278400 32 H 3.327778 4.960945 6.080580 10.932836 2.142671 33 H 2.957481 2.728610 4.163991 9.442282 2.158852 34 H 4.052661 3.300425 3.916868 11.098495 2.193349 35 H 2.786657 5.283345 7.156325 9.301396 2.825794 36 H 4.056757 5.498584 6.956654 11.050977 2.763865 37 H 3.253747 6.380985 7.967311 10.131029 3.498647 38 H 3.779304 1.924603 4.053503 9.705104 1.932044 39 H 5.262972 3.549467 4.946791 11.503286 2.706995 40 H 7.578345 6.047554 5.742861 15.050562 4.727331 41 H 7.568409 5.299464 5.827963 13.969145 4.711576 42 H 6.398488 3.226009 2.151715 12.878557 4.001151 43 H 3.357428 7.319034 8.674769 7.741893 5.824666 44 H 7.098056 2.102355 2.148974 11.892202 4.950474 45 H 4.104281 8.276872 9.910834 5.632042 7.117907 46 H 2.445608 5.775935 7.936453 5.652446 4.823317 47 H 5.841743 9.677716 11.461550 3.490391 8.904956 48 H 4.841543 7.667763 9.824706 3.492912 7.224348 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523341 2.526975 0.000000 14 C 1.529571 3.900681 3.069025 0.000000 15 C 1.504463 2.902753 3.869407 2.485249 0.000000 16 C 3.157132 3.097549 1.394962 3.822154 4.485574 17 C 3.566682 3.637835 1.396221 3.624631 4.913289 18 C 3.671562 4.440599 5.902378 4.274321 2.218421 19 C 4.436252 4.400039 2.450182 4.840668 5.822999 20 C 4.740651 4.802546 2.440861 4.679551 6.165778 21 C 4.893961 2.531336 3.604569 6.108634 5.428057 22 C 3.911238 4.570744 6.186446 4.755019 2.436640 23 C 5.068372 5.084477 2.796289 5.178004 6.524044 24 C 4.936318 5.562463 7.038327 5.324956 3.581464 25 C 5.633626 3.474077 4.211846 6.558672 6.141967 26 C 6.165914 6.696793 8.332069 6.600564 4.727166 27 C 5.215389 5.817170 7.052314 5.366785 4.118162 28 C 7.356754 7.825325 9.435233 7.674183 5.974062 29 C 6.577240 7.084413 8.321739 6.637873 5.503193 30 C 7.538502 7.999531 9.435841 7.695212 6.303437 31 C 8.912709 9.321888 10.734778 9.000646 7.713838 32 H 1.094529 2.815319 2.630507 2.150944 2.107915 33 H 2.798937 1.093116 3.463061 4.145807 2.576946 34 H 2.761201 1.090013 2.831091 4.230368 3.117158 35 H 2.163891 4.179219 3.540499 1.090952 2.740788 36 H 2.170752 4.235656 2.695553 1.093017 3.440417 37 H 2.163320 4.699200 4.010186 1.093050 2.718601 38 H 3.219253 2.407961 2.730380 3.777448 3.744244 39 H 3.755427 3.871277 2.129542 3.635109 4.939406 40 H 5.147262 5.084138 3.426236 5.618064 6.463658 41 H 5.624582 5.710983 3.426277 5.385973 7.023880 42 H 5.083034 2.871311 3.912436 6.384235 5.611303 43 H 4.945782 5.447446 7.187882 5.796359 3.496763 44 H 6.481317 4.457013 5.009789 7.273817 6.979396 45 H 6.352770 6.869967 8.599348 6.909091 4.857625 46 H 4.561164 5.220462 6.206691 4.603985 3.709167 47 H 8.296815 8.726532 10.419205 8.650240 6.871338 48 H 7.040629 7.519280 8.571939 6.966093 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370894 0.000000 18 C 6.636829 6.811437 0.000000 19 C 1.384533 2.782557 7.995419 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733843 4.287345 6.818509 4.491422 4.968093 22 C 6.653069 7.288291 1.372840 8.005434 8.554121 23 C 2.367678 2.385500 8.642312 1.386613 1.385708 24 C 7.910803 7.791055 1.469612 9.261204 9.159363 25 C 4.869832 4.320263 7.246755 5.536074 5.045462 26 C 9.122209 9.148239 2.509674 10.487164 10.513425 27 C 8.110627 7.571603 2.480083 9.410837 8.942276 28 C 10.317342 10.141865 3.778320 11.674582 11.519787 29 C 9.431067 8.739438 3.759510 10.714039 10.099482 30 C 10.461331 9.964237 4.270470 11.783207 11.337528 31 C 11.806476 11.181514 5.699102 13.113748 12.544869 32 H 2.737048 3.849663 4.306281 3.965759 4.815721 33 H 4.135068 4.487948 3.618166 5.466191 5.743634 34 H 2.891710 4.126901 4.774054 4.169127 5.121127 35 H 4.555611 3.838193 4.085096 5.574617 4.989626 36 H 3.359778 2.996229 5.340811 4.140545 3.838752 37 H 4.536613 4.625539 4.294870 5.497355 5.570174 38 H 4.016863 2.900671 4.922071 5.071808 4.220003 39 H 3.351164 1.084190 6.602258 3.866676 2.148880 40 H 2.152527 3.865917 8.647414 1.083412 3.410465 41 H 3.841754 2.165523 8.915045 3.399936 1.084103 42 H 3.662451 4.779963 7.091234 4.347834 5.340099 43 H 7.571426 8.327547 2.219110 8.913134 9.580147 44 H 5.756523 4.869189 7.952462 6.317566 5.499398 45 H 9.245045 9.539791 2.743336 10.612901 10.879469 46 H 7.347831 6.611923 2.666415 8.602712 7.970681 47 H 11.248736 11.171925 4.654449 12.614961 12.548752 48 H 9.771300 8.822288 4.627364 10.999151 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035115 8.843285 0.000000 24 C 7.812684 2.537657 9.795533 0.000000 25 C 2.088218 7.656727 5.589198 7.940964 0.000000 26 C 8.862121 3.026628 11.096586 1.402549 9.064179 27 C 7.970144 3.773516 9.753585 1.402124 7.743748 28 C 9.899321 4.409309 12.200111 2.423994 9.888147 29 C 9.106544 4.955320 10.987186 2.424555 8.688504 30 C 10.014621 5.216016 12.155823 2.801069 9.721245 31 C 11.241072 6.621022 13.425769 4.229721 10.797790 32 H 4.930319 4.212155 4.836401 5.685532 6.023361 33 H 3.204258 3.815503 6.126469 4.642636 3.869752 34 H 2.645208 4.589940 5.111010 6.037884 4.133856 35 H 6.389542 4.861602 5.729216 4.885467 6.511148 36 H 6.128668 5.779453 4.317203 6.388276 6.558667 37 H 6.990750 4.636510 5.931934 5.352031 7.578436 38 H 3.677785 5.656156 5.121139 5.612092 3.142318 39 H 4.678449 7.270170 3.372959 7.412484 4.269622 40 H 4.999988 8.506768 2.161902 9.977049 6.282059 41 H 5.756070 9.426843 2.144175 9.832054 5.514593 42 H 1.081217 6.932725 5.129934 8.201070 3.147973 43 H 7.601878 1.080651 9.814566 2.947166 8.461421 44 H 3.133819 8.477089 6.176574 8.506053 1.081399 45 H 9.018572 2.730281 11.340668 2.164135 9.447467 46 H 7.359664 4.036571 8.847533 2.145798 7.026507 47 H 10.755729 5.070231 13.190912 3.407444 10.804860 48 H 9.430044 5.897185 11.140159 3.408207 8.785106 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384447 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717465 2.451682 2.452103 1.428652 32 H 6.805282 6.136968 8.072392 7.515530 8.387995 33 H 5.722965 4.950924 6.823932 6.188593 7.029266 34 H 7.064694 6.497729 8.284389 7.805179 8.616493 35 H 6.221859 4.672688 7.160948 5.858542 7.009855 36 H 7.681652 6.353285 8.739107 7.592308 8.704884 37 H 6.510062 5.542136 7.606038 6.792175 7.733742 38 H 6.935837 5.266438 7.790148 6.342379 7.536027 39 H 8.799235 7.013712 9.684901 8.089060 9.373506 40 H 11.144183 10.235103 12.380553 11.565730 12.578971 41 H 11.211402 9.484431 12.144832 10.563660 11.854741 42 H 9.182133 8.519701 10.299880 9.712164 10.545913 43 H 2.919666 4.319346 4.254880 5.319402 5.297118 44 H 9.628444 8.158800 10.340758 8.982131 10.048025 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147897 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346496 3.260661 0.000000 34 H 9.978101 2.602797 1.779958 0.000000 35 H 8.251259 3.058822 4.252110 4.736959 0.000000 36 H 9.983300 2.498963 4.712834 4.525495 1.776459 37 H 9.042168 2.476303 4.854048 4.871673 1.774444 38 H 8.703348 4.031755 2.589333 3.459933 3.477962 39 H 10.522045 4.307725 4.524262 4.585408 3.528860 40 H 13.936259 4.492653 6.144200 4.648950 6.446973 41 H 12.999038 5.794662 6.597302 6.122066 5.549820 42 H 11.818729 4.889788 3.589302 2.545012 6.822222 43 H 6.631454 5.145560 4.654409 5.370165 5.918745 44 H 11.027658 6.955225 4.763437 5.186011 7.107039 45 H 4.580329 6.837419 5.915386 7.075637 6.690391 46 H 4.597039 5.568313 4.474278 5.998578 3.809736 47 H 2.673508 8.950713 7.707099 9.120056 8.182328 48 H 2.674384 8.044790 6.687050 8.335552 6.072942 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147058 4.691983 2.415595 0.000000 40 H 4.946930 6.145439 6.049633 4.949997 0.000000 41 H 4.506558 6.274899 4.770415 2.500500 4.298465 42 H 6.392522 7.163943 4.507652 5.346122 4.635667 43 H 6.816065 5.598805 6.649569 8.330705 9.346431 44 H 7.242016 8.324910 3.666386 4.653251 7.098177 45 H 7.995446 6.727349 7.455604 9.302924 11.180908 46 H 5.518173 4.924189 4.365689 5.997828 9.479393 47 H 9.726742 8.522580 8.816986 10.741560 13.282991 48 H 7.835612 7.201631 6.436602 8.065915 11.908712 41 42 43 44 45 41 H 0.000000 42 H 6.217537 0.000000 43 H 10.472027 7.596047 0.000000 44 H 5.778473 4.165008 9.283909 0.000000 45 H 11.649230 9.215893 2.257413 10.094313 0.000000 46 H 8.466171 7.973085 4.789494 7.416539 4.295726 47 H 13.195577 11.109006 4.704663 11.264513 2.453956 48 H 10.508260 10.124947 6.341304 8.959990 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481504 4.303773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758288 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5484605455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3204 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2498 988. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000216 -0.000002244 -0.000001941 2 9 0.000000192 -0.000001847 -0.000000404 3 9 -0.000000458 0.000001066 0.000000270 4 8 -0.000000162 0.000000841 0.000000202 5 7 -0.000000122 -0.000000836 0.000002502 6 7 0.000000243 -0.000000251 -0.000001054 7 7 0.000000023 0.000000496 0.000003336 8 7 0.000000282 -0.000000464 0.000004293 9 7 -0.000000490 0.000001924 -0.000000514 10 6 0.000000164 -0.000000132 0.000000737 11 6 0.000000146 -0.000000408 -0.000001291 12 6 0.000000209 -0.000000960 0.000000926 13 6 -0.000000215 0.000000369 -0.000000530 14 6 -0.000000145 0.000000725 -0.000002441 15 6 0.000000235 -0.000000802 -0.000001100 16 6 0.000000181 -0.000000756 0.000000542 17 6 -0.000000307 0.000001637 0.000000504 18 6 -0.000000077 -0.000000749 -0.000001352 19 6 -0.000000111 -0.000000390 -0.000000060 20 6 -0.000000577 0.000001806 0.000000610 21 6 0.000000405 -0.000001804 0.000003085 22 6 0.000000813 -0.000002483 -0.000001640 23 6 0.000000309 0.000001040 0.000000180 24 6 0.000000202 -0.000000375 -0.000001138 25 6 -0.000000678 -0.000000035 0.000004301 26 6 0.000000435 -0.000000986 -0.000001535 27 6 -0.000000203 0.000001015 -0.000001035 28 6 -0.000000196 -0.000000670 -0.000000945 29 6 -0.000000357 0.000001508 -0.000000530 30 6 -0.000000110 0.000000919 -0.000001042 31 6 -0.000000037 0.000001507 -0.000000905 32 1 0.000000459 -0.000001131 -0.000001620 33 1 0.000000142 -0.000001086 0.000001266 34 1 0.000000295 -0.000002034 0.000000840 35 1 -0.000000214 0.000001650 -0.000001951 36 1 -0.000000144 0.000001295 -0.000002182 37 1 -0.000000028 0.000000586 -0.000003283 38 1 -0.000000303 0.000001437 0.000001503 39 1 -0.000000380 0.000002337 0.000000747 40 1 0.000000278 -0.000001210 -0.000000109 41 1 -0.000000580 0.000002842 0.000000757 42 1 0.000000195 -0.000002250 0.000003056 43 1 0.000000740 -0.000003071 -0.000001861 44 1 -0.000000390 0.000000959 0.000005030 45 1 0.000000463 -0.000002111 -0.000001741 46 1 -0.000000147 0.000001540 -0.000000618 47 1 0.000000321 -0.000001028 -0.000001428 48 1 -0.000000517 0.000002614 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005030 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000103 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= -7.73D-12 DEPred=-3.71D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 9.21D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00096 0.00285 0.00299 0.00365 0.00532 Eigenvalues --- 0.00683 0.00984 0.01257 0.01404 0.01516 Eigenvalues --- 0.01802 0.01867 0.01967 0.02060 0.02073 Eigenvalues --- 0.02135 0.02142 0.02165 0.02174 0.02182 Eigenvalues --- 0.02183 0.02202 0.02211 0.02217 0.02239 Eigenvalues --- 0.02248 0.02269 0.02277 0.02292 0.02471 Eigenvalues --- 0.02500 0.02520 0.02900 0.03201 0.03886 Eigenvalues --- 0.04843 0.04928 0.05513 0.05616 0.05694 Eigenvalues --- 0.05718 0.05830 0.06441 0.06593 0.06721 Eigenvalues --- 0.07170 0.08028 0.08543 0.09373 0.12645 Eigenvalues --- 0.14547 0.15415 0.15663 0.15958 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16022 0.16115 0.16177 0.16871 0.17237 Eigenvalues --- 0.17931 0.18997 0.19907 0.22019 0.22155 Eigenvalues --- 0.22751 0.22861 0.23345 0.23872 0.24193 Eigenvalues --- 0.24276 0.24640 0.24819 0.24939 0.25004 Eigenvalues --- 0.25061 0.25690 0.25860 0.26375 0.27103 Eigenvalues --- 0.27670 0.28547 0.29113 0.30209 0.30615 Eigenvalues --- 0.32046 0.33021 0.33936 0.34452 0.34476 Eigenvalues --- 0.34510 0.34625 0.34823 0.35025 0.35198 Eigenvalues --- 0.35402 0.35413 0.35432 0.35492 0.35529 Eigenvalues --- 0.35568 0.35652 0.35745 0.35872 0.36035 Eigenvalues --- 0.36489 0.41115 0.41720 0.42451 0.42876 Eigenvalues --- 0.42946 0.44597 0.45084 0.45648 0.46519 Eigenvalues --- 0.46716 0.46843 0.47592 0.47649 0.47731 Eigenvalues --- 0.48772 0.48994 0.49313 0.50471 0.52132 Eigenvalues --- 0.53394 0.54659 0.56558 0.56903 0.61251 Eigenvalues --- 0.64301 0.66008 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.24694741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.62725662D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73583 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91971 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.12414 -0.00000 0.00000 -0.00001 -0.00001 3.12413 D3 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00438 D4 3.13353 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72512 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10357 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 0.00000 0.00000 -0.98874 D11 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0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00167 D86 -3.13584 -0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 0.00167 0.00000 0.00000 0.00001 0.00001 0.00168 D89 -3.04981 0.00000 0.00000 0.00007 0.00007 -3.04974 D90 0.09233 0.00000 0.00000 0.00007 0.00007 0.09240 D91 0.09602 0.00000 0.00000 0.00007 0.00007 0.09609 D92 -3.04502 0.00000 0.00000 0.00007 0.00007 -3.04495 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01185 0.00000 0.00000 0.00001 0.00001 0.01186 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.292237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706960 2.571204 2 9 0 -3.564559 -1.105266 1.741194 3 9 0 -7.000151 -1.093514 -1.430036 4 8 0 -0.861772 0.275441 -1.258459 5 7 0 -2.122268 2.034151 0.721315 6 7 0 1.547163 -1.025376 0.236497 7 7 0 -1.818800 2.733204 -0.392245 8 7 0 -3.501101 3.733195 0.724191 9 7 0 8.640307 0.951519 -1.672290 10 6 0 -1.551563 -0.214018 -0.138231 11 6 0 -0.886404 -1.566821 0.263288 12 6 0 -1.423432 0.801870 1.019758 13 6 0 -3.028294 -0.454908 -0.473739 14 6 0 -0.802955 -2.518222 -0.931475 15 6 0 0.476641 -1.387781 0.874405 16 6 0 -3.962203 -0.885152 0.468929 17 6 0 -3.505781 -0.253449 -1.770217 18 6 0 2.647594 -0.971254 1.061113 19 6 0 -5.297951 -1.106773 0.179805 20 6 0 -4.837879 -0.462858 -2.111769 21 6 0 -3.127304 2.640834 1.370046 22 6 0 2.399825 -1.308903 2.368513 23 6 0 -5.713316 -0.886412 -1.124652 24 6 0 3.942182 -0.567593 0.494669 25 6 0 -2.675470 3.740220 -0.346884 26 6 0 5.121658 -0.596262 1.253060 27 6 0 4.007508 -0.140486 -0.839221 28 6 0 6.330164 -0.206352 0.701537 29 6 0 5.211303 0.251067 -1.402063 30 6 0 6.381948 0.221191 -0.632871 31 6 0 7.626997 0.623774 -1.206305 32 1 0 -1.531053 -2.011383 1.028001 33 1 0 -0.364638 1.030344 1.166920 34 1 0 -1.837335 0.404604 1.946576 35 1 0 -0.144516 -2.105011 -1.696910 36 1 0 -1.793010 -2.678403 -1.366010 37 1 0 -0.405660 -3.485418 -0.612967 38 1 0 -1.054402 1.230682 -1.320800 39 1 0 -2.797419 0.069794 -2.524674 40 1 0 -5.986402 -1.439232 0.947457 41 1 0 -5.196579 -0.303502 -3.122322 42 1 0 -3.541924 2.262220 2.294045 43 1 0 3.082643 -1.341185 3.205485 44 1 0 -2.695491 4.502716 -1.113449 45 1 0 5.102696 -0.932237 2.284562 46 1 0 3.095781 -0.119703 -1.425606 47 1 0 7.237138 -0.233137 1.295966 48 1 0 5.251724 0.581557 -2.434567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432690 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602983 4.267239 6.291516 0.000000 5 N 5.065194 3.602263 6.180967 2.932817 0.000000 6 N 2.560107 5.329184 8.708534 3.119292 4.802133 7 N 5.923286 4.725789 6.524353 2.776117 1.349363 8 N 7.145714 4.944595 6.338861 4.780483 2.188136 9 N 9.346869 12.839042 15.775449 9.535085 11.078558 10 C 3.854569 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093502 6.361546 2.389613 3.834599 12 C 3.662805 2.956698 6.379166 2.404758 1.447742 13 C 5.009928 2.369911 4.134969 2.417233 2.905934 14 C 3.915640 4.094638 6.378369 2.813349 5.019602 15 C 1.747746 4.142757 7.829397 3.017741 4.299696 16 C 5.223077 1.351011 3.588678 3.734102 3.459970 17 C 6.249393 3.613731 3.609994 2.744523 3.654443 18 C 2.535796 6.250705 9.964926 4.387517 5.647964 19 C 6.529319 2.332935 2.342915 4.864032 4.499290 20 C 7.394564 4.108449 2.353276 4.133117 4.651447 21 C 5.946741 3.789750 6.065044 4.199614 1.341273 22 C 1.711199 6.000739 10.140755 5.128653 5.859914 23 C 7.488704 3.588611 1.338691 4.990520 4.983263 24 C 3.976586 7.628504 11.122757 5.182869 6.602877 25 C 7.064479 5.350634 6.575794 4.015615 2.087523 26 C 4.701109 8.714800 12.425157 6.547444 7.725043 27 C 4.970867 8.057639 11.064623 4.904961 6.688683 28 C 6.075238 9.989718 13.528782 7.469782 8.744361 29 C 6.288258 9.419950 12.285288 6.074822 7.840241 30 C 6.762080 10.311579 13.470133 7.270885 8.800132 31 C 8.186764 11.701635 14.729311 8.496073 10.037582 32 H 2.769121 2.337700 6.065927 3.302333 4.099993 33 H 3.271500 3.889745 7.435387 2.588336 2.072547 34 H 3.395967 2.303300 6.348271 3.352709 2.058610 35 H 4.378555 4.951439 6.934990 2.524529 5.185747 36 H 4.785589 3.907411 5.443371 3.099027 5.164640 37 H 3.825270 4.602808 7.062303 3.843015 5.932344 38 H 5.198647 4.597103 6.384807 0.976462 2.440519 39 H 6.457129 4.490757 4.496051 2.322137 3.853696 40 H 6.932518 2.570384 2.607621 5.836780 5.200679 41 H 8.350056 5.192312 2.596309 4.753916 5.448813 42 H 5.851007 3.412641 6.090079 4.873478 2.130943 43 H 2.446808 6.810661 11.100096 6.172413 6.682447 44 H 7.999630 6.352458 7.067398 4.610142 3.128699 45 H 4.432394 8.685994 12.661088 7.041758 7.965130 46 H 4.899607 7.440436 10.142789 3.980741 6.039569 47 H 6.775535 10.845990 14.521423 8.507413 9.647243 48 H 7.111890 9.899960 12.406587 6.233119 8.151404 6 7 8 9 10 6 N 0.000000 7 N 5.084481 0.000000 8 N 6.954625 2.253119 0.000000 9 N 7.606857 10.686714 12.684425 0.000000 10 C 3.225031 2.970194 4.486084 10.372369 0.000000 11 C 2.493217 4.448516 5.927835 10.042247 1.560042 12 C 3.574460 2.424895 3.605098 10.418655 1.545763 13 C 4.665263 3.410802 4.381641 11.814009 1.533404 14 C 3.019239 5.375890 7.007242 10.087771 2.549316 15 C 1.297799 4.884257 6.486091 8.865858 2.552795 16 C 5.516050 4.292819 4.648322 12.914390 2.574928 17 C 5.491358 3.696594 4.702703 12.206105 2.546351 18 C 1.376179 5.981967 7.749309 6.861572 4.432239 19 C 6.845833 5.213172 5.191369 14.210626 3.864400 20 C 6.826386 4.720849 5.237986 13.559318 3.841438 21 C 6.047865 2.196903 1.322916 12.271360 3.592776 22 C 2.313636 6.461982 7.933944 7.770535 4.805830 23 C 7.388275 5.367056 5.445446 14.481174 4.329588 24 C 2.452006 6.698566 8.599530 5.392198 5.541372 25 C 6.393893 1.322884 1.352374 11.729466 4.116151 26 C 3.740930 7.871616 9.663119 4.830547 6.827421 27 C 2.827277 6.511817 8.592373 4.832112 5.603576 28 C 4.874849 8.731721 10.591237 3.508915 7.926341 29 C 4.211901 7.523503 9.620403 3.510231 6.895646 30 C 5.068024 8.580232 10.575937 2.591131 7.960821 31 C 6.462643 9.712645 11.714516 1.162478 9.278396 32 H 3.327778 4.960948 6.080589 10.932837 2.142672 33 H 2.957475 2.728610 4.163989 9.442266 2.158853 34 H 4.052659 3.300425 3.916868 11.098482 2.193349 35 H 2.786656 5.283342 7.156328 9.301403 2.825795 36 H 4.056758 5.498579 6.956658 11.050984 2.763862 37 H 3.253754 6.380983 7.967316 10.131046 3.498647 38 H 3.779301 1.924602 4.053504 9.705095 1.932045 39 H 5.262970 3.549465 4.946796 11.503285 2.706994 40 H 7.578347 6.047555 5.742871 15.050561 4.727332 41 H 7.568410 5.299462 5.827969 13.969148 4.711576 42 H 6.398485 3.226009 2.151714 12.878529 4.001157 43 H 3.357428 7.319047 8.674781 7.741887 5.824672 44 H 7.098047 2.102355 2.148974 11.892167 4.950475 45 H 4.104273 8.276948 9.910920 5.632043 7.117930 46 H 2.445618 5.775814 7.936328 5.652445 4.823281 47 H 5.841740 9.677771 11.461609 3.490392 8.904973 48 H 4.841548 7.667658 9.824588 3.492912 7.224321 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526976 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902754 3.869407 2.485249 0.000000 16 C 3.157135 3.097550 1.394962 3.822159 4.485575 17 C 3.566683 3.637834 1.396221 3.624632 4.913290 18 C 3.671561 4.440600 5.902380 4.274319 2.218421 19 C 4.436256 4.400038 2.450182 4.840674 5.823001 20 C 4.740652 4.802545 2.440861 4.679554 6.165779 21 C 4.893966 2.531337 3.604575 6.108638 5.428058 22 C 3.911239 4.570755 6.186451 4.755015 2.436641 23 C 5.068374 5.084476 2.796288 5.178008 6.524045 24 C 4.936318 5.562460 7.038327 5.324957 3.581464 25 C 5.633627 3.474077 4.211849 6.558671 6.141966 26 C 6.165910 6.696821 8.332079 6.600543 4.727163 27 C 5.215394 5.817126 7.052301 5.366815 4.118165 28 C 7.356751 7.825345 9.435242 7.674168 5.974060 29 C 6.577245 7.084372 8.321728 6.637901 5.503195 30 C 7.538503 7.999521 9.435840 7.695218 6.303438 31 C 8.912711 9.321875 10.734777 9.000654 7.713839 32 H 1.094529 2.815323 2.630508 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145807 2.576945 34 H 2.761203 1.090013 2.831090 4.230371 3.117159 35 H 2.163891 4.179219 3.540503 1.090952 2.740787 36 H 2.170752 4.235656 2.695553 1.093017 3.440418 37 H 2.163321 4.699202 4.010186 1.093050 2.718605 38 H 3.219252 2.407961 2.730380 3.777444 3.744244 39 H 3.755425 3.871275 2.129542 3.635106 4.939405 40 H 5.147265 5.084138 3.426236 5.618071 6.463660 41 H 5.624583 5.710982 3.426277 5.385975 7.023881 42 H 5.083042 2.871313 3.912446 6.384244 5.611306 43 H 4.945783 5.447458 7.187888 5.796355 3.496764 44 H 6.481318 4.457013 5.009792 7.273815 6.979394 45 H 6.352760 6.870023 8.599365 6.909049 4.857618 46 H 4.561174 5.220383 6.206667 4.604042 3.709173 47 H 8.296811 8.726569 10.419219 8.650214 6.871335 48 H 7.040637 7.519217 8.571920 6.966137 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636830 6.811438 0.000000 19 C 1.384533 2.782557 7.995421 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733851 4.287350 6.818508 4.491430 4.968099 22 C 6.653073 7.288295 1.372840 8.005439 8.554126 23 C 2.367678 2.385500 8.642313 1.386613 1.385708 24 C 7.910803 7.791055 1.469612 9.261205 9.159364 25 C 4.869836 4.320264 7.246754 5.536078 5.045463 26 C 9.122218 9.148248 2.509673 10.487172 10.513432 27 C 8.110616 7.571594 2.480083 9.410829 8.942269 28 C 10.317349 10.141873 3.778319 11.674589 11.519794 29 C 9.431057 8.739430 3.759510 10.714032 10.099477 30 C 10.461330 9.964237 4.270469 11.783207 11.337530 31 C 11.806474 11.181514 5.699102 13.113748 12.544870 32 H 2.737052 3.849664 4.306281 3.965763 4.815723 33 H 4.135069 4.487948 3.618167 5.466191 5.743634 34 H 2.891709 4.126899 4.774056 4.169125 5.121125 35 H 4.555618 3.838198 4.085091 5.574624 4.989632 36 H 3.359784 2.996226 5.340809 4.140553 3.838753 37 H 4.536616 4.625538 4.294872 5.497359 5.570174 38 H 4.016864 2.900669 4.922073 5.071807 4.220001 39 H 3.351164 1.084190 6.602258 3.866676 2.148880 40 H 2.152527 3.865917 8.647415 1.083412 3.410465 41 H 3.841755 2.165523 8.915047 3.399936 1.084103 42 H 3.662463 4.779971 7.091234 4.347845 5.340107 43 H 7.571431 8.327551 2.219110 8.913139 9.580152 44 H 5.756527 4.869190 7.952460 6.317569 5.499399 45 H 9.245061 9.539804 2.743334 10.612913 10.879479 46 H 7.347811 6.611904 2.666417 8.602697 7.970668 47 H 11.248749 11.171938 4.654448 12.614972 12.548763 48 H 9.771284 8.822273 4.627364 10.999139 10.148650 21 22 23 24 25 21 C 0.000000 22 C 6.866332 0.000000 23 C 5.035121 8.843289 0.000000 24 C 7.812677 2.537656 9.795534 0.000000 25 C 2.088218 7.656739 5.589200 7.940956 0.000000 26 C 8.862159 3.026627 11.096593 1.402549 9.064221 27 C 7.970079 3.773513 9.753579 1.402124 7.743674 28 C 9.899347 4.409308 12.200117 2.423994 9.888178 29 C 9.106478 4.955316 10.987180 2.424555 8.688428 30 C 10.014600 5.216014 12.155824 2.801069 9.721223 31 C 11.241046 6.621019 13.425770 4.229720 10.797763 32 H 4.930328 4.212155 4.836404 5.685532 6.023366 33 H 3.204256 3.815516 6.126468 4.642631 3.869751 34 H 2.645209 4.589952 5.111007 6.037882 4.133856 35 H 6.389545 4.861596 5.729223 4.885465 6.511146 36 H 6.128672 5.779451 4.317208 6.388276 6.558664 37 H 6.990755 4.636505 5.931937 5.352036 7.578436 38 H 3.677785 5.656165 5.121137 5.612091 3.142317 39 H 4.678452 7.270173 3.372959 7.412483 4.269622 40 H 4.999996 8.506772 2.161903 9.977051 6.282063 41 H 5.756074 9.426847 2.144175 9.832055 5.514593 42 H 1.081217 6.932738 5.129943 8.201064 3.147973 43 H 7.601891 1.080651 9.814571 2.947164 8.461434 44 H 3.133818 8.477100 6.176576 8.506044 1.081398 45 H 9.018651 2.730282 11.340677 2.164134 9.447552 46 H 7.359553 4.036569 8.847520 2.145799 7.026378 47 H 10.755782 5.070230 13.190922 3.407444 10.804921 48 H 9.429943 5.897181 11.140149 3.408206 8.784986 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805277 6.136973 8.072388 7.515535 8.387995 33 H 5.722999 4.950870 6.823956 6.188544 7.029253 34 H 7.064722 6.497691 8.284409 7.805143 8.616484 35 H 6.221835 4.672718 7.160931 5.858569 7.009859 36 H 7.681633 6.353310 8.739093 7.592332 8.704888 37 H 6.510033 5.542185 7.606018 6.792221 7.733755 38 H 6.935863 5.266399 7.790168 6.342343 7.536021 39 H 8.799244 7.013701 9.684909 8.089051 9.373506 40 H 11.144191 10.235096 12.380559 11.565723 12.578971 41 H 11.211409 9.484426 12.144840 10.563657 11.854744 42 H 9.182170 8.519641 10.299905 9.712103 10.545894 43 H 2.919667 4.319340 4.254878 5.319394 5.297113 44 H 9.628488 8.158721 10.340791 8.982050 10.048001 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346481 3.260664 0.000000 34 H 9.978090 2.602803 1.779958 0.000000 35 H 8.251265 3.058822 4.252109 4.736961 0.000000 36 H 9.983307 2.498965 4.712832 4.525497 1.776459 37 H 9.042184 2.476301 4.854049 4.871676 1.774445 38 H 8.703340 4.031756 2.589336 3.459933 3.477959 39 H 10.522045 4.307724 4.524262 4.585405 3.528862 40 H 13.936259 4.492658 6.144200 4.648949 6.446981 41 H 12.999041 5.794663 6.597302 6.122064 5.549826 42 H 11.818704 4.889801 3.589300 2.545014 6.822229 43 H 6.631448 5.145561 4.654422 5.370179 5.918738 44 H 11.027628 6.955229 4.763436 5.186011 7.107036 45 H 4.580330 6.837406 5.915454 7.075692 6.690348 46 H 4.597039 5.568324 4.474182 5.998512 3.809800 47 H 2.673508 8.950706 7.707142 9.120091 8.182300 48 H 2.674384 8.044799 6.686976 8.335496 6.072989 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812847 0.000000 39 H 3.147051 4.691979 2.415591 0.000000 40 H 4.946939 6.145444 6.049633 4.949997 0.000000 41 H 4.506558 6.274899 4.770412 2.500500 4.298466 42 H 6.392531 7.163953 4.507654 5.346127 4.635679 43 H 6.816063 5.598801 6.649579 8.330709 9.346437 44 H 7.242011 8.324908 3.666384 4.653251 7.098181 45 H 7.995407 6.727288 7.455650 9.302937 11.180920 46 H 5.518222 4.924277 4.365609 5.997805 9.479379 47 H 9.726717 8.522542 8.817021 10.741573 13.283001 48 H 7.835652 7.201702 6.436542 8.065899 11.908701 41 42 43 44 45 41 H 0.000000 42 H 6.217543 0.000000 43 H 10.472032 7.596061 0.000000 44 H 5.778472 4.165007 9.283922 0.000000 45 H 11.649239 9.215970 2.257421 10.094401 0.000000 46 H 8.466160 7.972985 4.789487 7.416404 4.295726 47 H 13.195588 11.109057 4.704663 11.264578 2.453957 48 H 10.508253 10.124853 6.341296 8.959860 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758286 0.0625719 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5482417922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2614 2185. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2307 1072. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000002661 -0.000001769 2 9 0.000000405 -0.000001865 -0.000000332 3 9 -0.000000292 0.000001106 0.000000287 4 8 -0.000000061 0.000001121 0.000000422 5 7 -0.000000329 -0.000000746 0.000002756 6 7 -0.000000001 -0.000000121 -0.000001167 7 7 -0.000000047 0.000000248 0.000002819 8 7 -0.000000113 -0.000001275 0.000004474 9 7 -0.000000444 0.000001905 -0.000000541 10 6 -0.000000082 -0.000000019 0.000000270 11 6 0.000000036 -0.000000209 -0.000001236 12 6 0.000000258 -0.000001207 0.000001015 13 6 -0.000000231 0.000000320 0.000000161 14 6 -0.000000070 0.000000846 -0.000002311 15 6 0.000000360 -0.000000858 -0.000001367 16 6 0.000000099 -0.000000599 -0.000000099 17 6 -0.000000295 0.000001594 0.000000537 18 6 0.000000197 -0.000001211 -0.000001502 19 6 0.000000059 -0.000000390 -0.000000068 20 6 -0.000000448 0.000001861 0.000000535 21 6 0.000000264 -0.000001374 0.000003306 22 6 0.000000440 -0.000002079 -0.000001475 23 6 -0.000000051 0.000000867 0.000000420 24 6 0.000000161 -0.000000335 -0.000001200 25 6 -0.000000102 0.000000460 0.000004370 26 6 0.000000369 -0.000001010 -0.000001444 27 6 -0.000000193 0.000000980 -0.000000914 28 6 0.000000029 -0.000000498 -0.000001162 29 6 -0.000000275 0.000001507 -0.000000627 30 6 -0.000000122 0.000000855 -0.000000912 31 6 -0.000000121 0.000001503 -0.000000830 32 1 0.000000338 -0.000001090 -0.000001595 33 1 0.000000199 -0.000001154 0.000001207 34 1 0.000000331 -0.000002008 0.000000802 35 1 -0.000000252 0.000001628 -0.000001919 36 1 -0.000000136 0.000001278 -0.000002170 37 1 -0.000000002 0.000000581 -0.000003249 38 1 -0.000000287 0.000001346 0.000001514 39 1 -0.000000457 0.000002343 0.000000696 40 1 0.000000274 -0.000001183 -0.000000193 41 1 -0.000000597 0.000002854 0.000000716 42 1 0.000000371 -0.000002304 0.000002827 43 1 0.000000677 -0.000002982 -0.000001787 44 1 -0.000000375 0.000000989 0.000004969 45 1 0.000000468 -0.000002041 -0.000001764 46 1 -0.000000233 0.000001471 -0.000000627 47 1 0.000000271 -0.000000998 -0.000001469 48 1 -0.000000488 0.000002552 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001365 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 0.000000069 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= -3.68D-11 DEPred=-2.29D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.47D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00096 0.00223 0.00290 0.00362 0.00552 Eigenvalues --- 0.00669 0.00988 0.01275 0.01445 0.01510 Eigenvalues --- 0.01803 0.01890 0.01982 0.02060 0.02073 Eigenvalues --- 0.02136 0.02142 0.02170 0.02176 0.02182 Eigenvalues --- 0.02188 0.02206 0.02211 0.02221 0.02238 Eigenvalues --- 0.02248 0.02270 0.02277 0.02294 0.02470 Eigenvalues --- 0.02512 0.02522 0.02897 0.03054 0.03907 Eigenvalues --- 0.04879 0.04949 0.05528 0.05619 0.05699 Eigenvalues --- 0.05757 0.05847 0.06463 0.06611 0.06757 Eigenvalues --- 0.07191 0.08132 0.08565 0.09355 0.12681 Eigenvalues --- 0.14571 0.15475 0.15676 0.15958 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16024 0.16118 0.16198 0.16838 0.17247 Eigenvalues --- 0.17965 0.18997 0.19864 0.22025 0.22191 Eigenvalues --- 0.22753 0.22920 0.23368 0.23955 0.24228 Eigenvalues --- 0.24346 0.24649 0.24815 0.24928 0.25014 Eigenvalues --- 0.25083 0.25684 0.25866 0.26397 0.27248 Eigenvalues --- 0.27813 0.28578 0.29201 0.30333 0.30687 Eigenvalues --- 0.32033 0.33027 0.33969 0.34454 0.34492 Eigenvalues --- 0.34509 0.34631 0.34813 0.35083 0.35345 Eigenvalues --- 0.35402 0.35429 0.35436 0.35507 0.35532 Eigenvalues --- 0.35572 0.35648 0.35766 0.35908 0.36038 Eigenvalues --- 0.36529 0.41135 0.41715 0.42463 0.42781 Eigenvalues --- 0.42945 0.44646 0.45213 0.45641 0.46537 Eigenvalues --- 0.46759 0.46984 0.47600 0.47652 0.47792 Eigenvalues --- 0.48830 0.49007 0.49472 0.50516 0.52417 Eigenvalues --- 0.53429 0.54873 0.56508 0.56983 0.61563 Eigenvalues --- 0.64262 0.66057 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.07400483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39545 0.60455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27443 -0.00000 -0.00000 0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89997 0.00000 -0.00000 0.00000 -0.00000 1.89997 A34 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 -0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 0.00000 -0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 -0.00000 1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 -0.00000 2.08448 A65 2.07311 0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.866394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706956 2.571200 2 9 0 -3.564559 -1.105280 1.741187 3 9 0 -7.000149 -1.093510 -1.430046 4 8 0 -0.861771 0.275453 -1.258453 5 7 0 -2.122274 2.034148 0.721329 6 7 0 1.547165 -1.025375 0.236493 7 7 0 -1.818808 2.733208 -0.392226 8 7 0 -3.501109 3.733190 0.724216 9 7 0 8.640315 0.951495 -1.672298 10 6 0 -1.551563 -0.214014 -0.138230 11 6 0 -0.886402 -1.566818 0.263282 12 6 0 -1.423437 0.801867 1.019766 13 6 0 -3.028294 -0.454905 -0.473742 14 6 0 -0.802953 -2.518214 -0.931486 15 6 0 0.476642 -1.387780 0.874399 16 6 0 -3.962203 -0.885157 0.468923 17 6 0 -3.505780 -0.253437 -1.770218 18 6 0 2.647594 -0.971250 1.061110 19 6 0 -5.297951 -1.106779 0.179797 20 6 0 -4.837878 -0.462846 -2.111772 21 6 0 -3.127311 2.640826 1.370065 22 6 0 2.399823 -1.308898 2.368510 23 6 0 -5.713315 -0.886408 -1.124659 24 6 0 3.942184 -0.567593 0.494666 25 6 0 -2.675478 3.740224 -0.346859 26 6 0 5.121651 -0.596211 1.253074 27 6 0 4.007521 -0.140540 -0.839241 28 6 0 6.330158 -0.206308 0.701549 29 6 0 5.211317 0.251006 -1.402084 30 6 0 6.381953 0.221180 -0.632876 31 6 0 7.627004 0.623755 -1.206312 32 1 0 -1.531050 -2.011386 1.027993 33 1 0 -0.364644 1.030342 1.166931 34 1 0 -1.837341 0.404594 1.946581 35 1 0 -0.144515 -2.104997 -1.696919 36 1 0 -1.793008 -2.678394 -1.366021 37 1 0 -0.405656 -3.485411 -0.612983 38 1 0 -1.054403 1.230694 -1.320789 39 1 0 -2.797418 0.069813 -2.524672 40 1 0 -5.986401 -1.439245 0.947446 41 1 0 -5.196577 -0.303483 -3.122325 42 1 0 -3.541931 2.262207 2.294061 43 1 0 3.082641 -1.341181 3.205483 44 1 0 -2.695501 4.502724 -1.113419 45 1 0 5.102681 -0.932139 2.284591 46 1 0 3.095801 -0.119795 -1.425637 47 1 0 7.237125 -0.233053 1.295991 48 1 0 5.251746 0.581453 -2.434602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602978 4.267239 6.291517 0.000000 5 N 5.065185 3.602264 6.180965 2.932817 0.000000 6 N 2.560107 5.329185 8.708535 3.119293 4.802138 7 N 5.923278 4.725790 6.524350 2.776118 1.349363 8 N 7.145704 4.944598 6.338861 4.780484 2.188135 9 N 9.346870 12.839048 15.775451 9.535090 11.078579 10 C 3.854564 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093500 6.361547 2.389613 3.834599 12 C 3.662797 2.956698 6.379165 2.404758 1.447742 13 C 5.009926 2.369911 4.134969 2.417233 2.905934 14 C 3.915643 4.094635 6.378369 2.813351 5.019603 15 C 1.747746 4.142757 7.829398 3.017740 4.299696 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249391 3.613731 3.609994 2.744524 3.654441 18 C 2.535796 6.250706 9.964927 4.387515 5.647966 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394563 4.108449 2.353276 4.133118 4.651445 21 C 5.946732 3.789753 6.065044 4.199615 1.341273 22 C 1.711199 6.000738 10.140755 5.128648 5.859909 23 C 7.488703 3.588611 1.338691 4.990521 4.983262 24 C 3.976586 7.628507 11.122758 5.182869 6.602885 25 C 7.064469 5.350636 6.575793 4.015616 2.087523 26 C 4.701110 8.714796 12.425155 6.547435 7.725024 27 C 4.970868 8.057650 11.064629 4.904977 6.688725 28 C 6.075239 9.989716 13.528781 7.469775 8.744349 29 C 6.288259 9.419962 12.285293 6.074836 7.840284 30 C 6.762081 10.311584 13.470135 7.270889 8.800148 31 C 8.186765 11.701641 14.729313 8.496077 10.037601 32 H 2.769120 2.337698 6.065929 3.302333 4.099992 33 H 3.271490 3.889744 7.435387 2.588336 2.072548 34 H 3.395960 2.303300 6.348269 3.352709 2.058610 35 H 4.378559 4.951436 6.934987 2.524530 5.185748 36 H 4.785592 3.907406 5.443370 3.099030 5.164639 37 H 3.825276 4.602805 7.062303 3.843016 5.932344 38 H 5.198640 4.597103 6.384807 0.976462 2.440519 39 H 6.457127 4.490757 4.496051 2.322139 3.853694 40 H 6.932517 2.570384 2.607621 5.836780 5.200679 41 H 8.350055 5.192312 2.596309 4.753917 5.448810 42 H 5.850998 3.412645 6.090080 4.873479 2.130944 43 H 2.446807 6.810660 11.100096 6.172408 6.682441 44 H 7.999621 6.352460 7.067396 4.610143 3.128699 45 H 4.432395 8.685984 12.661085 7.041742 7.965088 46 H 4.899609 7.440454 10.142798 3.980772 6.039640 47 H 6.775535 10.845984 14.521420 8.507401 9.647217 48 H 7.111891 9.899976 12.406594 6.233142 8.151466 6 7 8 9 10 6 N 0.000000 7 N 5.084487 0.000000 8 N 6.954630 2.253119 0.000000 9 N 7.606857 10.686736 12.684450 0.000000 10 C 3.225034 2.970194 4.486085 10.372375 0.000000 11 C 2.493217 4.448516 5.927836 10.042247 1.560042 12 C 3.574466 2.424896 3.605098 10.418671 1.545763 13 C 4.665265 3.410801 4.381643 11.814014 1.533405 14 C 3.019238 5.375890 7.007243 10.087765 2.549316 15 C 1.297799 4.884257 6.486092 8.865858 2.552794 16 C 5.516052 4.292818 4.648324 12.914395 2.574927 17 C 5.491360 3.696591 4.702703 12.206108 2.546351 18 C 1.376179 5.981968 7.749310 6.861572 4.432240 19 C 6.845835 5.213170 5.191371 14.210630 3.864400 20 C 6.826387 4.720846 5.237986 13.559321 3.841438 21 C 6.047871 2.196903 1.322916 12.271383 3.592777 22 C 2.313636 6.461976 7.933937 7.770537 4.805827 23 C 7.388276 5.367054 5.445446 14.481177 4.329588 24 C 2.452006 6.698573 8.599537 5.392198 5.541375 25 C 6.393899 1.322884 1.352374 11.729492 4.116152 26 C 3.740932 7.871595 9.663095 4.830547 6.827415 27 C 2.827275 6.511863 8.592421 4.832112 5.603591 28 C 4.874850 8.731708 10.591221 3.508915 7.926337 29 C 4.211899 7.523549 9.620454 3.510231 6.895660 30 C 5.068024 8.580249 10.575955 2.591131 7.960826 31 C 6.462643 9.712666 11.714539 1.162478 9.278402 32 H 3.327777 4.960947 6.080589 10.932836 2.142672 33 H 2.957482 2.728611 4.163988 9.442284 2.158853 34 H 4.052665 3.300425 3.916868 11.098498 2.193349 35 H 2.786656 5.283343 7.156329 9.301397 2.825795 36 H 4.056757 5.498580 6.956659 11.050979 2.763862 37 H 3.253751 6.380984 7.967316 10.131035 3.498647 38 H 3.779303 1.924602 4.053505 9.705106 1.932045 39 H 5.262972 3.549462 4.946796 11.503288 2.706994 40 H 7.578348 6.047554 5.742873 15.050565 4.727331 41 H 7.568411 5.299459 5.827968 13.969149 4.711576 42 H 6.398490 3.226009 2.151714 12.878551 4.001159 43 H 3.357428 7.319040 8.674773 7.741890 5.824669 44 H 7.098053 2.102355 2.148974 11.892194 4.950476 45 H 4.104278 8.276903 9.910866 5.632043 7.117917 46 H 2.445613 5.775893 7.936409 5.652445 4.823307 47 H 5.841742 9.677742 11.461574 3.490392 8.904964 48 H 4.841545 7.667730 9.824665 3.492912 7.224342 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822157 4.485575 17 C 3.566684 3.637833 1.396221 3.624633 4.913290 18 C 3.671562 4.440602 5.902380 4.274320 2.218421 19 C 4.436256 4.400038 2.450182 4.840672 5.823002 20 C 4.740653 4.802544 2.440861 4.679555 6.165780 21 C 4.893966 2.531337 3.604577 6.108639 5.428059 22 C 3.911239 4.570750 6.186449 4.755018 2.436641 23 C 5.068375 5.084475 2.796288 5.178007 6.524046 24 C 4.936318 5.562466 7.038329 5.324956 3.581464 25 C 5.633627 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696808 8.332075 6.600555 4.727165 27 C 5.215392 5.817159 7.052312 5.366796 4.118164 28 C 7.356753 7.825338 9.435239 7.674176 5.974061 29 C 6.577243 7.084403 8.321738 6.637883 5.503194 30 C 7.538503 7.999533 9.435844 7.695214 6.303438 31 C 8.912710 9.321889 10.734781 9.000648 7.713839 32 H 1.094529 2.815322 2.630509 2.150944 2.107914 33 H 2.798938 1.093116 3.463062 4.145808 2.576946 34 H 2.761203 1.090013 2.831089 4.230370 3.117161 35 H 2.163891 4.179220 3.540502 1.090952 2.740788 36 H 2.170752 4.235655 2.695551 1.093017 3.440418 37 H 2.163321 4.699202 4.010185 1.093050 2.718605 38 H 3.219252 2.407961 2.730380 3.777446 3.744243 39 H 3.755427 3.871275 2.129542 3.635109 4.939406 40 H 5.147265 5.084137 3.426236 5.618068 6.463660 41 H 5.624585 5.710981 3.426277 5.385976 7.023882 42 H 5.083043 2.871313 3.912448 6.384244 5.611307 43 H 4.945783 5.447454 7.187886 5.796358 3.496764 44 H 6.481318 4.457014 5.009793 7.273817 6.979394 45 H 6.352766 6.869991 8.599355 6.909074 4.857622 46 H 4.561170 5.220437 6.206685 4.604007 3.709171 47 H 8.296813 8.726551 10.419213 8.650229 6.871336 48 H 7.040633 7.519263 8.571935 6.966109 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811439 0.000000 19 C 1.384533 2.782557 7.995422 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733853 4.287350 6.818510 4.491431 4.968098 22 C 6.653072 7.288293 1.372840 8.005438 8.554125 23 C 2.367678 2.385500 8.642314 1.386613 1.385708 24 C 7.910805 7.791056 1.469612 9.261207 9.159365 25 C 4.869837 4.320263 7.246755 5.536078 5.045462 26 C 9.122214 9.148244 2.509674 10.487169 10.513429 27 C 8.110626 7.571602 2.480083 9.410837 8.942276 28 C 10.317347 10.141870 3.778319 11.674587 11.519792 29 C 9.431067 8.739438 3.759510 10.714040 10.099483 30 C 10.461334 9.964240 4.270470 11.783211 11.337532 31 C 11.806479 11.181518 5.699102 13.113752 12.544873 32 H 2.737052 3.849666 4.306280 3.965765 4.815725 33 H 4.135068 4.487948 3.618169 5.466190 5.743634 34 H 2.891707 4.126898 4.774060 4.169124 5.121123 35 H 4.555615 3.838197 4.085093 5.574621 4.989631 36 H 3.359780 2.996228 5.340810 4.140549 3.838754 37 H 4.536614 4.625540 4.294872 5.497358 5.570176 38 H 4.016864 2.900669 4.922072 5.071807 4.220001 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165523 8.915047 3.399936 1.084103 42 H 3.662466 4.779972 7.091236 4.347848 5.340108 43 H 7.571430 8.327550 2.219110 8.913139 9.580151 44 H 5.756527 4.869189 7.952461 6.317569 5.499398 45 H 9.245052 9.539797 2.743335 10.612907 10.879474 46 H 7.347827 6.611919 2.666417 8.602710 7.970679 47 H 11.248743 11.171932 4.654449 12.614967 12.548758 48 H 9.771298 8.822286 4.627364 10.999151 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035121 8.843288 0.000000 24 C 7.812684 2.537656 9.795535 0.000000 25 C 2.088218 7.656732 5.589199 7.940963 0.000000 26 C 8.862137 3.026627 11.096591 1.402549 9.064198 27 C 7.970123 3.773515 9.753586 1.402124 7.743723 28 C 9.899333 4.409308 12.200115 2.423994 9.888162 29 C 9.106523 4.955318 10.987187 2.424555 8.688480 30 C 10.014617 5.216015 12.155826 2.801069 9.721241 31 C 11.241066 6.621021 13.425772 4.229721 10.797785 32 H 4.930328 4.212154 4.836406 5.685531 6.023366 33 H 3.204255 3.815509 6.126467 4.642639 3.869751 34 H 2.645208 4.589949 5.111005 6.037889 4.133856 35 H 6.389546 4.861600 5.729221 4.885465 6.511148 36 H 6.128672 5.779453 4.317207 6.388275 6.558666 37 H 6.990755 4.636510 5.931937 5.352033 7.578437 38 H 3.677786 5.656159 5.121137 5.612094 3.142318 39 H 4.678452 7.270172 3.372959 7.412484 4.269620 40 H 4.999997 8.506772 2.161903 9.977052 6.282064 41 H 5.756073 9.426846 2.144175 9.832056 5.514591 42 H 1.081217 6.932732 5.129944 8.201070 3.147973 43 H 7.601884 1.080651 9.814570 2.947165 8.461427 44 H 3.133819 8.477093 6.176575 8.506051 1.081399 45 H 9.018603 2.730280 11.340672 2.164135 9.447500 46 H 7.359626 4.036571 8.847531 2.145799 7.026462 47 H 10.755752 5.070229 13.190918 3.407444 10.804887 48 H 9.430011 5.897184 11.140159 3.408207 8.785066 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136970 8.072389 7.515532 8.387995 33 H 5.722983 4.950911 6.823947 6.188582 7.029268 34 H 7.064710 6.497721 8.284403 7.805173 8.616497 35 H 6.221849 4.672698 7.160940 5.858551 7.009855 36 H 7.681644 6.353293 8.739101 7.592316 8.704885 37 H 6.510051 5.542155 7.606030 6.792193 7.733747 38 H 6.935849 5.266427 7.790158 6.342370 7.536029 39 H 8.799239 7.013710 9.684905 8.089059 9.373508 40 H 11.144188 10.235104 12.380558 11.565731 12.578974 41 H 11.211407 9.484432 12.144837 10.563662 11.854745 42 H 9.182149 8.519683 10.299893 9.712145 10.545910 43 H 2.919665 4.319344 4.254878 5.319398 5.297115 44 H 9.628463 8.158773 10.340774 8.982104 10.048020 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346498 3.260662 0.000000 34 H 9.978105 2.602801 1.779958 0.000000 35 H 8.251260 3.058822 4.252111 4.736961 0.000000 36 H 9.983302 2.498965 4.712833 4.525495 1.776459 37 H 9.042173 2.476301 4.854050 4.871676 1.774444 38 H 8.703350 4.031755 2.589336 3.459933 3.477960 39 H 10.522048 4.307726 4.524262 4.585404 3.528862 40 H 13.936263 4.492658 6.144199 4.648947 6.446978 41 H 12.999042 5.794666 6.597302 6.122062 5.549826 42 H 11.818724 4.889801 3.589299 2.545014 6.822231 43 H 6.631451 5.145560 4.654416 5.370175 5.918742 44 H 11.027652 6.955230 4.763437 5.186011 7.107038 45 H 4.580330 6.837412 5.915415 7.075663 6.690373 46 H 4.597039 5.568319 4.474249 5.998560 3.809760 47 H 2.673509 8.950709 7.707120 9.120076 8.182316 48 H 2.674384 8.044794 6.687031 8.335538 6.072959 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978511 4.812848 0.000000 39 H 3.147055 4.691982 2.415591 0.000000 40 H 4.946934 6.145441 6.049633 4.949997 0.000000 41 H 4.506560 6.274901 4.770412 2.500500 4.298466 42 H 6.392532 7.163954 4.507655 5.346127 4.635682 43 H 6.816065 5.598806 6.649573 8.330707 9.346436 44 H 7.242013 8.324910 3.666386 4.653249 7.098182 45 H 7.995430 6.727326 7.455622 9.302929 11.180914 46 H 5.518192 4.924223 4.365663 5.997821 9.479391 47 H 9.726731 8.522565 8.817002 10.741566 13.282997 48 H 7.835626 7.201658 6.436584 8.065912 11.908712 41 42 43 44 45 41 H 0.000000 42 H 6.217544 0.000000 43 H 10.472030 7.596055 0.000000 44 H 5.778470 4.165007 9.283914 0.000000 45 H 11.649235 9.215924 2.257414 10.094347 0.000000 46 H 8.466169 7.973053 4.789492 7.416491 4.295727 47 H 13.195583 11.109028 4.704662 11.264541 2.453956 48 H 10.508261 10.124917 6.341301 8.959946 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479976275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000002623 -0.000001764 2 9 0.000000381 -0.000001861 -0.000000366 3 9 -0.000000227 0.000001112 0.000000318 4 8 -0.000000169 0.000001124 0.000000413 5 7 0.000000053 -0.000000895 0.000002546 6 7 0.000000089 -0.000000239 -0.000001229 7 7 -0.000000117 0.000000239 0.000002949 8 7 -0.000000069 -0.000000963 0.000004243 9 7 -0.000000309 0.000001967 -0.000000603 10 6 0.000000006 0.000000048 0.000000248 11 6 0.000000107 -0.000000316 -0.000001218 12 6 0.000000163 -0.000001072 0.000001080 13 6 -0.000000130 0.000000345 0.000000163 14 6 -0.000000071 0.000000852 -0.000002284 15 6 0.000000209 -0.000000780 -0.000001322 16 6 0.000000088 -0.000000656 0.000000060 17 6 -0.000000387 0.000001587 0.000000419 18 6 0.000000203 -0.000001084 -0.000001389 19 6 0.000000091 -0.000000394 0.000000001 20 6 -0.000000398 0.000001863 0.000000565 21 6 0.000000175 -0.000001359 0.000003267 22 6 0.000000499 -0.000002118 -0.000001584 23 6 -0.000000139 0.000000891 0.000000239 24 6 0.000000110 -0.000000347 -0.000001215 25 6 -0.000000242 0.000000344 0.000004528 26 6 0.000000351 -0.000001052 -0.000001425 27 6 -0.000000149 0.000000997 -0.000000900 28 6 0.000000128 -0.000000496 -0.000001235 29 6 -0.000000266 0.000001551 -0.000000615 30 6 -0.000000083 0.000000874 -0.000000932 31 6 -0.000000384 0.000001395 -0.000000693 32 1 0.000000293 -0.000001096 -0.000001619 33 1 0.000000169 -0.000001161 0.000001183 34 1 0.000000340 -0.000002005 0.000000826 35 1 -0.000000233 0.000001640 -0.000001945 36 1 -0.000000146 0.000001275 -0.000002182 37 1 -0.000000002 0.000000587 -0.000003244 38 1 -0.000000280 0.000001306 0.000001503 39 1 -0.000000447 0.000002341 0.000000702 40 1 0.000000242 -0.000001184 -0.000000192 41 1 -0.000000584 0.000002844 0.000000753 42 1 0.000000328 -0.000002383 0.000002962 43 1 0.000000664 -0.000003013 -0.000001800 44 1 -0.000000360 0.000000929 0.000005009 45 1 0.000000462 -0.000002063 -0.000001789 46 1 -0.000000236 0.000001498 -0.000000606 47 1 0.000000250 -0.000001020 -0.000001491 48 1 -0.000000492 0.000002569 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= 5.55D-11 DEPred=-2.87D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 9.14D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00265 0.00288 0.00370 0.00544 Eigenvalues --- 0.00659 0.00986 0.01273 0.01420 0.01507 Eigenvalues --- 0.01804 0.01875 0.01961 0.02060 0.02073 Eigenvalues --- 0.02136 0.02142 0.02163 0.02173 0.02183 Eigenvalues --- 0.02185 0.02202 0.02211 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02294 0.02464 Eigenvalues --- 0.02509 0.02518 0.02889 0.03078 0.03881 Eigenvalues --- 0.04817 0.04918 0.05520 0.05616 0.05700 Eigenvalues --- 0.05759 0.05836 0.06422 0.06636 0.06756 Eigenvalues --- 0.07209 0.08008 0.08543 0.09331 0.12605 Eigenvalues --- 0.14307 0.15247 0.15578 0.15959 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16030 0.16104 0.16211 0.16838 0.17262 Eigenvalues --- 0.17886 0.18924 0.19877 0.22023 0.22220 Eigenvalues --- 0.22740 0.22891 0.23340 0.23839 0.24224 Eigenvalues --- 0.24350 0.24648 0.24824 0.24948 0.25005 Eigenvalues --- 0.25067 0.25641 0.25861 0.26403 0.27299 Eigenvalues --- 0.27760 0.28573 0.29207 0.30338 0.30617 Eigenvalues --- 0.32051 0.33002 0.34086 0.34455 0.34485 Eigenvalues --- 0.34508 0.34630 0.34825 0.35063 0.35234 Eigenvalues --- 0.35403 0.35412 0.35427 0.35494 0.35534 Eigenvalues --- 0.35565 0.35639 0.35779 0.35916 0.36019 Eigenvalues --- 0.36653 0.41084 0.41712 0.42450 0.42776 Eigenvalues --- 0.42921 0.44635 0.45127 0.45662 0.46442 Eigenvalues --- 0.46754 0.47003 0.47602 0.47652 0.47772 Eigenvalues --- 0.48793 0.49056 0.49491 0.50649 0.52155 Eigenvalues --- 0.53412 0.54711 0.56208 0.56982 0.61621 Eigenvalues --- 0.64149 0.66317 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.37550962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87318 0.12682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.505638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706938 2.571205 2 9 0 -3.564561 -1.105287 1.741183 3 9 0 -7.000143 -1.093517 -1.430058 4 8 0 -0.861768 0.275462 -1.258445 5 7 0 -2.122284 2.034149 0.721336 6 7 0 1.547168 -1.025374 0.236494 7 7 0 -1.818813 2.733213 -0.392215 8 7 0 -3.501129 3.733182 0.724217 9 7 0 8.640321 0.951472 -1.672310 10 6 0 -1.551563 -0.214010 -0.138225 11 6 0 -0.886400 -1.566813 0.263286 12 6 0 -1.423444 0.801869 1.019773 13 6 0 -3.028292 -0.454903 -0.473742 14 6 0 -0.802950 -2.518208 -0.931483 15 6 0 0.476644 -1.387773 0.874403 16 6 0 -3.962203 -0.885161 0.468918 17 6 0 -3.505776 -0.253432 -1.770219 18 6 0 2.647597 -0.971244 1.061111 19 6 0 -5.297949 -1.106786 0.179788 20 6 0 -4.837872 -0.462844 -2.111777 21 6 0 -3.127329 2.640819 1.370066 22 6 0 2.399824 -1.308880 2.368514 23 6 0 -5.713310 -0.886412 -1.124668 24 6 0 3.942187 -0.567593 0.494665 25 6 0 -2.675489 3.740224 -0.346851 26 6 0 5.121655 -0.596214 1.253070 27 6 0 4.007524 -0.140543 -0.839243 28 6 0 6.330163 -0.206316 0.701543 29 6 0 5.211321 0.250998 -1.402089 30 6 0 6.381957 0.221168 -0.632883 31 6 0 7.627009 0.623738 -1.206322 32 1 0 -1.531047 -2.011382 1.027997 33 1 0 -0.364652 1.030347 1.166943 34 1 0 -1.837349 0.404593 1.946585 35 1 0 -0.144513 -2.104990 -1.696916 36 1 0 -1.793005 -2.678390 -1.366016 37 1 0 -0.405651 -3.485404 -0.612980 38 1 0 -1.054401 1.230703 -1.320779 39 1 0 -2.797413 0.069822 -2.524671 40 1 0 -5.986399 -1.439256 0.947435 41 1 0 -5.196570 -0.303479 -3.122330 42 1 0 -3.541954 2.262195 2.294058 43 1 0 3.082642 -1.341155 3.205488 44 1 0 -2.695510 4.502727 -1.113409 45 1 0 5.102685 -0.932140 2.284589 46 1 0 3.095803 -0.119796 -1.425639 47 1 0 7.237130 -0.233064 1.295984 48 1 0 5.251750 0.581442 -2.434607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432689 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602971 4.267238 6.291519 0.000000 5 N 5.065178 3.602264 6.180963 2.932817 0.000000 6 N 2.560107 5.329188 8.708534 3.119293 4.802148 7 N 5.923268 4.725791 6.524352 2.776118 1.349363 8 N 7.145698 4.944596 6.338851 4.780482 2.188135 9 N 9.346870 12.839055 15.775449 9.535091 11.078601 10 C 3.854561 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361547 2.389613 3.834598 12 C 3.662790 2.956697 6.379164 2.404758 1.447742 13 C 5.009925 2.369910 4.134969 2.417234 2.905932 14 C 3.915647 4.094629 6.378364 2.813353 5.019602 15 C 1.747746 4.142758 7.829398 3.017736 4.299698 16 C 5.223076 1.351011 3.588678 3.734103 3.459969 17 C 6.249390 3.613731 3.609994 2.744526 3.654439 18 C 2.535796 6.250710 9.964927 4.387512 5.647973 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394564 4.108449 2.353276 4.133119 4.651443 21 C 5.946727 3.789750 6.065035 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128641 5.859906 23 C 7.488705 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628511 11.122758 5.182867 6.602897 25 C 7.064461 5.350637 6.575791 4.015615 2.087523 26 C 4.701110 8.714802 12.425156 6.547433 7.725038 27 C 4.970868 8.057655 11.064626 4.904976 6.688739 28 C 6.075239 9.989722 13.528781 7.469774 8.744366 29 C 6.288259 9.419967 12.285291 6.074837 7.840301 30 C 6.762081 10.311590 13.470134 7.270889 8.800166 31 C 8.186765 11.701647 14.729311 8.496078 10.037621 32 H 2.769122 2.337695 6.065932 3.302334 4.099990 33 H 3.271480 3.889744 7.435386 2.588336 2.072548 34 H 3.395956 2.303299 6.348267 3.352708 2.058610 35 H 4.378562 4.951430 6.934981 2.524532 5.185749 36 H 4.785595 3.907397 5.443364 3.099034 5.164638 37 H 3.825283 4.602799 7.062300 3.843017 5.932343 38 H 5.198631 4.597103 6.384809 0.976462 2.440519 39 H 6.457125 4.490757 4.496051 2.322141 3.853691 40 H 6.932520 2.570383 2.607621 5.836781 5.200678 41 H 8.350055 5.192312 2.596309 4.753919 5.448807 42 H 5.850996 3.412640 6.090067 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172399 6.682435 44 H 7.999611 6.352461 7.067396 4.610143 3.128699 45 H 4.432395 8.685991 12.661086 7.041739 7.965100 46 H 4.899609 7.440457 10.142795 3.980773 6.039653 47 H 6.775535 10.845991 14.521420 8.507400 9.647233 48 H 7.111891 9.899981 12.406591 6.233144 8.151485 6 7 8 9 10 6 N 0.000000 7 N 5.084494 0.000000 8 N 6.954640 2.253119 0.000000 9 N 7.606857 10.686755 12.684480 0.000000 10 C 3.225036 2.970195 4.486083 10.372380 0.000000 11 C 2.493217 4.448517 5.927834 10.042246 1.560042 12 C 3.574475 2.424895 3.605097 10.418687 1.545763 13 C 4.665266 3.410802 4.381637 11.814017 1.533405 14 C 3.019235 5.375892 7.007239 10.087758 2.549315 15 C 1.297799 4.884257 6.486094 8.865858 2.552794 16 C 5.516053 4.292820 4.648318 12.914398 2.574927 17 C 5.491360 3.696592 4.702694 12.206107 2.546351 18 C 1.376179 5.981971 7.749319 6.861572 4.432241 19 C 6.845836 5.213172 5.191364 14.210632 3.864400 20 C 6.826386 4.720846 5.237975 13.559318 3.841439 21 C 6.047881 2.196903 1.322916 12.271411 3.592774 22 C 2.313636 6.461969 7.933937 7.770537 4.805824 23 C 7.388276 5.367055 5.445436 14.481176 4.329588 24 C 2.452006 6.698581 8.599553 5.392198 5.541377 25 C 6.393907 1.322884 1.352374 11.729515 4.116151 26 C 3.740931 7.871604 9.663113 4.830547 6.827418 27 C 2.827276 6.511875 8.592439 4.832112 5.603595 28 C 4.874850 8.731721 10.591244 3.508915 7.926340 29 C 4.211899 7.523564 9.620476 3.510231 6.895664 30 C 5.068024 8.580264 10.575980 2.591131 7.960830 31 C 6.462643 9.712683 11.714566 1.162478 9.278407 32 H 3.327777 4.960947 6.080585 10.932836 2.142672 33 H 2.957495 2.728610 4.163990 9.442304 2.158853 34 H 4.052675 3.300425 3.916868 11.098516 2.193349 35 H 2.786652 5.283345 7.156327 9.301391 2.825794 36 H 4.056754 5.498582 6.956653 11.050973 2.763862 37 H 3.253745 6.380985 7.967313 10.131024 3.498647 38 H 3.779304 1.924602 4.053503 9.705111 1.932045 39 H 5.262971 3.549462 4.946786 11.503286 2.706995 40 H 7.578349 6.047556 5.742867 15.050568 4.727331 41 H 7.568410 5.299459 5.827956 13.969144 4.711577 42 H 6.398502 3.226009 2.151714 12.878582 4.001155 43 H 3.357428 7.319030 8.674770 7.741889 5.824666 44 H 7.098059 2.102355 2.148974 11.892218 4.950475 45 H 4.104277 8.276910 9.910883 5.632043 7.117919 46 H 2.445614 5.775905 7.936424 5.652445 4.823311 47 H 5.841742 9.677754 11.461598 3.490392 8.904968 48 H 4.841546 7.667747 9.824689 3.492912 7.224347 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485576 17 C 3.566685 3.637832 1.396221 3.624632 4.913290 18 C 3.671561 4.440609 5.902381 4.274319 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823003 20 C 4.740654 4.802543 2.440861 4.679553 6.165780 21 C 4.893964 2.531337 3.604571 6.108635 5.428061 22 C 3.911239 4.570748 6.186449 4.755020 2.436641 23 C 5.068375 5.084474 2.796288 5.178004 6.524046 24 C 4.936318 5.562477 7.038330 5.324952 3.581464 25 C 5.633627 3.474077 4.211848 6.558672 6.141967 26 C 6.165912 6.696819 8.332076 6.600552 4.727165 27 C 5.215392 5.817172 7.052313 5.366792 4.118164 28 C 7.356752 7.825351 9.435241 7.674172 5.974061 29 C 6.577242 7.084418 8.321740 6.637878 5.503195 30 C 7.538503 7.999548 9.435846 7.695209 6.303438 31 C 8.912710 9.321905 10.734784 9.000642 7.713839 32 H 1.094529 2.815320 2.630511 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831089 4.230369 3.117165 35 H 2.163891 4.179221 3.540498 1.090952 2.740788 36 H 2.170751 4.235654 2.695548 1.093017 3.440418 37 H 2.163321 4.699202 4.010184 1.093050 2.718605 38 H 3.219252 2.407960 2.730382 3.777448 3.744240 39 H 3.755429 3.871274 2.129542 3.635111 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463661 41 H 5.624586 5.710980 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912440 6.384239 5.611311 43 H 4.945783 5.447449 7.187885 5.796361 3.496764 44 H 6.481318 4.457013 5.009792 7.273817 6.979394 45 H 6.352765 6.870000 8.599357 6.909070 4.857621 46 H 4.561170 5.220450 6.206686 4.604004 3.709171 47 H 8.296813 8.726564 10.419215 8.650224 6.871336 48 H 7.040634 7.519278 8.571937 6.966104 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384533 2.782557 7.995423 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287342 6.818520 4.491424 4.968089 22 C 6.653074 7.288292 1.372840 8.005440 8.554124 23 C 2.367677 2.385500 8.642314 1.386613 1.385708 24 C 7.910808 7.791055 1.469612 9.261208 9.159364 25 C 4.869836 4.320260 7.246760 5.536077 5.045458 26 C 9.122218 9.148243 2.509674 10.487172 10.513428 27 C 8.110628 7.571601 2.480084 9.410838 8.942273 28 C 10.317351 10.141870 3.778319 11.674590 11.519791 29 C 9.431069 8.739437 3.759510 10.714041 10.099481 30 C 10.461337 9.964239 4.270470 11.783213 11.337529 31 C 11.806483 11.181516 5.699102 13.113754 12.544870 32 H 2.737053 3.849669 4.306280 3.965766 4.815729 33 H 4.135068 4.487947 3.618178 5.466190 5.743633 34 H 2.891707 4.126897 4.774069 4.169123 5.121122 35 H 4.555609 3.838193 4.085092 5.574615 4.989627 36 H 3.359773 2.996228 5.340809 4.140541 3.838752 37 H 4.536610 4.625540 4.294870 5.497353 5.570175 38 H 4.016865 2.900671 4.922069 5.071809 4.220003 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662457 4.779962 7.091249 4.347837 5.340096 43 H 7.571431 8.327547 2.219110 8.913141 9.580150 44 H 5.756528 4.869187 7.952464 6.317569 5.499395 45 H 9.245056 9.539797 2.743335 10.612911 10.879474 46 H 7.347828 6.611917 2.666417 8.602710 7.970676 47 H 11.248748 11.171931 4.654449 12.614971 12.548758 48 H 9.771300 8.822284 4.627364 10.999151 10.148656 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 5.035112 8.843289 0.000000 24 C 7.812700 2.537656 9.795535 0.000000 25 C 2.088218 7.656727 5.589197 7.940974 0.000000 26 C 8.862156 3.026627 11.096591 1.402549 9.064210 27 C 7.970141 3.773515 9.753584 1.402124 7.743737 28 C 9.899356 4.409308 12.200116 2.423994 9.888178 29 C 9.106545 4.955318 10.987185 2.424555 8.688498 30 C 10.014641 5.216015 12.155825 2.801069 9.721260 31 C 11.241093 6.621021 13.425771 4.229721 10.797807 32 H 4.930324 4.212155 4.836409 5.685531 6.023365 33 H 3.204257 3.815506 6.126467 4.642653 3.869751 34 H 2.645208 4.589951 5.111004 6.037902 4.133856 35 H 6.389544 4.861602 5.729215 4.885461 6.511148 36 H 6.128666 5.779455 4.317201 6.388272 6.558665 37 H 6.990752 4.636514 5.931934 5.352027 7.578437 38 H 3.677785 5.656150 5.121139 5.612093 3.142318 39 H 4.678445 7.270169 3.372959 7.412482 4.269616 40 H 4.999991 8.506775 2.161903 9.977055 6.282064 41 H 5.756064 9.426845 2.144175 9.832053 5.514587 42 H 1.081217 6.932737 5.129932 8.201089 3.147973 43 H 7.601883 1.080651 9.814571 2.947165 8.461418 44 H 3.133818 8.477086 6.176574 8.506060 1.081398 45 H 9.018621 2.730281 11.340674 2.164135 9.447511 46 H 7.359642 4.036571 8.847529 2.145799 7.026475 47 H 10.755775 5.070229 13.190919 3.407444 10.804904 48 H 9.430033 5.897183 11.140156 3.408207 8.785086 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136970 8.072388 7.515531 8.387994 33 H 5.722996 4.950928 6.823963 6.188601 7.029287 34 H 7.064724 6.497735 8.284419 7.805188 8.616513 35 H 6.221845 4.672694 7.160935 5.858546 7.009850 36 H 7.681641 6.353290 8.739096 7.592312 8.704880 37 H 6.510044 5.542148 7.606022 6.792184 7.733738 38 H 6.935849 5.266429 7.790160 6.342374 7.536033 39 H 8.799237 7.013707 9.684903 8.089056 9.373506 40 H 11.144192 10.235105 12.380561 11.565732 12.578977 41 H 11.211404 9.484428 12.144834 10.563657 11.854741 42 H 9.182172 8.519703 10.299919 9.712169 10.545936 43 H 2.919666 4.319343 4.254878 5.319398 5.297115 44 H 9.628473 8.158786 10.340788 8.982122 10.048038 45 H 1.085005 3.403576 2.130623 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346517 3.260660 0.000000 34 H 9.978122 2.602798 1.779958 0.000000 35 H 8.251254 3.058822 4.252116 4.736962 0.000000 36 H 9.983297 2.498964 4.712834 4.525492 1.776459 37 H 9.042163 2.476301 4.854052 4.871675 1.774444 38 H 8.703355 4.031756 2.589335 3.459933 3.477963 39 H 10.522045 4.307730 4.524262 4.585403 3.528861 40 H 13.936265 4.492658 6.144198 4.648946 6.446971 41 H 12.999038 5.794670 6.597301 6.122061 5.549822 42 H 11.818753 4.889796 3.589301 2.545014 6.822227 43 H 6.631451 5.145561 4.654409 5.370175 5.918745 44 H 11.027673 6.955229 4.763436 5.186011 7.107038 45 H 4.580330 6.837411 5.915426 7.075676 6.690370 46 H 4.597039 5.568319 4.474266 5.998573 3.809756 47 H 2.673509 8.950708 7.707136 9.120092 8.182311 48 H 2.674384 8.044794 6.687051 8.335554 6.072953 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147059 4.691984 2.415593 0.000000 40 H 4.946925 6.145435 6.049635 4.949997 0.000000 41 H 4.506561 6.274901 4.770415 2.500500 4.298466 42 H 6.392522 7.163949 4.507653 5.346119 4.635671 43 H 6.816068 5.598811 6.649561 8.330703 9.346439 44 H 7.242014 8.324910 3.666385 4.653245 7.098183 45 H 7.995427 6.727320 7.455621 9.302927 11.180919 46 H 5.518189 4.924217 4.365666 5.997818 9.479391 47 H 9.726726 8.522556 8.817004 10.741564 13.283001 48 H 7.835622 7.201649 6.436590 8.065909 11.908712 41 42 43 44 45 41 H 0.000000 42 H 6.217531 0.000000 43 H 10.472029 7.596058 0.000000 44 H 5.778467 4.165007 9.283903 0.000000 45 H 11.649233 9.215945 2.257416 10.094356 0.000000 46 H 8.466165 7.973069 4.789491 7.416502 4.295727 47 H 13.195581 11.109056 4.704662 11.264556 2.453956 48 H 10.508255 10.124941 6.341300 8.959965 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479603460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3387 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000478 -0.000002382 -0.000001745 2 9 0.000000330 -0.000001860 -0.000000334 3 9 -0.000000179 0.000001121 0.000000348 4 8 -0.000000301 0.000001047 0.000000390 5 7 0.000000196 -0.000000948 0.000002432 6 7 0.000000199 -0.000000182 -0.000001277 7 7 -0.000000093 0.000000334 0.000003168 8 7 0.000000148 -0.000000604 0.000004354 9 7 -0.000000323 0.000001973 -0.000000596 10 6 0.000000115 0.000000058 0.000000322 11 6 0.000000125 -0.000000365 -0.000001254 12 6 0.000000118 -0.000000993 0.000001165 13 6 -0.000000053 0.000000362 0.000000026 14 6 -0.000000067 0.000000831 -0.000002301 15 6 0.000000127 -0.000000923 -0.000001257 16 6 0.000000053 -0.000000694 0.000000137 17 6 -0.000000394 0.000001581 0.000000416 18 6 0.000000186 -0.000000847 -0.000001286 19 6 0.000000102 -0.000000391 0.000000040 20 6 -0.000000373 0.000001858 0.000000597 21 6 0.000000100 -0.000001492 0.000003172 22 6 0.000000583 -0.000002381 -0.000001696 23 6 -0.000000190 0.000000909 0.000000141 24 6 0.000000089 -0.000000330 -0.000001215 25 6 -0.000000491 0.000000086 0.000004343 26 6 0.000000232 -0.000001081 -0.000001430 27 6 -0.000000173 0.000000947 -0.000000831 28 6 0.000000129 -0.000000530 -0.000001051 29 6 -0.000000442 0.000001533 -0.000000713 30 6 -0.000000165 0.000000865 -0.000000908 31 6 -0.000000110 0.000001470 -0.000000812 32 1 0.000000292 -0.000001083 -0.000001629 33 1 0.000000154 -0.000001168 0.000001180 34 1 0.000000363 -0.000002004 0.000000806 35 1 -0.000000228 0.000001647 -0.000001957 36 1 -0.000000151 0.000001268 -0.000002192 37 1 0.000000001 0.000000581 -0.000003245 38 1 -0.000000292 0.000001298 0.000001490 39 1 -0.000000427 0.000002342 0.000000699 40 1 0.000000222 -0.000001182 -0.000000194 41 1 -0.000000578 0.000002839 0.000000763 42 1 0.000000314 -0.000002404 0.000003019 43 1 0.000000656 -0.000003066 -0.000001833 44 1 -0.000000355 0.000000943 0.000005007 45 1 0.000000466 -0.000002053 -0.000001805 46 1 -0.000000218 0.000001490 -0.000000602 47 1 0.000000288 -0.000000996 -0.000001489 48 1 -0.000000463 0.000002576 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001364 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 0.000000047 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -1.05D-11 DEPred=-2.51D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 3.12D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00094 0.00261 0.00297 0.00361 0.00542 Eigenvalues --- 0.00660 0.00986 0.01272 0.01441 0.01511 Eigenvalues --- 0.01805 0.01885 0.01975 0.02062 0.02074 Eigenvalues --- 0.02135 0.02142 0.02169 0.02174 0.02182 Eigenvalues --- 0.02185 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02293 0.02468 Eigenvalues --- 0.02504 0.02521 0.02899 0.03072 0.03902 Eigenvalues --- 0.04825 0.04934 0.05525 0.05618 0.05696 Eigenvalues --- 0.05773 0.05846 0.06497 0.06653 0.06794 Eigenvalues --- 0.07259 0.08094 0.08560 0.09331 0.12629 Eigenvalues --- 0.14489 0.15296 0.15554 0.15958 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16033 0.16100 0.16209 0.16842 0.17208 Eigenvalues --- 0.17965 0.18952 0.19883 0.22031 0.22196 Eigenvalues --- 0.22746 0.22890 0.23358 0.23929 0.24232 Eigenvalues --- 0.24335 0.24658 0.24808 0.24928 0.25011 Eigenvalues --- 0.25048 0.25633 0.25861 0.26420 0.27369 Eigenvalues --- 0.27744 0.28612 0.29229 0.30362 0.30704 Eigenvalues --- 0.32015 0.32998 0.34031 0.34458 0.34491 Eigenvalues --- 0.34513 0.34596 0.34814 0.35081 0.35356 Eigenvalues --- 0.35403 0.35419 0.35437 0.35511 0.35534 Eigenvalues --- 0.35567 0.35645 0.35758 0.35909 0.36015 Eigenvalues --- 0.36518 0.41177 0.41751 0.42465 0.42805 Eigenvalues --- 0.42944 0.44582 0.45103 0.45656 0.46427 Eigenvalues --- 0.46744 0.47073 0.47609 0.47655 0.47825 Eigenvalues --- 0.48757 0.49064 0.49521 0.50448 0.52254 Eigenvalues --- 0.53430 0.54513 0.56210 0.57046 0.61931 Eigenvalues --- 0.64062 0.66281 1.26542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.71087334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.35099618D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 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0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13584 D87 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04977 -0.00000 0.00000 -0.00004 -0.00004 -3.04981 D90 0.09236 -0.00000 0.00000 -0.00004 -0.00004 0.09233 D91 0.09606 -0.00000 0.00000 -0.00004 -0.00004 0.09602 D92 -3.04499 -0.00000 0.00000 -0.00004 -0.00004 -3.04503 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00279 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.082641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747952 -1.706964 2.571192 2 9 0 -3.564557 -1.105287 1.741185 3 9 0 -7.000154 -1.093500 -1.430039 4 8 0 -0.861774 0.275453 -1.258456 5 7 0 -2.122270 2.034145 0.721333 6 7 0 1.547165 -1.025380 0.236488 7 7 0 -1.818804 2.733207 -0.392221 8 7 0 -3.501100 3.733191 0.724228 9 7 0 8.640316 0.951499 -1.672293 10 6 0 -1.551564 -0.214017 -0.138232 11 6 0 -0.886403 -1.566822 0.263274 12 6 0 -1.423435 0.801861 1.019766 13 6 0 -3.028295 -0.454905 -0.473742 14 6 0 -0.802953 -2.518212 -0.931499 15 6 0 0.476641 -1.387786 0.874392 16 6 0 -3.962203 -0.885159 0.468923 17 6 0 -3.505785 -0.253431 -1.770216 18 6 0 2.647593 -0.971254 1.061107 19 6 0 -5.297952 -1.106778 0.179799 20 6 0 -4.837883 -0.462837 -2.111768 21 6 0 -3.127303 2.640824 1.370073 22 6 0 2.399820 -1.308903 2.368506 23 6 0 -5.713319 -0.886402 -1.124655 24 6 0 3.942183 -0.567594 0.494666 25 6 0 -2.675472 3.740225 -0.346848 26 6 0 5.121643 -0.596174 1.253086 27 6 0 4.007528 -0.140577 -0.839253 28 6 0 6.330150 -0.206269 0.701563 29 6 0 5.211325 0.250970 -1.402094 30 6 0 6.381953 0.221181 -0.632874 31 6 0 7.627004 0.623758 -1.206308 32 1 0 -1.531051 -2.011394 1.027983 33 1 0 -0.364641 1.030335 1.166931 34 1 0 -1.837338 0.404586 1.946580 35 1 0 -0.144514 -2.104993 -1.696930 36 1 0 -1.793008 -2.678389 -1.366035 37 1 0 -0.405657 -3.485411 -0.613001 38 1 0 -1.054404 1.230695 -1.320788 39 1 0 -2.797423 0.069820 -2.524671 40 1 0 -5.986400 -1.439246 0.947449 41 1 0 -5.196585 -0.303470 -3.122319 42 1 0 -3.541922 2.262204 2.294070 43 1 0 3.082637 -1.341188 3.205480 44 1 0 -2.695493 4.502727 -1.113407 45 1 0 5.102667 -0.932069 2.284614 46 1 0 3.095814 -0.119860 -1.425659 47 1 0 7.237111 -0.232984 1.296016 48 1 0 5.251760 0.581389 -2.434621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432681 0.000000 3 F 8.741816 4.675482 0.000000 4 O 4.602978 4.267239 6.291517 0.000000 5 N 5.065180 3.602266 6.180964 2.932817 0.000000 6 N 2.560107 5.329184 8.708537 3.119296 4.802137 7 N 5.923273 4.725792 6.524349 2.776117 1.349363 8 N 7.145698 4.944603 6.338864 4.780484 2.188136 9 N 9.346871 12.839047 15.775456 9.535093 11.078575 10 C 3.854562 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093500 6.361548 2.389613 3.834599 12 C 3.662792 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905934 14 C 3.915645 4.094637 6.378373 2.813348 5.019602 15 C 1.747746 4.142755 7.829398 3.017741 4.299695 16 C 5.223070 1.351011 3.588678 3.734103 3.459971 17 C 6.249389 3.613732 3.609994 2.744524 3.654440 18 C 2.535796 6.250702 9.964927 4.387517 5.647961 19 C 6.529314 2.332935 2.342915 4.864033 4.499289 20 C 7.394561 4.108449 2.353275 4.133117 4.651444 21 C 5.946726 3.789758 6.065046 4.199615 1.341273 22 C 1.711199 6.000732 10.140752 5.128649 5.859902 23 C 7.488700 3.588611 1.338691 4.990521 4.983261 24 C 3.976586 7.628503 11.122760 5.182872 6.602879 25 C 7.064464 5.350640 6.575795 4.015616 2.087523 26 C 4.701110 8.714786 12.425154 6.547431 7.724999 27 C 4.970869 8.057654 11.064635 4.904988 6.688742 28 C 6.075239 9.989708 13.528781 7.469772 8.744327 29 C 6.288260 9.419965 12.285300 6.074846 7.840298 30 C 6.762082 10.311582 13.470139 7.270892 8.800143 31 C 8.186766 11.701639 14.729317 8.496081 10.037597 32 H 2.769120 2.337698 6.065929 3.302333 4.099994 33 H 3.271486 3.889744 7.435386 2.588337 2.072547 34 H 3.395955 2.303300 6.348267 3.352709 2.058610 35 H 4.378560 4.951438 6.934994 2.524528 5.185747 36 H 4.785594 3.907410 5.443375 3.099025 5.164639 37 H 3.825281 4.602806 7.062307 3.843014 5.932344 38 H 5.198638 4.597104 6.384807 0.976462 2.440519 39 H 6.457126 4.490757 4.496051 2.322138 3.853693 40 H 6.932511 2.570383 2.607621 5.836780 5.200679 41 H 8.350053 5.192312 2.596309 4.753917 5.448809 42 H 5.850992 3.412651 6.090082 4.873481 2.130944 43 H 2.446807 6.810652 11.100093 6.172409 6.682433 44 H 7.999616 6.352464 7.067398 4.610142 3.128699 45 H 4.432395 8.685970 12.661081 7.041733 7.965048 46 H 4.899610 7.440464 10.142808 3.980795 6.039678 47 H 6.775535 10.845972 14.521417 8.507395 9.647183 48 H 7.111892 9.899983 12.406604 6.233158 8.151495 6 7 8 9 10 6 N 0.000000 7 N 5.084486 0.000000 8 N 6.954629 2.253119 0.000000 9 N 7.606857 10.686733 12.684443 0.000000 10 C 3.225034 2.970194 4.486087 10.372376 0.000000 11 C 2.493217 4.448516 5.927838 10.042247 1.560042 12 C 3.574464 2.424895 3.605098 10.418668 1.545763 13 C 4.665266 3.410802 4.381646 11.814016 1.533405 14 C 3.019238 5.375888 7.007244 10.087765 2.549315 15 C 1.297799 4.884256 6.486091 8.865858 2.552794 16 C 5.516052 4.292819 4.648328 12.914395 2.574928 17 C 5.491363 3.696590 4.702705 12.206113 2.546351 18 C 1.376179 5.981964 7.749304 6.861573 4.432239 19 C 6.845836 5.213171 5.191375 14.210632 3.864400 20 C 6.826390 4.720845 5.237987 13.559326 3.841438 21 C 6.047869 2.196903 1.322916 12.271376 3.592778 22 C 2.313636 6.461970 7.933928 7.770538 4.805825 23 C 7.388278 5.367054 5.445449 14.481181 4.329588 24 C 2.452006 6.698568 8.599529 5.392199 5.541374 25 C 6.393898 1.322884 1.352374 11.729486 4.116153 26 C 3.740933 7.871570 9.663062 4.830548 6.827408 27 C 2.827274 6.511883 8.592441 4.832112 5.603599 28 C 4.874851 8.731685 10.591191 3.508915 7.926331 29 C 4.211898 7.523567 9.620470 3.510232 6.895667 30 C 5.068025 8.580245 10.575947 2.591131 7.960826 31 C 6.462643 9.712662 11.714531 1.162478 9.278403 32 H 3.327777 4.960948 6.080593 10.932837 2.142672 33 H 2.957480 2.728611 4.163987 9.442280 2.158853 34 H 4.052663 3.300425 3.916869 11.098494 2.193349 35 H 2.786655 5.283340 7.156330 9.301397 2.825795 36 H 4.056757 5.498577 6.956661 11.050979 2.763861 37 H 3.253752 6.380982 7.967318 10.131036 3.498647 38 H 3.779304 1.924601 4.053504 9.705107 1.932045 39 H 5.262975 3.549460 4.946796 11.503295 2.706994 40 H 7.578348 6.047555 5.742878 15.050566 4.727331 41 H 7.568415 5.299457 5.827969 13.969157 4.711577 42 H 6.398489 3.226009 2.151714 12.878544 4.001161 43 H 3.357428 7.319034 8.674763 7.741891 5.824667 44 H 7.098051 2.102355 2.148974 11.892188 4.950476 45 H 4.104281 8.276862 9.910815 5.632043 7.117905 46 H 2.445610 5.775938 7.936453 5.652446 4.823324 47 H 5.841744 9.677708 11.461529 3.490393 8.904955 48 H 4.841544 7.667764 9.824700 3.492912 7.224354 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069027 0.000000 15 C 1.504463 2.902753 3.869407 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822160 4.485574 17 C 3.566685 3.637832 1.396221 3.624635 4.913291 18 C 3.671562 4.440598 5.902380 4.274322 2.218421 19 C 4.436256 4.400037 2.450182 4.840676 5.823002 20 C 4.740654 4.802543 2.440860 4.679558 6.165781 21 C 4.893968 2.531337 3.604579 6.108641 5.428058 22 C 3.911239 4.570744 6.186447 4.755021 2.436640 23 C 5.068376 5.084474 2.796288 5.178012 6.524046 24 C 4.936318 5.562462 7.038329 5.324957 3.581464 25 C 5.633628 3.474077 4.211852 6.558672 6.141965 26 C 6.165914 6.696789 8.332070 6.600567 4.727166 27 C 5.215391 5.817172 7.052319 5.366786 4.118163 28 C 7.356754 7.825321 9.435235 7.674186 5.974062 29 C 6.577241 7.084414 8.321745 6.637874 5.503194 30 C 7.538503 7.999530 9.435846 7.695215 6.303438 31 C 8.912711 9.321886 10.734783 9.000649 7.713839 32 H 1.094529 2.815324 2.630509 2.150944 2.107914 33 H 2.798938 1.093116 3.463062 4.145807 2.576945 34 H 2.761204 1.090013 2.831088 4.230371 3.117160 35 H 2.163891 4.179219 3.540505 1.090952 2.740788 36 H 2.170751 4.235655 2.695553 1.093017 3.440418 37 H 2.163321 4.699202 4.010186 1.093050 2.718606 38 H 3.219251 2.407961 2.730381 3.777443 3.744243 39 H 3.755427 3.871274 2.129542 3.635109 4.939407 40 H 5.147266 5.084136 3.426236 5.618072 6.463659 41 H 5.624586 5.710979 3.426277 5.385980 7.023883 42 H 5.083046 2.871313 3.912451 6.384248 5.611307 43 H 4.945782 5.447447 7.187883 5.796360 3.496763 44 H 6.481319 4.457014 5.009795 7.273815 6.979393 45 H 6.352770 6.869960 8.599346 6.909094 4.857624 46 H 4.561167 5.220467 6.206699 4.603984 3.709169 47 H 8.296816 8.726526 10.419206 8.650244 6.871338 48 H 7.040631 7.519283 8.571946 6.966093 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636829 6.811440 0.000000 19 C 1.384533 2.782557 7.995421 0.000000 20 C 2.757742 1.391041 8.146041 2.424377 0.000000 21 C 3.733857 4.287351 6.818503 4.491434 4.968099 22 C 6.653068 7.288293 1.372840 8.005434 8.554124 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910804 7.791059 1.469612 9.261206 9.159368 25 C 4.869840 4.320264 7.246750 5.536081 5.045463 26 C 9.122208 9.148242 2.509674 10.487164 10.513428 27 C 8.110631 7.571611 2.480084 9.410843 8.942284 28 C 10.317342 10.141870 3.778319 11.674583 11.519792 29 C 9.431072 8.739447 3.759510 10.714045 10.099492 30 C 10.461334 9.964244 4.270470 11.783212 11.337536 31 C 11.806479 11.181522 5.699103 13.113753 12.544878 32 H 2.737052 3.849665 4.306280 3.965764 4.815725 33 H 4.135068 4.487947 3.618164 5.466190 5.743633 34 H 2.891706 4.126897 4.774055 4.169122 5.121121 35 H 4.555619 3.838201 4.085094 5.574627 4.989637 36 H 3.359784 2.996228 5.340812 4.140555 3.838757 37 H 4.536616 4.625541 4.294876 5.497361 5.570178 38 H 4.016865 2.900670 4.922071 5.071808 4.220002 39 H 3.351164 1.084190 6.602260 3.866676 2.148881 40 H 2.152527 3.865917 8.647414 1.083412 3.410466 41 H 3.841755 2.165523 8.915050 3.399936 1.084103 42 H 3.662470 4.779973 7.091230 4.347852 5.340109 43 H 7.571425 8.327548 2.219110 8.913134 9.580149 44 H 5.756531 4.869190 7.952456 6.317572 5.499399 45 H 9.245042 9.539792 2.743336 10.612899 10.879471 46 H 7.347838 6.611933 2.666417 8.602721 7.970692 47 H 11.248735 11.171929 4.654449 12.614961 12.548757 48 H 9.771307 8.822298 4.627364 10.999160 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035123 8.843286 0.000000 24 C 7.812676 2.537657 9.795537 0.000000 25 C 2.088218 7.656724 5.589201 7.940957 0.000000 26 C 8.862107 3.026626 11.096588 1.402549 9.064167 27 C 7.970140 3.773517 9.753592 1.402124 7.743744 28 C 9.899306 4.409307 12.200114 2.423994 9.888134 29 C 9.106538 4.955320 10.987194 2.424555 8.688498 30 C 10.014610 5.216016 12.155829 2.801069 9.721235 31 C 11.241060 6.621022 13.425776 4.229721 10.797779 32 H 4.930332 4.212154 4.836406 5.685531 6.023369 33 H 3.204254 3.815503 6.126467 4.642633 3.869751 34 H 2.645209 4.589943 5.111004 6.037884 4.133856 35 H 6.389547 4.861601 5.729227 4.885466 6.511147 36 H 6.128675 5.779455 4.317212 6.388277 6.558665 37 H 6.990758 4.636515 5.931940 5.352036 7.578437 38 H 3.677786 5.656157 5.121138 5.612093 3.142318 39 H 4.678452 7.270172 3.372959 7.412488 4.269620 40 H 5.000001 8.506767 2.161903 9.977051 6.282067 41 H 5.756073 9.426846 2.144175 9.832060 5.514591 42 H 1.081217 6.932723 5.129947 8.201063 3.147973 43 H 7.601874 1.080651 9.814567 2.947165 8.461418 44 H 3.133818 8.477086 6.176577 8.506045 1.081398 45 H 9.018556 2.730279 11.340667 2.164135 9.447453 46 H 7.359666 4.036573 8.847542 2.145799 7.026508 47 H 10.755712 5.070228 13.190914 3.407444 10.804845 48 H 9.430041 5.897185 11.140169 3.408207 8.785103 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805281 6.136968 8.072391 7.515530 8.387995 33 H 5.722959 4.950926 6.823927 6.188594 7.029264 34 H 7.064691 6.497732 8.284387 7.805182 8.616493 35 H 6.221860 4.672686 7.160949 5.858541 7.009855 36 H 7.681654 6.353283 8.739109 7.592307 8.704885 37 H 6.510070 5.542139 7.606046 6.792179 7.733749 38 H 6.935836 5.266442 7.790148 6.342383 7.536030 39 H 8.799239 7.013720 9.684906 8.089069 9.373513 40 H 11.144182 10.235108 12.380553 11.565735 12.578974 41 H 11.211408 9.484441 12.144840 10.563672 11.854751 42 H 9.182120 8.519698 10.299866 9.712158 10.545903 43 H 2.919664 4.319346 4.254877 5.319401 5.297116 44 H 9.628432 8.158795 10.340744 8.982124 10.048014 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346494 3.260664 0.000000 34 H 9.978101 2.602804 1.779958 0.000000 35 H 8.251260 3.058822 4.252109 4.736961 0.000000 36 H 9.983302 2.498965 4.712832 4.525496 1.776459 37 H 9.042175 2.476301 4.854050 4.871677 1.774445 38 H 8.703351 4.031756 2.589337 3.459933 3.477958 39 H 10.522054 4.307725 4.524262 4.585403 3.528866 40 H 13.936263 4.492658 6.144198 4.648945 6.446983 41 H 12.999049 5.794666 6.597301 6.122060 5.549832 42 H 11.818717 4.889807 3.589298 2.545015 6.822233 43 H 6.631453 5.145559 4.654409 5.370168 5.918743 44 H 11.027646 6.955232 4.763436 5.186011 7.107036 45 H 4.580330 6.837417 5.915378 7.075633 6.690392 46 H 4.597039 5.568315 4.474284 5.998585 3.809733 47 H 2.673509 8.950711 7.707092 9.120052 8.182330 48 H 2.674384 8.044791 6.687054 8.335556 6.072940 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978507 4.812846 0.000000 39 H 3.147053 4.691982 2.415591 0.000000 40 H 4.946941 6.145444 6.049634 4.949997 0.000000 41 H 4.506563 6.274904 4.770413 2.500501 4.298466 42 H 6.392536 7.163958 4.507655 5.346128 4.635686 43 H 6.816067 5.598811 6.649571 8.330707 9.346430 44 H 7.242011 8.324909 3.666385 4.653249 7.098185 45 H 7.995449 6.727359 7.455601 9.302926 11.180905 46 H 5.518171 4.924190 4.365696 5.997837 9.479400 47 H 9.726745 8.522589 8.816985 10.741565 13.282989 48 H 7.835610 7.201634 6.436608 8.065926 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217544 0.000000 43 H 10.472030 7.596044 0.000000 44 H 5.778470 4.165007 9.283906 0.000000 45 H 11.649234 9.215877 2.257409 10.094298 0.000000 46 H 8.466182 7.973089 4.789495 7.416539 4.295727 47 H 13.195584 11.108988 4.704660 11.264497 2.453955 48 H 10.508273 10.124944 6.341304 8.959985 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758288 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479948986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3045 1654. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000002607 -0.000001720 2 9 0.000000392 -0.000001858 -0.000000382 3 9 -0.000000276 0.000001103 0.000000298 4 8 -0.000000109 0.000001190 0.000000520 5 7 -0.000000329 -0.000000648 0.000002747 6 7 0.000000046 -0.000000172 -0.000001258 7 7 0.000000044 0.000000263 0.000002873 8 7 -0.000000131 -0.000001205 0.000004624 9 7 -0.000000349 0.000001940 -0.000000593 10 6 -0.000000138 0.000000058 0.000000105 11 6 0.000000079 -0.000000361 -0.000001258 12 6 0.000000223 -0.000001147 0.000001079 13 6 -0.000000202 0.000000293 0.000000246 14 6 -0.000000085 0.000000853 -0.000002272 15 6 0.000000320 -0.000000747 -0.000001311 16 6 0.000000082 -0.000000591 -0.000000190 17 6 -0.000000196 0.000001582 0.000000646 18 6 0.000000062 -0.000001110 -0.000001530 19 6 0.000000219 -0.000000390 0.000000059 20 6 -0.000000420 0.000001873 0.000000491 21 6 0.000000202 -0.000001450 0.000003277 22 6 0.000000456 -0.000002126 -0.000001466 23 6 -0.000000174 0.000000844 0.000000374 24 6 0.000000213 -0.000000346 -0.000001173 25 6 -0.000000122 0.000000341 0.000004238 26 6 0.000000398 -0.000001027 -0.000001410 27 6 -0.000000162 0.000000996 -0.000000926 28 6 0.000000141 -0.000000443 -0.000001429 29 6 -0.000000086 0.000001582 -0.000000568 30 6 -0.000000061 0.000000855 -0.000000920 31 6 -0.000000498 0.000001374 -0.000000620 32 1 0.000000296 -0.000001078 -0.000001598 33 1 0.000000207 -0.000001173 0.000001177 34 1 0.000000344 -0.000001986 0.000000800 35 1 -0.000000250 0.000001627 -0.000001933 36 1 -0.000000121 0.000001268 -0.000002185 37 1 0.000000001 0.000000574 -0.000003243 38 1 -0.000000299 0.000001256 0.000001500 39 1 -0.000000487 0.000002347 0.000000679 40 1 0.000000227 -0.000001179 -0.000000230 41 1 -0.000000595 0.000002848 0.000000713 42 1 0.000000412 -0.000002322 0.000002787 43 1 0.000000666 -0.000003041 -0.000001784 44 1 -0.000000364 0.000000991 0.000004964 45 1 0.000000452 -0.000002078 -0.000001789 46 1 -0.000000280 0.000001501 -0.000000603 47 1 0.000000219 -0.000001036 -0.000001502 48 1 -0.000000505 0.000002557 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000058 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= -1.09D-11 DEPred=-7.08D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.71D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00096 0.00234 0.00278 0.00368 0.00552 Eigenvalues --- 0.00654 0.00988 0.01284 0.01427 0.01511 Eigenvalues --- 0.01804 0.01882 0.01974 0.02061 0.02073 Eigenvalues --- 0.02136 0.02143 0.02166 0.02174 0.02184 Eigenvalues --- 0.02185 0.02206 0.02211 0.02219 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02295 0.02467 Eigenvalues --- 0.02518 0.02530 0.02897 0.03060 0.03904 Eigenvalues --- 0.04870 0.04936 0.05526 0.05618 0.05700 Eigenvalues --- 0.05784 0.05863 0.06465 0.06664 0.06809 Eigenvalues --- 0.07266 0.08105 0.08553 0.09321 0.12638 Eigenvalues --- 0.14455 0.15386 0.15589 0.15958 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16035 0.16102 0.16219 0.16843 0.17260 Eigenvalues --- 0.17874 0.18945 0.20031 0.22027 0.22216 Eigenvalues --- 0.22769 0.22919 0.23363 0.23902 0.24219 Eigenvalues --- 0.24368 0.24667 0.24847 0.24944 0.25015 Eigenvalues --- 0.25077 0.25602 0.25865 0.26441 0.27411 Eigenvalues --- 0.27813 0.28690 0.29282 0.30320 0.30903 Eigenvalues --- 0.32059 0.33043 0.34014 0.34458 0.34500 Eigenvalues --- 0.34514 0.34598 0.34809 0.35098 0.35346 Eigenvalues --- 0.35401 0.35413 0.35438 0.35517 0.35541 Eigenvalues --- 0.35559 0.35636 0.35781 0.35947 0.36026 Eigenvalues --- 0.36558 0.41159 0.41740 0.42479 0.42711 Eigenvalues --- 0.42940 0.44702 0.45224 0.45680 0.46404 Eigenvalues --- 0.46750 0.47047 0.47621 0.47666 0.47887 Eigenvalues --- 0.48844 0.48928 0.49594 0.50550 0.52439 Eigenvalues --- 0.53442 0.54537 0.56172 0.56972 0.61887 Eigenvalues --- 0.63998 0.66322 1.26660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.84531290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.58691800D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10581 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 -0.00001 -0.00001 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 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-0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91713 -0.00000 0.00000 -0.00001 -0.00001 -0.91714 D31 1.24913 -0.00000 0.00000 -0.00001 -0.00001 1.24912 D32 -2.98516 -0.00000 0.00000 -0.00001 -0.00001 -2.98517 D33 -2.98772 -0.00000 0.00000 -0.00001 -0.00001 -2.98773 D34 -0.82146 -0.00000 0.00000 -0.00001 -0.00001 -0.82147 D35 1.22744 -0.00000 0.00000 -0.00001 -0.00001 1.22743 D36 1.17939 0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93753 -0.00000 0.00000 -0.00001 -0.00001 -2.93754 D38 -0.88863 0.00000 0.00000 -0.00001 -0.00001 -0.88864 D39 1.16919 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 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-0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000037 0.000004 NO Predicted change in Energy=-1.323810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747958 -1.706910 2.571213 2 9 0 -3.564564 -1.105290 1.741179 3 9 0 -7.000136 -1.093531 -1.430074 4 8 0 -0.861767 0.275474 -1.258436 5 7 0 -2.122298 2.034151 0.721344 6 7 0 1.547171 -1.025368 0.236496 7 7 0 -1.818825 2.733221 -0.392203 8 7 0 -3.501158 3.733173 0.724220 9 7 0 8.640332 0.951436 -1.672323 10 6 0 -1.551564 -0.214002 -0.138220 11 6 0 -0.886397 -1.566804 0.263291 12 6 0 -1.423452 0.801875 1.019780 13 6 0 -3.028291 -0.454901 -0.473743 14 6 0 -0.802943 -2.518198 -0.931478 15 6 0 0.476646 -1.387759 0.874407 16 6 0 -3.962203 -0.885164 0.468914 17 6 0 -3.505771 -0.253430 -1.770221 18 6 0 2.647600 -0.971234 1.061113 19 6 0 -5.297947 -1.106795 0.179779 20 6 0 -4.837865 -0.462847 -2.111784 21 6 0 -3.127353 2.640811 1.370068 22 6 0 2.399827 -1.308856 2.368519 23 6 0 -5.713305 -0.886421 -1.124678 24 6 0 3.942192 -0.567592 0.494663 25 6 0 -2.675510 3.740225 -0.346842 26 6 0 5.121663 -0.596227 1.253064 27 6 0 4.007528 -0.140539 -0.839244 28 6 0 6.330172 -0.206338 0.701534 29 6 0 5.211326 0.250993 -1.402092 30 6 0 6.381965 0.221150 -0.632890 31 6 0 7.627018 0.623710 -1.206333 32 1 0 -1.531043 -2.011375 1.028002 33 1 0 -0.364662 1.030359 1.166953 34 1 0 -1.837358 0.404595 1.946591 35 1 0 -0.144508 -2.104978 -1.696912 36 1 0 -1.792998 -2.678384 -1.366012 37 1 0 -0.405640 -3.485393 -0.612976 38 1 0 -1.054404 1.230714 -1.320769 39 1 0 -2.797407 0.069828 -2.524669 40 1 0 -5.986398 -1.439269 0.947423 41 1 0 -5.196559 -0.303483 -3.122338 42 1 0 -3.541981 2.262180 2.294056 43 1 0 3.082643 -1.341125 3.205493 44 1 0 -2.695532 4.502730 -1.113398 45 1 0 5.102693 -0.932158 2.284581 46 1 0 3.095805 -0.119781 -1.425636 47 1 0 7.237141 -0.233097 1.295971 48 1 0 5.251755 0.581441 -2.434610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432691 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602963 4.267238 6.291519 0.000000 5 N 5.065168 3.602261 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708533 3.119294 4.802160 7 N 5.923257 4.725790 6.524354 2.776120 1.349363 8 N 7.145688 4.944588 6.338841 4.780480 2.188135 9 N 9.346870 12.839066 15.775449 9.535098 11.078634 10 C 3.854556 2.894599 5.668279 1.403671 2.473617 11 C 2.831475 3.093498 6.361546 2.389613 3.834598 12 C 3.662781 2.956697 6.379165 2.404757 1.447742 13 C 5.009923 2.369910 4.134969 2.417234 2.905931 14 C 3.915652 4.094626 6.378359 2.813355 5.019602 15 C 1.747746 4.142761 7.829398 3.017733 4.299699 16 C 5.223077 1.351011 3.588678 3.734103 3.459967 17 C 6.249388 3.613731 3.609994 2.744526 3.654438 18 C 2.535796 6.250716 9.964927 4.387510 5.647983 19 C 6.529323 2.332935 2.342915 4.864034 4.499286 20 C 7.394563 4.108449 2.353276 4.133120 4.651442 21 C 5.946718 3.789742 6.065027 4.199611 1.341273 22 C 1.711199 6.000746 10.140757 5.128635 5.859906 23 C 7.488707 3.588611 1.338691 4.990523 4.983259 24 C 3.976586 7.628519 11.122758 5.182869 6.602915 25 C 7.064450 5.350632 6.575787 4.015616 2.087523 26 C 4.701109 8.714812 12.425157 6.547436 7.725062 27 C 4.970868 8.057661 11.064625 4.904979 6.688758 28 C 6.075239 9.989733 13.528782 7.469779 8.744394 29 C 6.288259 9.419975 12.285289 6.074841 7.840324 30 C 6.762081 10.311600 13.470134 7.270895 8.800194 31 C 8.186765 11.701658 14.729311 8.496084 10.037652 32 H 2.769123 2.337696 6.065933 3.302334 4.099988 33 H 3.271469 3.889744 7.435386 2.588334 2.072548 34 H 3.395948 2.303300 6.348269 3.352708 2.058610 35 H 4.378566 4.951428 6.934974 2.524534 5.185750 36 H 4.785599 3.907392 5.443358 3.099038 5.164637 37 H 3.825291 4.602797 7.062296 3.843019 5.932343 38 H 5.198622 4.597102 6.384809 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322141 3.853692 40 H 6.932523 2.570383 2.607621 5.836781 5.200676 41 H 8.350055 5.192312 2.596309 4.753919 5.448807 42 H 5.850988 3.412629 6.090055 4.873474 2.130943 43 H 2.446808 6.810668 11.100100 6.172393 6.682433 44 H 7.999600 6.352458 7.067392 4.610144 3.128699 45 H 4.432394 8.686001 12.661089 7.041742 7.965124 46 H 4.899609 7.440462 10.142792 3.980773 6.039665 47 H 6.775535 10.846003 14.521423 8.507406 9.647265 48 H 7.111891 9.899988 12.406589 6.233149 8.151507 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686788 12.684528 0.000000 10 C 3.225041 2.970196 4.486080 10.372390 0.000000 11 C 2.493216 4.448518 5.927831 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418711 1.545763 13 C 4.665268 3.410803 4.381630 11.814023 1.533404 14 C 3.019229 5.375895 7.007235 10.087748 2.549316 15 C 1.297799 4.884258 6.486095 8.865858 2.552794 16 C 5.516056 4.292820 4.648310 12.914406 2.574927 17 C 5.491359 3.696594 4.702686 12.206109 2.546351 18 C 1.376179 5.981979 7.749333 6.861572 4.432243 19 C 6.845837 5.213173 5.191354 14.210637 3.864399 20 C 6.826385 4.720849 5.237966 13.559318 3.841438 21 C 6.047895 2.196904 1.322915 12.271452 3.592771 22 C 2.313636 6.461966 7.933940 7.770536 4.805823 23 C 7.388275 5.367057 5.445426 14.481178 4.329588 24 C 2.452006 6.698598 8.599577 5.392198 5.541382 25 C 6.393919 1.322884 1.352375 11.729558 4.116150 26 C 3.740931 7.871627 9.663147 4.830547 6.827424 27 C 2.827276 6.511892 8.592463 4.832112 5.603600 28 C 4.874850 8.731748 10.591284 3.508915 7.926349 29 C 4.211900 7.523587 9.620507 3.510231 6.895671 30 C 5.068024 8.580291 10.576019 2.591131 7.960838 31 C 6.462643 9.712714 11.714610 1.162478 9.278416 32 H 3.327776 4.960947 6.080581 10.932835 2.142672 33 H 2.957510 2.728608 4.163991 9.442332 2.158853 34 H 4.052685 3.300425 3.916868 11.098539 2.193349 35 H 2.786647 5.283349 7.156325 9.301380 2.825795 36 H 4.056750 5.498585 6.956647 11.050963 2.763863 37 H 3.253736 6.380987 7.967309 10.131006 3.498647 38 H 3.779309 1.924605 4.053503 9.705127 1.932045 39 H 5.262969 3.549465 4.946781 11.503286 2.706995 40 H 7.578351 6.047557 5.742856 15.050574 4.727331 41 H 7.568407 5.299462 5.827948 13.969142 4.711577 42 H 6.398515 3.226009 2.151714 12.878624 4.001151 43 H 3.357428 7.319024 8.674771 7.741888 5.824664 44 H 7.098071 2.102355 2.148974 11.892262 4.950475 45 H 4.104276 8.276932 9.910918 5.632043 7.117925 46 H 2.445616 5.775915 7.936438 5.652445 4.823314 47 H 5.841741 9.677784 11.461643 3.490392 8.904977 48 H 4.841547 7.667769 9.824719 3.492912 7.224354 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566685 3.637832 1.396221 3.624630 4.913289 18 C 3.671561 4.440618 5.902383 4.274315 2.218421 19 C 4.436254 4.400037 2.450182 4.840662 5.823004 20 C 4.740654 4.802544 2.440860 4.679549 6.165779 21 C 4.893962 2.531337 3.604564 6.108631 5.428063 22 C 3.911239 4.570749 6.186449 4.755021 2.436641 23 C 5.068374 5.084474 2.796288 5.177999 6.524046 24 C 4.936317 5.562492 7.038333 5.324946 3.581464 25 C 5.633626 3.474077 4.211845 6.558671 6.141967 26 C 6.165911 6.696838 8.332081 6.600542 4.727164 27 C 5.215392 5.817186 7.052316 5.366787 4.118165 28 C 7.356751 7.825373 9.435246 7.674161 5.974060 29 C 6.577243 7.084435 8.321743 6.637872 5.503195 30 C 7.538502 7.999569 9.435851 7.695199 6.303438 31 C 8.912709 9.321928 10.734789 9.000632 7.713839 32 H 1.094529 2.815318 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576951 34 H 2.761203 1.090013 2.831090 4.230369 3.117167 35 H 2.163891 4.179223 3.540495 1.090952 2.740788 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718604 38 H 3.219252 2.407960 2.730381 3.777450 3.744238 39 H 3.755429 3.871275 2.129542 3.635110 4.939403 40 H 5.147263 5.084136 3.426236 5.618057 6.463662 41 H 5.624585 5.710980 3.426277 5.385972 7.023880 42 H 5.083036 2.871312 3.912431 6.384232 5.611312 43 H 4.945783 5.447448 7.187885 5.796362 3.496764 44 H 6.481318 4.457013 5.009790 7.273818 6.979394 45 H 6.352763 6.870019 8.599362 6.909059 4.857620 46 H 4.561172 5.220460 6.206687 4.604002 3.709172 47 H 8.296811 8.726587 10.419222 8.650212 6.871335 48 H 7.040635 7.519294 8.571940 6.966099 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733839 4.287335 6.818534 4.491415 4.968081 22 C 6.653077 7.288290 1.372840 8.005443 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910813 7.791055 1.469612 9.261212 9.159363 25 C 4.869832 4.320257 7.246771 5.536073 5.045455 26 C 9.122225 9.148244 2.509674 10.487177 10.513429 27 C 8.110632 7.571599 2.480084 9.410840 8.942271 28 C 10.317358 10.141871 3.778319 11.674596 11.519791 29 C 9.431074 8.739436 3.759510 10.714043 10.099479 30 C 10.461344 9.964240 4.270470 11.783217 11.337529 31 C 11.806490 11.181518 5.699102 13.113759 12.544870 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618190 5.466190 5.743633 34 H 2.891708 4.126898 4.774079 4.169125 5.121124 35 H 4.555605 3.838189 4.085088 5.574610 4.989621 36 H 3.359768 2.996227 5.340806 4.140535 3.838749 37 H 4.536608 4.625539 4.294863 5.497350 5.570172 38 H 4.016865 2.900671 4.922070 5.071809 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148880 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662445 4.779953 7.091264 4.347824 5.340085 43 H 7.571435 8.327545 2.219110 8.913145 9.580149 44 H 5.756524 4.869185 7.952474 6.317566 5.499393 45 H 9.245063 9.539798 2.743334 10.612917 10.879475 46 H 7.347830 6.611914 2.666417 8.602710 7.970672 47 H 11.248756 11.171934 4.654449 12.614978 12.548759 48 H 9.771304 8.822283 4.627364 10.999153 10.148654 21 22 23 24 25 21 C 0.000000 22 C 6.866330 0.000000 23 C 5.035104 8.843290 0.000000 24 C 7.812723 2.537656 9.795536 0.000000 25 C 2.088218 7.656726 5.589193 7.940995 0.000000 26 C 8.862187 3.026627 11.096594 1.402549 9.064239 27 C 7.970162 3.773515 9.753584 1.402124 7.743758 28 C 9.899392 4.409308 12.200118 2.423994 9.888213 29 C 9.106573 4.955318 10.987185 2.424555 8.688526 30 C 10.014676 5.216014 12.155827 2.801069 9.721295 31 C 11.241132 6.621020 13.425773 4.229720 10.797846 32 H 4.930319 4.212156 4.836410 5.685530 6.023363 33 H 3.204259 3.815506 6.126467 4.642672 3.869751 34 H 2.645208 4.589953 5.111006 6.037916 4.133856 35 H 6.389542 4.861602 5.729209 4.885455 6.511149 36 H 6.128659 5.779455 4.317196 6.388266 6.558664 37 H 6.990748 4.636515 5.931930 5.352015 7.578436 38 H 3.677784 5.656145 5.121140 5.612100 3.142318 39 H 4.678440 7.270165 3.372959 7.412480 4.269614 40 H 4.999982 8.506779 2.161903 9.977059 6.282059 41 H 5.756057 9.426843 2.144175 9.832051 5.514584 42 H 1.081217 6.932743 5.129920 8.201114 3.147972 43 H 7.601885 1.080651 9.814573 2.947164 8.461415 44 H 3.133818 8.477085 6.176571 8.506080 1.081399 45 H 9.018653 2.730281 11.340677 2.164135 9.447540 46 H 7.359656 4.036570 8.847527 2.145799 7.026488 47 H 10.755816 5.070230 13.190922 3.407444 10.804943 48 H 9.430060 5.897183 11.140156 3.408207 8.785114 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805277 6.136970 8.072387 7.515532 8.387993 33 H 5.723020 4.950946 6.823989 6.188622 7.029312 34 H 7.064743 6.497749 8.284440 7.805205 8.616533 35 H 6.221836 4.672688 7.160925 5.858539 7.009840 36 H 7.681632 6.353285 8.739086 7.592306 8.704871 37 H 6.510028 5.542139 7.606004 6.792172 7.733722 38 H 6.935858 5.266436 7.790172 6.342385 7.536046 39 H 8.799236 7.013704 9.684903 8.089055 9.373505 40 H 11.144198 10.235108 12.380568 11.565736 12.578983 41 H 11.211403 9.484423 12.144833 10.563654 11.854738 42 H 9.182204 8.519725 10.299957 9.712197 10.545972 43 H 2.919667 4.319342 4.254878 5.319397 5.297114 44 H 9.628502 8.158806 10.340824 8.982150 10.048073 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346544 3.260659 0.000000 34 H 9.978144 2.602796 1.779958 0.000000 35 H 8.251244 3.058823 4.252120 4.736963 0.000000 36 H 9.983287 2.498964 4.712836 4.525491 1.776459 37 H 9.042146 2.476302 4.854054 4.871674 1.774444 38 H 8.703370 4.031755 2.589333 3.459933 3.477965 39 H 10.522045 4.307732 4.524261 4.585405 3.528858 40 H 13.936271 4.492659 6.144199 4.648947 6.446965 41 H 12.999035 5.794672 6.597301 6.122063 5.549816 42 H 11.818792 4.889789 3.589304 2.545013 6.822222 43 H 6.631450 5.145562 4.654406 5.370176 5.918746 44 H 11.027714 6.955228 4.763436 5.186011 7.107040 45 H 4.580330 6.837409 5.915449 7.075695 6.690359 46 H 4.597039 5.568320 4.474279 5.998582 3.809754 47 H 2.673509 8.950706 7.707164 9.120115 8.182300 48 H 2.674384 8.044794 6.687071 8.335569 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978519 4.812851 0.000000 39 H 3.147061 4.691984 2.415593 0.000000 40 H 4.946918 6.145431 6.049635 4.949997 0.000000 41 H 4.506558 6.274899 4.770415 2.500500 4.298466 42 H 6.392512 7.163942 4.507651 5.346112 4.635658 43 H 6.816069 5.598814 6.649554 8.330699 9.346445 44 H 7.242014 8.324911 3.666387 4.653245 7.098179 45 H 7.995416 6.727301 7.455630 9.302927 11.180926 46 H 5.518188 4.924214 4.365670 5.997814 9.479392 47 H 9.726715 8.522536 8.817017 10.741565 13.283009 48 H 7.835617 7.201639 6.436601 8.065907 11.908715 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472027 7.596063 0.000000 44 H 5.778465 4.165007 9.283899 0.000000 45 H 11.649232 9.215980 2.257418 10.094384 0.000000 46 H 8.466159 7.973083 4.789490 7.416515 4.295726 47 H 13.195580 11.109098 4.704663 11.264596 2.453957 48 H 10.508251 10.124967 6.341299 8.959993 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477371822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2525 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000002396 -0.000001891 2 9 0.000000343 -0.000001877 -0.000000246 3 9 -0.000000130 0.000001133 0.000000374 4 8 -0.000000353 0.000001043 0.000000372 5 7 0.000000287 -0.000001063 0.000002396 6 7 0.000000199 -0.000000195 -0.000001161 7 7 -0.000000227 0.000000451 0.000003061 8 7 0.000000183 -0.000000577 0.000004233 9 7 -0.000000243 0.000002007 -0.000000633 10 6 0.000000253 -0.000000008 0.000000316 11 6 0.000000098 -0.000000215 -0.000001234 12 6 0.000000164 -0.000001038 0.000001138 13 6 0.000000073 0.000000436 -0.000000090 14 6 -0.000000039 0.000000791 -0.000002296 15 6 0.000000182 -0.000001023 -0.000001246 16 6 -0.000000029 -0.000000768 0.000000333 17 6 -0.000000510 0.000001599 0.000000263 18 6 0.000000156 -0.000000837 -0.000001320 19 6 -0.000000022 -0.000000392 -0.000000035 20 6 -0.000000466 0.000001818 0.000000677 21 6 0.000000064 -0.000001403 0.000003208 22 6 0.000000651 -0.000002392 -0.000001671 23 6 -0.000000095 0.000000962 -0.000000003 24 6 0.000000137 -0.000000333 -0.000001189 25 6 -0.000000402 0.000000067 0.000004398 26 6 0.000000285 -0.000001061 -0.000001454 27 6 -0.000000151 0.000000970 -0.000000895 28 6 0.000000070 -0.000000457 -0.000001249 29 6 -0.000000204 0.000001491 -0.000000563 30 6 0.000000049 0.000000954 -0.000001062 31 6 -0.000000586 0.000001311 -0.000000596 32 1 0.000000276 -0.000001089 -0.000001608 33 1 0.000000146 -0.000001147 0.000001186 34 1 0.000000316 -0.000002052 0.000000879 35 1 -0.000000229 0.000001665 -0.000001949 36 1 -0.000000184 0.000001267 -0.000002199 37 1 -0.000000002 0.000000591 -0.000003252 38 1 -0.000000284 0.000001309 0.000001501 39 1 -0.000000404 0.000002345 0.000000717 40 1 0.000000235 -0.000001186 -0.000000174 41 1 -0.000000546 0.000002839 0.000000819 42 1 0.000000253 -0.000002436 0.000003120 43 1 0.000000673 -0.000003027 -0.000001831 44 1 -0.000000370 0.000000926 0.000005034 45 1 0.000000447 -0.000002028 -0.000001773 46 1 -0.000000224 0.000001460 -0.000000604 47 1 0.000000248 -0.000000975 -0.000001461 48 1 -0.000000502 0.000002539 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005034 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000080 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 5.00D-11 DEPred=-1.32D-11 R=-3.78D+00 Trust test=-3.78D+00 RLast= 1.27D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00083 0.00232 0.00308 0.00363 0.00543 Eigenvalues --- 0.00642 0.00991 0.01269 0.01470 0.01510 Eigenvalues --- 0.01808 0.01895 0.01970 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02171 0.02175 0.02185 Eigenvalues --- 0.02190 0.02205 0.02211 0.02224 0.02239 Eigenvalues --- 0.02250 0.02270 0.02278 0.02295 0.02472 Eigenvalues --- 0.02518 0.02539 0.02897 0.03079 0.03904 Eigenvalues --- 0.04837 0.04941 0.05527 0.05620 0.05698 Eigenvalues --- 0.05804 0.05853 0.06510 0.06679 0.06850 Eigenvalues --- 0.07313 0.08139 0.08560 0.09324 0.12606 Eigenvalues --- 0.14540 0.15307 0.15562 0.15959 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16035 0.16105 0.16220 0.16839 0.17244 Eigenvalues --- 0.17989 0.18948 0.19828 0.22028 0.22270 Eigenvalues --- 0.22751 0.23036 0.23353 0.23926 0.24226 Eigenvalues --- 0.24442 0.24678 0.24852 0.24941 0.25018 Eigenvalues --- 0.25060 0.25623 0.25863 0.26481 0.27422 Eigenvalues --- 0.27826 0.28744 0.29277 0.30399 0.30910 Eigenvalues --- 0.32077 0.33022 0.34039 0.34461 0.34500 Eigenvalues --- 0.34519 0.34588 0.34810 0.35086 0.35345 Eigenvalues --- 0.35400 0.35415 0.35437 0.35507 0.35540 Eigenvalues --- 0.35548 0.35626 0.35786 0.35960 0.36031 Eigenvalues --- 0.36528 0.41250 0.41764 0.42474 0.42933 Eigenvalues --- 0.43031 0.44752 0.45131 0.45700 0.46343 Eigenvalues --- 0.46728 0.47114 0.47602 0.47661 0.47854 Eigenvalues --- 0.48843 0.49068 0.49623 0.50423 0.52262 Eigenvalues --- 0.53413 0.54474 0.56179 0.56996 0.61820 Eigenvalues --- 0.63881 0.66461 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.58859066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16434 0.83566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 0.00000 1.85554 A18 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0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A45 2.00056 0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 -0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.116486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706926 2.571204 2 9 0 -3.564563 -1.105298 1.741177 3 9 0 -7.000141 -1.093518 -1.430068 4 8 0 -0.861769 0.275473 -1.258440 5 7 0 -2.122293 2.034147 0.721348 6 7 0 1.547170 -1.025371 0.236491 7 7 0 -1.818821 2.733219 -0.392199 8 7 0 -3.501142 3.733176 0.724235 9 7 0 8.640330 0.951445 -1.672318 10 6 0 -1.551564 -0.214006 -0.138223 11 6 0 -0.886398 -1.566809 0.263282 12 6 0 -1.423449 0.801868 1.019780 13 6 0 -3.028292 -0.454901 -0.473743 14 6 0 -0.802945 -2.518199 -0.931491 15 6 0 0.476645 -1.387768 0.874400 16 6 0 -3.962203 -0.885166 0.468914 17 6 0 -3.505775 -0.253424 -1.770220 18 6 0 2.647598 -0.971239 1.061110 19 6 0 -5.297948 -1.106792 0.179781 20 6 0 -4.837870 -0.462836 -2.111780 21 6 0 -3.127340 2.640811 1.370079 22 6 0 2.399824 -1.308870 2.368513 23 6 0 -5.713309 -0.886412 -1.124674 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675501 3.740227 -0.346831 26 6 0 5.121652 -0.596180 1.253079 27 6 0 4.007535 -0.140582 -0.839258 28 6 0 6.330161 -0.206289 0.701551 29 6 0 5.211334 0.250952 -1.402105 30 6 0 6.381964 0.221155 -0.632888 31 6 0 7.627017 0.623717 -1.206328 32 1 0 -1.531044 -2.011383 1.027991 33 1 0 -0.364658 1.030349 1.166952 34 1 0 -1.837354 0.404586 1.946590 35 1 0 -0.144509 -2.104976 -1.696923 36 1 0 -1.793000 -2.678381 -1.366025 37 1 0 -0.405644 -3.485395 -0.612993 38 1 0 -1.054404 1.230714 -1.320769 39 1 0 -2.797412 0.069836 -2.524669 40 1 0 -5.986399 -1.439268 0.947425 41 1 0 -5.196567 -0.303467 -3.122333 42 1 0 -3.541966 2.262180 2.294068 43 1 0 3.082640 -1.341145 3.205488 44 1 0 -2.695523 4.502733 -1.113385 45 1 0 5.102676 -0.932073 2.284608 46 1 0 3.095819 -0.119859 -1.425662 47 1 0 7.237123 -0.233011 1.296001 48 1 0 5.251769 0.581365 -2.434633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065167 3.602264 6.180961 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119295 4.802156 7 N 5.923258 4.725792 6.524351 2.776119 1.349364 8 N 7.145687 4.944595 6.338848 4.780482 2.188135 9 N 9.346871 12.839063 15.775452 9.535099 11.078625 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662781 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369910 4.134969 2.417234 2.905932 14 C 3.915651 4.094628 6.378364 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459969 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647977 19 C 6.529320 2.332935 2.342915 4.864034 4.499287 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946716 3.789750 6.065032 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128637 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628516 11.122760 5.182870 6.602907 25 C 7.064450 5.350637 6.575789 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547429 7.725030 27 C 4.970869 8.057666 11.064631 4.904991 6.688776 28 C 6.075239 9.989724 13.528781 7.469773 8.744365 29 C 6.288260 9.419978 12.285296 6.074851 7.840339 30 C 6.762081 10.311597 13.470137 7.270896 8.800186 31 C 8.186765 11.701655 14.729314 8.496085 10.037643 32 H 2.769122 2.337696 6.065934 3.302334 4.099990 33 H 3.271469 3.889744 7.435385 2.588336 2.072548 34 H 3.395947 2.303300 6.348267 3.352708 2.058610 35 H 4.378566 4.951429 6.934980 2.524533 5.185750 36 H 4.785598 3.907395 5.443364 3.099035 5.164637 37 H 3.825291 4.602798 7.062300 3.843017 5.932344 38 H 5.198623 4.597103 6.384809 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322140 3.853690 40 H 6.932519 2.570383 2.607621 5.836781 5.200677 41 H 8.350054 5.192312 2.596309 4.753919 5.448806 42 H 5.850986 3.412639 6.090064 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172396 6.682430 44 H 7.999601 6.352462 7.067394 4.610144 3.128699 45 H 4.432395 8.685986 12.661085 7.041730 7.965075 46 H 4.899610 7.440473 10.142802 3.980798 6.039709 47 H 6.775535 10.845989 14.521419 8.507395 9.647222 48 H 7.111892 9.899996 12.406598 6.233165 8.151538 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686780 12.684512 0.000000 10 C 3.225040 2.970196 4.486083 10.372388 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574482 2.424896 3.605097 10.418705 1.545763 13 C 4.665268 3.410803 4.381636 11.814023 1.533405 14 C 3.019231 5.375893 7.007238 10.087750 2.549315 15 C 1.297799 4.884257 6.486094 8.865858 2.552794 16 C 5.516056 4.292820 4.648317 12.914405 2.574927 17 C 5.491361 3.696591 4.702692 12.206112 2.546351 18 C 1.376179 5.981974 7.749324 6.861572 4.432242 19 C 6.845838 5.213172 5.191362 14.210637 3.864400 20 C 6.826387 4.720846 5.237972 13.559322 3.841438 21 C 6.047889 2.196904 1.322915 12.271439 3.592774 22 C 2.313636 6.461964 7.933932 7.770538 4.805822 23 C 7.388277 5.367055 5.445433 14.481180 4.329588 24 C 2.452006 6.698591 8.599564 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729546 4.116152 26 C 3.740933 7.871595 9.663104 4.830547 6.827415 27 C 2.827274 6.511914 8.592482 4.832112 5.603608 28 C 4.874851 8.731718 10.591243 3.508915 7.926340 29 C 4.211899 7.523606 9.620522 3.510231 6.895678 30 C 5.068024 8.580284 10.576004 2.591131 7.960837 31 C 6.462643 9.712706 11.714595 1.162478 9.278415 32 H 3.327776 4.960947 6.080585 10.932835 2.142672 33 H 2.957504 2.728609 4.163990 9.442324 2.158854 34 H 4.052681 3.300425 3.916868 11.098532 2.193349 35 H 2.786649 5.283347 7.156327 9.301383 2.825795 36 H 4.056752 5.498583 6.956652 11.050965 2.763862 37 H 3.253740 6.380986 7.967313 10.131010 3.498647 38 H 3.779308 1.924603 4.053504 9.705125 1.932045 39 H 5.262972 3.549461 4.946785 11.503290 2.706995 40 H 7.578351 6.047556 5.742865 15.050574 4.727331 41 H 7.568410 5.299458 5.827953 13.969147 4.711577 42 H 6.398510 3.226009 2.151714 12.878609 4.001155 43 H 3.357428 7.319024 8.674765 7.741891 5.824663 44 H 7.098067 2.102355 2.148974 11.892250 4.950476 45 H 4.104280 8.276882 9.910853 5.632042 7.117910 46 H 2.445612 5.775967 7.936488 5.652445 4.823332 47 H 5.841743 9.677741 11.461584 3.490392 8.904964 48 H 4.841544 7.667806 9.824755 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637832 1.396221 3.624632 4.913290 18 C 3.671562 4.440613 5.902382 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802543 2.440860 4.679553 6.165780 21 C 4.893964 2.531337 3.604570 6.108635 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436640 23 C 5.068375 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562486 7.038333 5.324949 3.581464 25 C 5.633627 3.474077 4.211848 6.558672 6.141967 26 C 6.165913 6.696814 8.332075 6.600557 4.727166 27 C 5.215391 5.817200 7.052323 5.366776 4.118164 28 C 7.356753 7.825351 9.435241 7.674174 5.974061 29 C 6.577241 7.084446 8.321750 6.637863 5.503194 30 C 7.538502 7.999562 9.435852 7.695202 6.303438 31 C 8.912710 9.321921 10.734790 9.000635 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831089 4.230369 3.117165 35 H 2.163891 4.179222 3.540497 1.090952 2.740788 36 H 2.170751 4.235654 2.695548 1.093017 3.440418 37 H 2.163321 4.699202 4.010184 1.093050 2.718605 38 H 3.219251 2.407960 2.730381 3.777448 3.744239 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624587 5.710979 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912438 6.384238 5.611311 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457014 5.009792 7.273818 6.979394 45 H 6.352768 6.869982 8.599351 6.909085 4.857623 46 H 4.561168 5.220493 6.206701 4.603977 3.709170 47 H 8.296814 8.726556 10.419212 8.650231 6.871337 48 H 7.040632 7.519316 8.571951 6.966082 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287340 6.818525 4.491422 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159365 25 C 4.869836 4.320259 7.246764 5.536076 5.045456 26 C 9.122217 9.148241 2.509674 10.487171 10.513427 27 C 8.110637 7.571608 2.480084 9.410846 8.942279 28 C 10.317352 10.141869 3.778319 11.674591 11.519790 29 C 9.431079 8.739444 3.759510 10.714049 10.099487 30 C 10.461343 9.964242 4.270470 11.783217 11.337532 31 C 11.806489 11.181520 5.699102 13.113759 12.544873 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891707 4.126897 4.774073 4.169123 5.121122 35 H 4.555609 3.838193 4.085091 5.574614 4.989626 36 H 3.359771 2.996229 5.340808 4.140540 3.838752 37 H 4.536610 4.625541 4.294868 5.497353 5.570176 38 H 4.016865 2.900670 4.922069 5.071809 4.220003 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662455 4.779959 7.091254 4.347834 5.340092 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756527 4.869186 7.952468 6.317568 5.499394 45 H 9.245052 9.539792 2.743336 10.612908 10.879470 46 H 7.347842 6.611929 2.666417 8.602721 7.970685 47 H 11.248746 11.171929 4.654449 12.614970 12.548755 48 H 9.771314 8.822295 4.627364 10.999162 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812711 2.537657 9.795537 0.000000 25 C 2.088218 7.656722 5.589195 7.940985 0.000000 26 C 8.862148 3.026626 11.096591 1.402549 9.064200 27 C 7.970179 3.773516 9.753590 1.402124 7.743780 28 C 9.899355 4.409308 12.200116 2.423994 9.888176 29 C 9.106586 4.955319 10.987192 2.424555 8.688544 30 C 10.014663 5.216016 12.155829 2.801069 9.721284 31 C 11.241118 6.621022 13.425775 4.229721 10.797835 32 H 4.930324 4.212155 4.836411 5.685531 6.023365 33 H 3.204257 3.815502 6.126466 4.642663 3.869751 34 H 2.645208 4.589949 5.111004 6.037910 4.133856 35 H 6.389544 4.861603 5.729214 4.885458 6.511149 36 H 6.128664 5.779456 4.317201 6.388270 6.558665 37 H 6.990751 4.636518 5.931934 5.352021 7.578437 38 H 3.677785 5.656146 5.121139 5.612099 3.142319 39 H 4.678443 7.270166 3.372959 7.412483 4.269615 40 H 4.999989 8.506775 2.161903 9.977058 6.282063 41 H 5.756061 9.426844 2.144175 9.832054 5.514584 42 H 1.081217 6.932734 5.129928 8.201101 3.147972 43 H 7.601879 1.080651 9.814571 2.947165 8.461412 44 H 3.133818 8.477081 6.176573 8.506071 1.081399 45 H 9.018593 2.730279 11.340671 2.164135 9.447481 46 H 7.359700 4.036573 8.847538 2.145799 7.026541 47 H 10.755763 5.070229 13.190917 3.407444 10.804889 48 H 9.430091 5.897185 11.140165 3.408207 8.785154 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515529 8.387993 33 H 5.722990 4.950962 6.823963 6.188634 7.029304 34 H 7.064719 6.497760 8.284419 7.805214 8.616527 35 H 6.221851 4.672676 7.160938 5.858529 7.009843 36 H 7.681646 6.353276 8.739099 7.592297 8.704874 37 H 6.510053 5.542123 7.606026 6.792159 7.733727 38 H 6.935842 5.266454 7.790158 6.342399 7.536044 39 H 8.799234 7.013714 9.684901 8.089064 9.373509 40 H 11.144192 10.235113 12.380563 11.565740 12.578982 41 H 11.211403 9.484432 12.144833 10.563662 11.854743 42 H 9.182165 8.519739 10.299919 9.712208 10.545958 43 H 2.919664 4.319346 4.254878 5.319400 5.297116 44 H 9.628463 8.158830 10.340786 8.982170 10.048062 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346536 3.260659 0.000000 34 H 9.978138 2.602798 1.779958 0.000000 35 H 8.251246 3.058822 4.252118 4.736962 0.000000 36 H 9.983289 2.498965 4.712835 4.525491 1.776459 37 H 9.042151 2.476301 4.854053 4.871675 1.774444 38 H 8.703368 4.031755 2.589334 3.459933 3.477963 39 H 10.522049 4.307732 4.524261 4.585403 3.528861 40 H 13.936271 4.492660 6.144198 4.648946 6.446970 41 H 12.999040 5.794672 6.597300 6.122061 5.549821 42 H 11.818778 4.889795 3.589302 2.545014 6.822226 43 H 6.631452 5.145560 4.654404 5.370172 5.918746 44 H 11.027703 6.955229 4.763436 5.186011 7.107040 45 H 4.580329 6.837415 5.915403 7.075658 6.690385 46 H 4.597039 5.568316 4.474318 5.998610 3.809724 47 H 2.673509 8.950709 7.707127 9.120085 8.182319 48 H 2.674384 8.044791 6.687095 8.335588 6.072928 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147060 4.691985 2.415592 0.000000 40 H 4.946923 6.145435 6.049635 4.949997 0.000000 41 H 4.506562 6.274902 4.770414 2.500501 4.298466 42 H 6.392520 7.163948 4.507653 5.346116 4.635668 43 H 6.816069 5.598815 6.649556 8.330700 9.346440 44 H 7.242014 8.324911 3.666387 4.653245 7.098182 45 H 7.995440 6.727343 7.455604 9.302922 11.180916 46 H 5.518165 4.924176 4.365708 5.997830 9.479402 47 H 9.726733 8.522567 8.816995 10.741560 13.283000 48 H 7.835600 7.201613 6.436627 8.065920 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472028 7.596055 0.000000 44 H 5.778465 4.165007 9.283897 0.000000 45 H 11.649230 9.215919 2.257411 10.094324 0.000000 46 H 8.466172 7.973123 4.789494 7.416571 4.295727 47 H 13.195578 11.109045 4.704660 11.264540 2.453955 48 H 10.508262 10.124995 6.341303 8.960037 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476660178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2333 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000002438 -0.000001773 2 9 0.000000342 -0.000001855 -0.000000363 3 9 -0.000000256 0.000001107 0.000000316 4 8 -0.000000298 0.000001144 0.000000450 5 7 -0.000000048 -0.000000895 0.000002683 6 7 0.000000188 -0.000000222 -0.000001264 7 7 -0.000000034 0.000000245 0.000003096 8 7 0.000000028 -0.000000828 0.000004475 9 7 -0.000000289 0.000001976 -0.000000616 10 6 -0.000000018 0.000000030 0.000000226 11 6 0.000000041 -0.000000306 -0.000001263 12 6 0.000000146 -0.000001008 0.000001150 13 6 -0.000000169 0.000000328 0.000000130 14 6 -0.000000069 0.000000836 -0.000002270 15 6 0.000000192 -0.000000913 -0.000001274 16 6 0.000000092 -0.000000642 -0.000000075 17 6 -0.000000217 0.000001577 0.000000620 18 6 0.000000099 -0.000000905 -0.000001365 19 6 0.000000230 -0.000000389 0.000000114 20 6 -0.000000400 0.000001872 0.000000504 21 6 0.000000261 -0.000001521 0.000003109 22 6 0.000000564 -0.000002326 -0.000001594 23 6 -0.000000196 0.000000874 0.000000243 24 6 0.000000128 -0.000000334 -0.000001201 25 6 -0.000000388 0.000000296 0.000004241 26 6 0.000000360 -0.000001072 -0.000001398 27 6 -0.000000162 0.000000996 -0.000000924 28 6 0.000000159 -0.000000458 -0.000001332 29 6 -0.000000199 0.000001548 -0.000000585 30 6 -0.000000052 0.000000883 -0.000000939 31 6 -0.000000447 0.000001370 -0.000000649 32 1 0.000000292 -0.000001083 -0.000001628 33 1 0.000000158 -0.000001159 0.000001175 34 1 0.000000371 -0.000001995 0.000000803 35 1 -0.000000230 0.000001647 -0.000001950 36 1 -0.000000135 0.000001266 -0.000002188 37 1 0.000000010 0.000000578 -0.000003247 38 1 -0.000000261 0.000001254 0.000001465 39 1 -0.000000460 0.000002347 0.000000675 40 1 0.000000210 -0.000001182 -0.000000224 41 1 -0.000000592 0.000002845 0.000000735 42 1 0.000000339 -0.000002381 0.000002923 43 1 0.000000663 -0.000003039 -0.000001817 44 1 -0.000000361 0.000000960 0.000004993 45 1 0.000000442 -0.000002071 -0.000001788 46 1 -0.000000261 0.000001499 -0.000000584 47 1 0.000000231 -0.000001024 -0.000001497 48 1 -0.000000502 0.000002570 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001364 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 0.000000031 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -9.00D-11 DEPred=-3.12D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 9.01D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00233 0.00290 0.00364 0.00547 Eigenvalues --- 0.00624 0.00988 0.01278 0.01432 0.01512 Eigenvalues --- 0.01804 0.01879 0.01954 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02160 0.02173 0.02184 Eigenvalues --- 0.02186 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02295 0.02467 Eigenvalues --- 0.02519 0.02535 0.02902 0.03100 0.03892 Eigenvalues --- 0.04837 0.04927 0.05522 0.05617 0.05700 Eigenvalues --- 0.05795 0.05865 0.06465 0.06680 0.06855 Eigenvalues --- 0.07287 0.08014 0.08538 0.09311 0.12552 Eigenvalues --- 0.14252 0.15156 0.15609 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16038 0.16105 0.16218 0.16834 0.17239 Eigenvalues --- 0.17847 0.18889 0.20000 0.22025 0.22278 Eigenvalues --- 0.22757 0.22964 0.23361 0.23831 0.24224 Eigenvalues --- 0.24391 0.24660 0.24875 0.24963 0.25018 Eigenvalues --- 0.25066 0.25618 0.25867 0.26487 0.27454 Eigenvalues --- 0.27799 0.28710 0.29291 0.30313 0.30949 Eigenvalues --- 0.32108 0.33049 0.33993 0.34459 0.34494 Eigenvalues --- 0.34526 0.34586 0.34811 0.35066 0.35245 Eigenvalues --- 0.35397 0.35411 0.35429 0.35499 0.35540 Eigenvalues --- 0.35547 0.35625 0.35792 0.35946 0.36018 Eigenvalues --- 0.36526 0.41300 0.41759 0.42458 0.42760 Eigenvalues --- 0.42982 0.44727 0.45238 0.45712 0.46345 Eigenvalues --- 0.46738 0.47046 0.47627 0.47670 0.47859 Eigenvalues --- 0.48818 0.48875 0.49638 0.50597 0.52361 Eigenvalues --- 0.53462 0.54300 0.56177 0.56895 0.61700 Eigenvalues --- 0.63942 0.66433 1.26611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.00635240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81290 0.18710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.879751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706926 2.571204 2 9 0 -3.564563 -1.105296 1.741179 3 9 0 -7.000143 -1.093517 -1.430065 4 8 0 -0.861770 0.275469 -1.258442 5 7 0 -2.122290 2.034147 0.721345 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818819 2.733217 -0.392203 8 7 0 -3.501137 3.733179 0.724231 9 7 0 8.640328 0.951451 -1.672315 10 6 0 -1.551565 -0.214008 -0.138224 11 6 0 -0.886399 -1.566811 0.263283 12 6 0 -1.423448 0.801868 1.019778 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802946 -2.518201 -0.931490 15 6 0 0.476645 -1.387769 0.874400 16 6 0 -3.962204 -0.885166 0.468915 17 6 0 -3.505776 -0.253426 -1.770219 18 6 0 2.647598 -0.971240 1.061110 19 6 0 -5.297949 -1.106791 0.179783 20 6 0 -4.837872 -0.462838 -2.111779 21 6 0 -3.127337 2.640813 1.370076 22 6 0 2.399824 -1.308871 2.368514 23 6 0 -5.713310 -0.886412 -1.124672 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675497 3.740226 -0.346836 26 6 0 5.121653 -0.596189 1.253077 27 6 0 4.007532 -0.140571 -0.839254 28 6 0 6.330161 -0.206297 0.701549 29 6 0 5.211331 0.250964 -1.402101 30 6 0 6.381962 0.221158 -0.632886 31 6 0 7.627015 0.623721 -1.206326 32 1 0 -1.531045 -2.011384 1.027992 33 1 0 -0.364657 1.030348 1.166949 34 1 0 -1.837353 0.404588 1.946589 35 1 0 -0.144509 -2.104979 -1.696922 36 1 0 -1.793000 -2.678383 -1.366025 37 1 0 -0.405645 -3.485398 -0.612991 38 1 0 -1.054404 1.230710 -1.320772 39 1 0 -2.797413 0.069832 -2.524668 40 1 0 -5.986400 -1.439266 0.947428 41 1 0 -5.196569 -0.303469 -3.122331 42 1 0 -3.541962 2.262185 2.294066 43 1 0 3.082640 -1.341145 3.205488 44 1 0 -2.695518 4.502732 -1.113391 45 1 0 5.102678 -0.932090 2.284603 46 1 0 3.095816 -0.119842 -1.425656 47 1 0 7.237125 -0.233025 1.295997 48 1 0 5.251765 0.581385 -2.434626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065167 3.602265 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802154 7 N 5.923258 4.725793 6.524352 2.776119 1.349364 8 N 7.145687 4.944598 6.338851 4.780482 2.188135 9 N 9.346870 12.839062 15.775453 9.535099 11.078619 10 C 3.854556 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093499 6.361548 2.389612 3.834599 12 C 3.662780 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915652 4.094629 6.378366 2.813352 5.019602 15 C 1.747746 4.142760 7.829399 3.017736 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744524 3.654438 18 C 2.535796 6.250712 9.964928 4.387513 5.647975 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133118 4.651442 21 C 5.946716 3.789752 6.065034 4.199613 1.341273 22 C 1.711199 6.000742 10.140756 5.128639 5.859902 23 C 7.488704 3.588611 1.338691 4.990521 4.983259 24 C 3.976586 7.628516 11.122760 5.182871 6.602904 25 C 7.064450 5.350639 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425156 6.547432 7.725032 27 C 4.970869 8.057664 11.064631 4.904989 6.688767 28 C 6.075239 9.989725 13.528782 7.469775 8.744365 29 C 6.288260 9.419977 12.285296 6.074850 7.840330 30 C 6.762081 10.311597 13.470137 7.270896 8.800181 31 C 8.186765 11.701654 14.729315 8.496086 10.037638 32 H 2.769122 2.337697 6.065934 3.302333 4.099991 33 H 3.271469 3.889745 7.435386 2.588337 2.072547 34 H 3.395947 2.303301 6.348267 3.352709 2.058610 35 H 4.378566 4.951431 6.934982 2.524532 5.185749 36 H 4.785599 3.907397 5.443365 3.099033 5.164638 37 H 3.825292 4.602800 7.062301 3.843016 5.932344 38 H 5.198624 4.597104 6.384808 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932519 2.570383 2.607621 5.836781 5.200678 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850986 3.412642 6.090066 4.873477 2.130943 43 H 2.446808 6.810663 11.100098 6.172397 6.682430 44 H 7.999600 6.352463 7.067396 4.610144 3.128699 45 H 4.432395 8.685987 12.661085 7.041734 7.965081 46 H 4.899610 7.440471 10.142802 3.980793 6.039695 47 H 6.775534 10.845990 14.521420 8.507398 9.647225 48 H 7.111892 9.899994 12.406598 6.233161 8.151525 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686774 12.684503 0.000000 10 C 3.225040 2.970196 4.486084 10.372387 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574481 2.424895 3.605097 10.418701 1.545763 13 C 4.665268 3.410804 4.381638 11.814023 1.533405 14 C 3.019232 5.375892 7.007240 10.087752 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292822 4.648320 12.914404 2.574927 17 C 5.491361 3.696592 4.702694 12.206112 2.546351 18 C 1.376179 5.981972 7.749321 6.861572 4.432242 19 C 6.845838 5.213173 5.191365 14.210637 3.864400 20 C 6.826388 4.720846 5.237975 13.559322 3.841438 21 C 6.047888 2.196903 1.322915 12.271431 3.592774 22 C 2.313636 6.461964 7.933932 7.770537 4.805823 23 C 7.388277 5.367056 5.445437 14.481181 4.329588 24 C 2.452006 6.698588 8.599560 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729538 4.116152 26 C 3.740932 7.871597 9.663106 4.830547 6.827416 27 C 2.827275 6.511903 8.592470 4.832112 5.603606 28 C 4.874851 8.731719 10.591242 3.508915 7.926341 29 C 4.211899 7.523595 9.620510 3.510231 6.895676 30 C 5.068025 8.580279 10.575997 2.591130 7.960836 31 C 6.462643 9.712700 11.714587 1.162478 9.278414 32 H 3.327777 4.960948 6.080587 10.932835 2.142672 33 H 2.957503 2.728609 4.163989 9.442320 2.158854 34 H 4.052680 3.300425 3.916868 11.098529 2.193349 35 H 2.786649 5.283346 7.156327 9.301384 2.825795 36 H 4.056752 5.498582 6.956653 11.050966 2.763861 37 H 3.253741 6.380985 7.967314 10.131013 3.498647 38 H 3.779308 1.924603 4.053504 9.705123 1.932045 39 H 5.262972 3.549461 4.946786 11.503290 2.706995 40 H 7.578351 6.047558 5.742868 15.050573 4.727331 41 H 7.568411 5.299458 5.827956 13.969148 4.711577 42 H 6.398509 3.226009 2.151714 12.878602 4.001155 43 H 3.357428 7.319024 8.674764 7.741889 5.824664 44 H 7.098065 2.102355 2.148974 11.892241 4.950476 45 H 4.104279 8.276889 9.910859 5.632042 7.117913 46 H 2.445613 5.775950 7.936471 5.652445 4.823328 47 H 5.841743 9.677744 11.461586 3.490392 8.904966 48 H 4.841545 7.667791 9.824738 3.492912 7.224362 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822152 4.485577 17 C 3.566685 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440611 5.902382 4.274318 2.218421 19 C 4.436256 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802543 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604571 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084474 2.796288 5.178005 6.524047 24 C 4.936318 5.562484 7.038333 5.324950 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165913 6.696815 8.332076 6.600555 4.727165 27 C 5.215391 5.817193 7.052322 5.366780 4.118164 28 C 7.356753 7.825351 9.435242 7.674173 5.974061 29 C 6.577242 7.084439 8.321749 6.637867 5.503195 30 C 7.538503 7.999559 9.435851 7.695203 6.303438 31 C 8.912710 9.321918 10.734789 9.000636 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831089 4.230370 3.117165 35 H 2.163891 4.179222 3.540498 1.090952 2.740788 36 H 2.170751 4.235654 2.695548 1.093017 3.440418 37 H 2.163321 4.699202 4.010184 1.093050 2.718605 38 H 3.219251 2.407961 2.730382 3.777447 3.744239 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618063 6.463662 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912440 6.384239 5.611312 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009793 7.273817 6.979393 45 H 6.352767 6.869986 8.599353 6.909081 4.857623 46 H 4.561169 5.220482 6.206699 4.603984 3.709171 47 H 8.296814 8.726559 10.419214 8.650229 6.871337 48 H 7.040633 7.519307 8.571949 6.966087 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287341 6.818523 4.491424 4.968088 22 C 6.653074 7.288291 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159366 25 C 4.869838 4.320260 7.246762 5.536078 5.045458 26 C 9.122218 9.148242 2.509674 10.487172 10.513428 27 C 8.110636 7.571607 2.480084 9.410845 8.942279 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431078 8.739444 3.759510 10.714048 10.099487 30 C 10.461343 9.964243 4.270470 11.783217 11.337533 31 C 11.806488 11.181521 5.699102 13.113759 12.544874 32 H 2.737055 3.849671 4.306280 3.965768 4.815730 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891707 4.126897 4.774072 4.169123 5.121121 35 H 4.555610 3.838194 4.085090 5.574616 4.989628 36 H 3.359773 2.996229 5.340808 4.140542 3.838753 37 H 4.536611 4.625541 4.294869 5.497354 5.570176 38 H 4.016865 2.900670 4.922069 5.071809 4.220002 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779960 7.091253 4.347837 5.340094 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756529 4.869187 7.952465 6.317571 5.499395 45 H 9.245053 9.539793 2.743335 10.612909 10.879472 46 H 7.347840 6.611927 2.666417 8.602720 7.970684 47 H 11.248747 11.171930 4.654449 12.614971 12.548757 48 H 9.771312 8.822294 4.627364 10.999161 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812708 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589197 7.940981 0.000000 26 C 8.862150 3.026626 11.096591 1.402549 9.064202 27 C 7.970169 3.773516 9.753590 1.402124 7.743768 28 C 9.899355 4.409307 12.200117 2.423994 9.888176 29 C 9.106576 4.955319 10.987191 2.424555 8.688532 30 C 10.014657 5.216015 12.155829 2.801069 9.721277 31 C 11.241112 6.621021 13.425775 4.229720 10.797827 32 H 4.930325 4.212155 4.836411 5.685531 6.023366 33 H 3.204256 3.815502 6.126467 4.642661 3.869750 34 H 2.645209 4.589949 5.111004 6.037908 4.133856 35 H 6.389544 4.861603 5.729216 4.885458 6.511148 36 H 6.128666 5.779456 4.317202 6.388270 6.558665 37 H 6.990753 4.636518 5.931935 5.352023 7.578437 38 H 3.677785 5.656147 5.121139 5.612098 3.142318 39 H 4.678443 7.270166 3.372959 7.412483 4.269615 40 H 4.999992 8.506776 2.161903 9.977058 6.282065 41 H 5.756062 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932734 5.129931 8.201098 3.147972 43 H 7.601878 1.080651 9.814571 2.947165 8.461411 44 H 3.133818 8.477080 6.176575 8.506067 1.081399 45 H 9.018600 2.730279 11.340672 2.164135 9.447487 46 H 7.359685 4.036572 8.847537 2.145799 7.026523 47 H 10.755766 5.070229 13.190918 3.407444 10.804892 48 H 9.430077 5.897184 11.140165 3.408206 8.785136 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515530 8.387994 33 H 5.722992 4.950954 6.823963 6.188626 7.029300 34 H 7.064721 6.497754 8.284419 7.805208 8.616524 35 H 6.221849 4.672680 7.160937 5.858533 7.009844 36 H 7.681644 6.353279 8.739098 7.592301 8.704875 37 H 6.510051 5.542129 7.606024 6.792165 7.733729 38 H 6.935845 5.266448 7.790160 6.342394 7.536042 39 H 8.799235 7.013713 9.684902 8.089063 9.373509 40 H 11.144193 10.235112 12.380563 11.565740 12.578982 41 H 11.211404 9.484432 12.144835 10.563663 11.854744 42 H 9.182166 8.519730 10.299919 9.712198 10.545953 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628464 8.158817 10.340785 8.982157 10.048055 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346532 3.260660 0.000000 34 H 9.978134 2.602799 1.779958 0.000000 35 H 8.251247 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712834 4.525492 1.776459 37 H 9.042153 2.476301 4.854053 4.871676 1.774444 38 H 8.703366 4.031756 2.589335 3.459933 3.477962 39 H 10.522049 4.307731 4.524261 4.585402 3.528862 40 H 13.936270 4.492660 6.144199 4.648946 6.446972 41 H 12.999041 5.794672 6.597300 6.122060 5.549823 42 H 11.818771 4.889798 3.589301 2.545015 6.822227 43 H 6.631451 5.145561 4.654404 5.370172 5.918746 44 H 11.027694 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837413 5.915409 7.075662 6.690380 46 H 4.597038 5.568317 4.474305 5.998601 3.809732 47 H 2.673509 8.950709 7.707130 9.120087 8.182316 48 H 2.674384 8.044792 6.687085 8.335580 6.072934 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415591 0.000000 40 H 4.946925 6.145436 6.049635 4.949997 0.000000 41 H 4.506562 6.274903 4.770414 2.500501 4.298466 42 H 6.392522 7.163950 4.507653 5.346117 4.635671 43 H 6.816070 5.598816 6.649557 8.330701 9.346440 44 H 7.242014 8.324910 3.666386 4.653245 7.098184 45 H 7.995436 6.727337 7.455609 9.302923 11.180917 46 H 5.518171 4.924187 4.365698 5.997828 9.479401 47 H 9.726731 8.522564 8.816999 10.741562 13.283001 48 H 7.835605 7.201622 6.436619 8.065919 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778466 4.165007 9.283896 0.000000 45 H 11.649231 9.215926 2.257411 10.094331 0.000000 46 H 8.466172 7.973109 4.789494 7.416552 4.295727 47 H 13.195580 11.109047 4.704660 11.264544 2.453956 48 H 10.508262 10.124981 6.341302 8.960018 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476640706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3045 1654. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000541 -0.000002575 -0.000001730 2 9 0.000000394 -0.000001865 -0.000000352 3 9 -0.000000210 0.000001113 0.000000330 4 8 -0.000000214 0.000001189 0.000000507 5 7 0.000000031 -0.000000840 0.000002501 6 7 0.000000142 -0.000000164 -0.000001239 7 7 -0.000000161 0.000000270 0.000003038 8 7 -0.000000064 -0.000000890 0.000004355 9 7 -0.000000350 0.000001948 -0.000000592 10 6 -0.000000002 0.000000079 0.000000148 11 6 0.000000106 -0.000000320 -0.000001263 12 6 0.000000160 -0.000001053 0.000001117 13 6 -0.000000091 0.000000331 0.000000209 14 6 -0.000000073 0.000000855 -0.000002255 15 6 0.000000212 -0.000000812 -0.000001295 16 6 0.000000080 -0.000000631 -0.000000017 17 6 -0.000000327 0.000001579 0.000000483 18 6 0.000000194 -0.000001036 -0.000001417 19 6 0.000000126 -0.000000398 0.000000027 20 6 -0.000000393 0.000001865 0.000000548 21 6 0.000000190 -0.000001462 0.000003275 22 6 0.000000487 -0.000002174 -0.000001626 23 6 -0.000000193 0.000000873 0.000000233 24 6 0.000000116 -0.000000357 -0.000001204 25 6 -0.000000185 0.000000264 0.000004332 26 6 0.000000236 -0.000001055 -0.000001430 27 6 -0.000000181 0.000000941 -0.000000800 28 6 0.000000130 -0.000000500 -0.000001178 29 6 -0.000000362 0.000001547 -0.000000687 30 6 -0.000000155 0.000000838 -0.000000886 31 6 -0.000000118 0.000001489 -0.000000790 32 1 0.000000265 -0.000001093 -0.000001596 33 1 0.000000177 -0.000001183 0.000001167 34 1 0.000000348 -0.000002012 0.000000823 35 1 -0.000000237 0.000001639 -0.000001945 36 1 -0.000000150 0.000001260 -0.000002198 37 1 0.000000010 0.000000573 -0.000003245 38 1 -0.000000285 0.000001239 0.000001509 39 1 -0.000000476 0.000002343 0.000000686 40 1 0.000000222 -0.000001180 -0.000000213 41 1 -0.000000574 0.000002844 0.000000760 42 1 0.000000338 -0.000002402 0.000002962 43 1 0.000000642 -0.000003038 -0.000001808 44 1 -0.000000369 0.000000962 0.000004998 45 1 0.000000465 -0.000002045 -0.000001798 46 1 -0.000000248 0.000001484 -0.000000605 47 1 0.000000273 -0.000001002 -0.000001490 48 1 -0.000000467 0.000002561 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001362 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 0.000000024 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 4.27D-11 DEPred=-1.88D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00087 0.00207 0.00290 0.00361 0.00552 Eigenvalues --- 0.00630 0.00989 0.01262 0.01459 0.01513 Eigenvalues --- 0.01807 0.01894 0.01968 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02171 0.02174 0.02185 Eigenvalues --- 0.02187 0.02206 0.02211 0.02223 0.02239 Eigenvalues --- 0.02250 0.02269 0.02278 0.02296 0.02468 Eigenvalues --- 0.02520 0.02536 0.02900 0.03087 0.03910 Eigenvalues --- 0.04858 0.04942 0.05528 0.05619 0.05701 Eigenvalues --- 0.05806 0.05868 0.06487 0.06685 0.06874 Eigenvalues --- 0.07327 0.08125 0.08560 0.09324 0.12610 Eigenvalues --- 0.14592 0.15225 0.15649 0.15959 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16040 0.16101 0.16232 0.16858 0.17283 Eigenvalues --- 0.17876 0.18932 0.19944 0.22025 0.22285 Eigenvalues --- 0.22746 0.23027 0.23366 0.23906 0.24220 Eigenvalues --- 0.24414 0.24672 0.24883 0.24942 0.25033 Eigenvalues --- 0.25079 0.25599 0.25864 0.26547 0.27481 Eigenvalues --- 0.27873 0.28732 0.29333 0.30362 0.31084 Eigenvalues --- 0.32141 0.33015 0.33997 0.34460 0.34505 Eigenvalues --- 0.34525 0.34584 0.34806 0.35096 0.35364 Eigenvalues --- 0.35403 0.35412 0.35447 0.35502 0.35547 Eigenvalues --- 0.35549 0.35624 0.35793 0.35986 0.36033 Eigenvalues --- 0.36539 0.41352 0.41824 0.42477 0.42755 Eigenvalues --- 0.42983 0.44814 0.45238 0.45718 0.46387 Eigenvalues --- 0.46747 0.47127 0.47606 0.47662 0.47905 Eigenvalues --- 0.48764 0.48910 0.49708 0.50604 0.52292 Eigenvalues --- 0.53482 0.54279 0.56203 0.56969 0.61848 Eigenvalues --- 0.63847 0.66470 1.26685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.13674703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.66854601D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 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-0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 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-0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00001 -0.00001 -0.91715 D31 1.24912 -0.00000 0.00000 -0.00001 -0.00001 1.24912 D32 -2.98516 -0.00000 0.00000 -0.00001 -0.00001 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98773 D34 -0.82146 -0.00000 0.00000 -0.00001 -0.00001 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00001 -0.00001 1.22743 D36 1.17939 0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93753 0.00000 0.00000 -0.00001 -0.00001 -2.93754 D38 -0.88864 0.00000 0.00000 -0.00001 -0.00001 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14075 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16580 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00002 -0.00002 1.92639 D64 -1.24222 -0.00000 0.00000 -0.00002 -0.00002 -1.24224 D65 -2.17897 -0.00000 0.00000 -0.00002 -0.00002 -2.17899 D66 0.93558 -0.00000 0.00000 -0.00002 -0.00002 0.93556 D67 -0.11184 -0.00000 0.00000 -0.00002 -0.00002 -0.11186 D68 3.00272 -0.00000 0.00000 -0.00002 -0.00002 3.00270 D69 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04979 -0.00000 0.00000 -0.00007 -0.00007 -3.04986 D90 0.09235 -0.00000 0.00000 -0.00007 -0.00007 0.09228 D91 0.09604 -0.00000 0.00000 -0.00007 -0.00007 0.09596 D92 -3.04501 -0.00000 0.00000 -0.00007 -0.00007 -3.04508 D93 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.151896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706899 2.571203 2 9 0 -3.564566 -1.105321 1.741165 3 9 0 -7.000132 -1.093523 -1.430094 4 8 0 -0.861769 0.275501 -1.258424 5 7 0 -2.122312 2.034145 0.721377 6 7 0 1.547176 -1.025368 0.236485 7 7 0 -1.818840 2.733231 -0.392160 8 7 0 -3.501177 3.733161 0.724274 9 7 0 8.640349 0.951384 -1.672340 10 6 0 -1.551566 -0.213995 -0.138217 11 6 0 -0.886394 -1.566799 0.263275 12 6 0 -1.423461 0.801867 1.019798 13 6 0 -3.028291 -0.454894 -0.473745 14 6 0 -0.802936 -2.518176 -0.931507 15 6 0 0.476649 -1.387757 0.874394 16 6 0 -3.962203 -0.885177 0.468902 17 6 0 -3.505770 -0.253404 -1.770221 18 6 0 2.647602 -0.971228 1.061107 19 6 0 -5.297946 -1.106807 0.179762 20 6 0 -4.837863 -0.462820 -2.111789 21 6 0 -3.127370 2.640791 1.370108 22 6 0 2.399823 -1.308845 2.368513 23 6 0 -5.713303 -0.886413 -1.124692 24 6 0 3.942196 -0.567593 0.494657 25 6 0 -2.675528 3.740232 -0.346786 26 6 0 5.121645 -0.596108 1.253097 27 6 0 4.007558 -0.140668 -0.839289 28 6 0 6.330157 -0.206233 0.701565 29 6 0 5.211360 0.250850 -1.402141 30 6 0 6.381977 0.221124 -0.632901 31 6 0 7.627033 0.623670 -1.206346 32 1 0 -1.531037 -2.011384 1.027980 33 1 0 -0.364672 1.030354 1.166976 34 1 0 -1.837367 0.404573 1.946603 35 1 0 -0.144505 -2.104942 -1.696936 36 1 0 -1.792991 -2.678362 -1.366041 37 1 0 -0.405627 -3.485373 -0.613020 38 1 0 -1.054409 1.230741 -1.320744 39 1 0 -2.797406 0.069870 -2.524663 40 1 0 -5.986397 -1.439297 0.947399 41 1 0 -5.196556 -0.303439 -3.122341 42 1 0 -3.541998 2.262146 2.294090 43 1 0 3.082638 -1.341119 3.205489 44 1 0 -2.695552 4.502747 -1.113331 45 1 0 5.102657 -0.931926 2.284650 46 1 0 3.095852 -0.120000 -1.425711 47 1 0 7.237109 -0.232897 1.296033 48 1 0 5.251807 0.581195 -2.434690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602951 4.267238 6.291518 0.000000 5 N 5.065145 3.602265 6.180960 2.932816 0.000000 6 N 2.560107 5.329200 8.708537 3.119300 4.802175 7 N 5.923235 4.725793 6.524350 2.776120 1.349363 8 N 7.145665 4.944593 6.338838 4.780480 2.188135 9 N 9.346872 12.839082 15.775456 9.535114 11.078679 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662760 2.956699 6.379164 2.404757 1.447742 13 C 5.009916 2.369910 4.134969 2.417234 2.905930 14 C 3.915662 4.094623 6.378359 2.813355 5.019602 15 C 1.747746 4.142763 7.829400 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459968 17 C 6.249382 3.613731 3.609994 2.744525 3.654435 18 C 2.535797 6.250720 9.964929 4.387510 5.647987 19 C 6.529319 2.332935 2.342915 4.864034 4.499286 20 C 7.394559 4.108449 2.353276 4.133119 4.651438 21 C 5.946695 3.789747 6.065024 4.199611 1.341273 22 C 1.711199 6.000744 10.140757 5.128626 5.859893 23 C 7.488704 3.588611 1.338692 4.990522 4.983256 24 C 3.976587 7.628527 11.122762 5.182874 6.602931 25 C 7.064427 5.350637 6.575784 4.015615 2.087523 26 C 4.701110 8.714803 12.425153 6.547418 7.725016 27 C 4.970870 8.057690 11.064639 4.905019 6.688856 28 C 6.075240 9.989729 13.528779 7.469767 8.744365 29 C 6.288261 9.420003 12.285303 6.074879 7.840422 30 C 6.762083 10.311613 13.470140 7.270907 8.800230 31 C 8.186767 11.701672 14.729317 8.496099 10.037694 32 H 2.769124 2.337696 6.065938 3.302334 4.099989 33 H 3.271444 3.889746 7.435385 2.588334 2.072547 34 H 3.395928 2.303303 6.348269 3.352708 2.058610 35 H 4.378576 4.951424 6.934970 2.524533 5.185749 36 H 4.785607 3.907386 5.443358 3.099041 5.164638 37 H 3.825309 4.602796 7.062299 3.843018 5.932344 38 H 5.198605 4.597104 6.384809 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322141 3.853687 40 H 6.932521 2.570383 2.607622 5.836781 5.200677 41 H 8.350051 5.192312 2.596309 4.753919 5.448802 42 H 5.850967 3.412634 6.090053 4.873474 2.130943 43 H 2.446806 6.810666 11.100098 6.172384 6.682418 44 H 7.999577 6.352462 7.067389 4.610144 3.128699 45 H 4.432396 8.685978 12.661080 7.041707 7.965022 46 H 4.899612 7.440507 10.142814 3.980850 6.039831 47 H 6.775535 10.845988 14.521415 8.507382 9.647200 48 H 7.111894 9.900028 12.406608 6.233206 8.151654 6 7 8 9 10 6 N 0.000000 7 N 5.084519 0.000000 8 N 6.954669 2.253119 0.000000 9 N 7.606857 10.686837 12.684586 0.000000 10 C 3.225048 2.970196 4.486080 10.372405 0.000000 11 C 2.493216 4.448518 5.927832 10.042245 1.560042 12 C 3.574501 2.424896 3.605097 10.418745 1.545763 13 C 4.665273 3.410803 4.381630 11.814035 1.533404 14 C 3.019223 5.375894 7.007235 10.087731 2.549315 15 C 1.297799 4.884257 6.486096 8.865858 2.552794 16 C 5.516061 4.292821 4.648312 12.914418 2.574927 17 C 5.491363 3.696590 4.702683 12.206118 2.546351 18 C 1.376179 5.981982 7.749337 6.861573 4.432245 19 C 6.845842 5.213173 5.191355 14.210648 3.864400 20 C 6.826388 4.720844 5.237961 13.559325 3.841438 21 C 6.047910 2.196903 1.322915 12.271504 3.592771 22 C 2.313635 6.461951 7.933925 7.770540 4.805816 23 C 7.388279 5.367054 5.445424 14.481186 4.329588 24 C 2.452006 6.698613 8.599594 5.392199 5.541389 25 C 6.393933 1.322884 1.352374 11.729614 4.116151 26 C 3.740935 7.871576 9.663089 4.830547 6.827410 27 C 2.827271 6.511999 8.592578 4.832112 5.603637 28 C 4.874853 8.731714 10.591245 3.508915 7.926340 29 C 4.211896 7.523695 9.620626 3.510231 6.895706 30 C 5.068024 8.580328 10.576061 2.591131 7.960851 31 C 6.462643 9.712758 11.714662 1.162478 9.278431 32 H 3.327775 4.960948 6.080583 10.932833 2.142672 33 H 2.957528 2.728608 4.163991 9.442371 2.158854 34 H 4.052699 3.300425 3.916868 11.098572 2.193349 35 H 2.786643 5.283347 7.156323 9.301365 2.825793 36 H 4.056746 5.498586 6.956648 11.050948 2.763864 37 H 3.253724 6.380987 7.967310 10.130975 3.498647 38 H 3.779317 1.924604 4.053502 9.705154 1.932045 39 H 5.262973 3.549459 4.946776 11.503294 2.706995 40 H 7.578355 6.047557 5.742859 15.050585 4.727330 41 H 7.568410 5.299455 5.827941 13.969146 4.711576 42 H 6.398530 3.226009 2.151714 12.878675 4.001151 43 H 3.357428 7.319008 8.674754 7.741895 5.824656 44 H 7.098085 2.102356 2.148974 11.892322 4.950475 45 H 4.104285 8.276824 9.910792 5.632042 7.117893 46 H 2.445605 5.776102 7.936629 5.652445 4.823378 47 H 5.841745 9.677713 11.461559 3.490393 8.904956 48 H 4.841541 7.667936 9.824901 3.492912 7.224404 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566686 3.637831 1.396221 3.624631 4.913289 18 C 3.671562 4.440623 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740655 4.802542 2.440860 4.679550 6.165780 21 C 4.893963 2.531337 3.604564 6.108631 5.428065 22 C 3.911239 4.570738 6.186444 4.755027 2.436640 23 C 5.068376 5.084473 2.796288 5.177999 6.524048 24 C 4.936318 5.562506 7.038338 5.324942 3.581464 25 C 5.633627 3.474077 4.211845 6.558671 6.141968 26 C 6.165916 6.696804 8.332070 6.600569 4.727168 27 C 5.215387 5.817263 7.052343 5.366741 4.118162 28 C 7.356755 7.825352 9.435240 7.674179 5.974063 29 C 6.577238 7.084509 8.321769 6.637828 5.503193 30 C 7.538502 7.999596 9.435861 7.695187 6.303438 31 C 8.912709 9.321959 10.734801 9.000618 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463061 4.145814 2.576952 34 H 2.761205 1.090013 2.831090 4.230370 3.117170 35 H 2.163891 4.179224 3.540491 1.090952 2.740789 36 H 2.170751 4.235655 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718604 38 H 3.219251 2.407960 2.730381 3.777450 3.744236 39 H 3.755430 3.871273 2.129542 3.635112 4.939403 40 H 5.147263 5.084136 3.426236 5.618055 6.463664 41 H 5.624587 5.710978 3.426277 5.385974 7.023881 42 H 5.083037 2.871313 3.912431 6.384232 5.611315 43 H 4.945782 5.447436 7.187879 5.796368 3.496763 44 H 6.481319 4.457014 5.009790 7.273818 6.979394 45 H 6.352775 6.869943 8.599339 6.909117 4.857629 46 H 4.561161 5.220589 6.206732 4.603916 3.709167 47 H 8.296818 8.726541 10.419206 8.650247 6.871339 48 H 7.040626 7.519401 8.571979 6.966031 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811437 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733841 4.287332 6.818539 4.491416 4.968078 22 C 6.653074 7.288286 1.372840 8.005442 8.554120 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791058 1.469612 9.261217 9.159366 25 C 4.869834 4.320254 7.246774 5.536074 5.045450 26 C 9.122216 9.148235 2.509675 10.487171 10.513422 27 C 8.110657 7.571621 2.480084 9.410860 8.942287 28 C 10.317353 10.141865 3.778320 11.674592 11.519786 29 C 9.431098 8.739457 3.759510 10.714064 10.099495 30 C 10.461354 9.964247 4.270471 11.783226 11.337534 31 C 11.806501 11.181526 5.699103 13.113769 12.544876 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487945 3.618195 5.466190 5.743631 34 H 2.891709 4.126898 4.774084 4.169125 5.121122 35 H 4.555601 3.838186 4.085091 5.574605 4.989617 36 H 3.359764 2.996230 5.340807 4.140532 3.838751 37 H 4.536608 4.625541 4.294861 5.497351 5.570176 38 H 4.016865 2.900670 4.922070 5.071809 4.220002 39 H 3.351164 1.084190 6.602253 3.866676 2.148880 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662448 4.779950 7.091270 4.347825 5.340082 43 H 7.571431 8.327540 2.219110 8.913142 9.580145 44 H 5.756526 4.869181 7.952476 6.317566 5.499388 45 H 9.245043 9.539780 2.743337 10.612902 10.879461 46 H 7.347871 6.611952 2.666417 8.602743 7.970700 47 H 11.248742 11.171920 4.654449 12.614967 12.548747 48 H 9.771340 8.822315 4.627364 10.999182 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035102 8.843288 0.000000 24 C 7.812740 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589191 7.941011 0.000000 26 C 8.862137 3.026626 11.096588 1.402549 9.064181 27 C 7.970267 3.773519 9.753601 1.402124 7.743874 28 C 9.899360 4.409308 12.200114 2.423995 9.888174 29 C 9.106679 4.955322 10.987202 2.424555 8.688646 30 C 10.014715 5.216018 12.155833 2.801070 9.721336 31 C 11.241178 6.621024 13.425781 4.229721 10.797897 32 H 4.930321 4.212155 4.836414 5.685530 6.023365 33 H 3.204258 3.815492 6.126466 4.642689 3.869751 34 H 2.645208 4.589945 5.111006 6.037930 4.133856 35 H 6.389540 4.861610 5.729205 4.885453 6.511147 36 H 6.128660 5.779460 4.317195 6.388264 6.558665 37 H 6.990749 4.636525 5.931933 5.352005 7.578436 38 H 3.677784 5.656133 5.121139 5.612108 3.142318 39 H 4.678435 7.270160 3.372959 7.412482 4.269609 40 H 4.999984 8.506778 2.161903 9.977064 6.282061 41 H 5.756051 9.426840 2.144175 9.832052 5.514577 42 H 1.081217 6.932731 5.129918 8.201131 3.147973 43 H 7.601870 1.080651 9.814570 2.947166 8.461398 44 H 3.133819 8.477069 6.176569 8.506096 1.081399 45 H 9.018539 2.730277 11.340665 2.164136 9.447417 46 H 7.359828 4.036576 8.847554 2.145799 7.026685 47 H 10.755743 5.070228 13.190912 3.407444 10.804859 48 H 9.430220 5.897188 11.140180 3.408207 8.785300 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722978 4.951039 6.823965 6.188709 7.029345 34 H 7.064713 6.497818 8.284423 7.805272 8.616560 35 H 6.221866 4.672639 7.160946 5.858493 7.009830 36 H 7.681657 6.353245 8.739104 7.592266 8.704861 37 H 6.510068 5.542062 7.606029 6.792099 7.733697 38 H 6.935826 5.266505 7.790151 6.342450 7.536066 39 H 8.799226 7.013726 9.684895 8.089076 9.373511 40 H 11.144193 10.235128 12.380565 11.565756 12.578992 41 H 11.211396 9.484437 12.144827 10.563666 11.854742 42 H 9.182157 8.519823 10.299927 9.712297 10.546010 43 H 2.919662 4.319351 4.254878 5.319405 5.297120 44 H 9.628441 8.158926 10.340781 8.982277 10.048116 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346581 3.260659 0.000000 34 H 9.978175 2.602797 1.779958 0.000000 35 H 8.251230 3.058823 4.252122 4.736964 0.000000 36 H 9.983274 2.498963 4.712838 4.525491 1.776459 37 H 9.042118 2.476303 4.854055 4.871676 1.774444 38 H 8.703394 4.031756 2.589332 3.459933 3.477963 39 H 10.522052 4.307735 4.524259 4.585404 3.528856 40 H 13.936282 4.492662 6.144199 4.648948 6.446961 41 H 12.999039 5.794676 6.597299 6.122061 5.549812 42 H 11.818838 4.889791 3.589304 2.545014 6.822222 43 H 6.631456 5.145561 4.654392 5.370166 5.918754 44 H 11.027767 6.955229 4.763435 5.186011 7.107038 45 H 4.580329 6.837423 5.915356 7.075623 6.690419 46 H 4.597039 5.568307 4.474435 5.998694 3.809655 47 H 2.673509 8.950713 7.707110 9.120073 8.182337 48 H 2.674384 8.044783 6.687196 8.335666 6.072874 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812850 0.000000 39 H 3.147067 4.691987 2.415591 0.000000 40 H 4.946913 6.145432 6.049635 4.949997 0.000000 41 H 4.506563 6.274903 4.770413 2.500500 4.298466 42 H 6.392512 7.163944 4.507651 5.346109 4.635660 43 H 6.816073 5.598823 6.649542 8.330693 9.346443 44 H 7.242016 8.324911 3.666387 4.653239 7.098180 45 H 7.995470 6.727390 7.455566 9.302908 11.180912 46 H 5.518112 4.924080 4.365798 5.997853 9.479423 47 H 9.726749 8.522587 8.816974 10.741549 13.282999 48 H 7.835553 7.201529 6.436704 8.065940 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217517 0.000000 43 H 10.472023 7.596050 0.000000 44 H 5.778458 4.165007 9.283881 0.000000 45 H 11.649221 9.215870 2.257401 10.094257 0.000000 46 H 8.466183 7.973243 4.789501 7.416720 4.295727 47 H 13.195569 11.109029 4.704658 11.264507 2.453954 48 H 10.508270 10.125116 6.341310 8.960194 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471703371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2486 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3074 1979. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000404 -0.000002416 -0.000001886 2 9 0.000000342 -0.000001844 -0.000000416 3 9 -0.000000180 0.000001112 0.000000369 4 8 -0.000000248 0.000001043 0.000000356 5 7 0.000000031 -0.000000924 0.000002451 6 7 0.000000301 -0.000000140 -0.000001305 7 7 0.000000070 0.000000330 0.000003021 8 7 0.000000101 -0.000000656 0.000004409 9 7 -0.000000261 0.000002008 -0.000000618 10 6 0.000000166 0.000000054 0.000000235 11 6 0.000000086 -0.000000355 -0.000001173 12 6 0.000000149 -0.000000943 0.000001162 13 6 -0.000000123 0.000000382 -0.000000079 14 6 -0.000000057 0.000000748 -0.000002335 15 6 0.000000144 -0.000000931 -0.000001088 16 6 -0.000000047 -0.000000754 0.000000256 17 6 -0.000000344 0.000001579 0.000000479 18 6 -0.000000046 -0.000000925 -0.000001437 19 6 0.000000271 -0.000000381 0.000000170 20 6 -0.000000465 0.000001832 0.000000624 21 6 0.000000133 -0.000001485 0.000003227 22 6 0.000000677 -0.000002319 -0.000001548 23 6 -0.000000193 0.000000945 -0.000000031 24 6 0.000000200 -0.000000310 -0.000001182 25 6 -0.000000514 0.000000049 0.000004440 26 6 0.000000321 -0.000001084 -0.000001396 27 6 -0.000000182 0.000000994 -0.000000941 28 6 0.000000140 -0.000000550 -0.000001105 29 6 -0.000000338 0.000001571 -0.000000636 30 6 -0.000000082 0.000000902 -0.000000984 31 6 -0.000000397 0.000001358 -0.000000688 32 1 0.000000282 -0.000001052 -0.000001630 33 1 0.000000158 -0.000001168 0.000001195 34 1 0.000000328 -0.000002029 0.000000805 35 1 -0.000000227 0.000001667 -0.000001950 36 1 -0.000000136 0.000001289 -0.000002177 37 1 -0.000000025 0.000000606 -0.000003226 38 1 -0.000000289 0.000001318 0.000001487 39 1 -0.000000421 0.000002331 0.000000724 40 1 0.000000188 -0.000001189 -0.000000212 41 1 -0.000000584 0.000002836 0.000000758 42 1 0.000000301 -0.000002371 0.000002969 43 1 0.000000668 -0.000003063 -0.000001832 44 1 -0.000000335 0.000000922 0.000004995 45 1 0.000000460 -0.000002070 -0.000001834 46 1 -0.000000221 0.000001513 -0.000000576 47 1 0.000000278 -0.000001019 -0.000001505 48 1 -0.000000486 0.000002588 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000055 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= -1.96D-11 DEPred=-1.15D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00239 0.00282 0.00366 0.00545 Eigenvalues --- 0.00615 0.00989 0.01270 0.01444 0.01514 Eigenvalues --- 0.01807 0.01887 0.01956 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02165 0.02174 0.02184 Eigenvalues --- 0.02186 0.02205 0.02211 0.02221 0.02239 Eigenvalues --- 0.02251 0.02269 0.02278 0.02296 0.02469 Eigenvalues --- 0.02519 0.02533 0.02905 0.03133 0.03897 Eigenvalues --- 0.04828 0.04933 0.05523 0.05617 0.05700 Eigenvalues --- 0.05800 0.05865 0.06476 0.06686 0.06873 Eigenvalues --- 0.07341 0.08069 0.08543 0.09313 0.12539 Eigenvalues --- 0.14372 0.15081 0.15640 0.15959 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16042 0.16095 0.16226 0.16861 0.17274 Eigenvalues --- 0.17835 0.18892 0.20003 0.22018 0.22289 Eigenvalues --- 0.22743 0.22989 0.23369 0.23840 0.24220 Eigenvalues --- 0.24402 0.24672 0.24899 0.24954 0.25027 Eigenvalues --- 0.25067 0.25592 0.25863 0.26521 0.27493 Eigenvalues --- 0.27828 0.28759 0.29333 0.30315 0.31077 Eigenvalues --- 0.32138 0.33027 0.33986 0.34460 0.34497 Eigenvalues --- 0.34530 0.34572 0.34808 0.35088 0.35275 Eigenvalues --- 0.35399 0.35411 0.35436 0.35502 0.35545 Eigenvalues --- 0.35549 0.35625 0.35794 0.35960 0.36027 Eigenvalues --- 0.36513 0.41291 0.41794 0.42472 0.42753 Eigenvalues --- 0.42999 0.44799 0.45122 0.45730 0.46331 Eigenvalues --- 0.46747 0.47126 0.47624 0.47666 0.47880 Eigenvalues --- 0.48712 0.48875 0.49701 0.50564 0.52274 Eigenvalues --- 0.53443 0.54107 0.56185 0.56912 0.61735 Eigenvalues --- 0.63870 0.66545 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.65715949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34581 0.65419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000036 0.000004 NO Predicted change in Energy=-2.393360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706920 2.571203 2 9 0 -3.564563 -1.105306 1.741174 3 9 0 -7.000140 -1.093519 -1.430073 4 8 0 -0.861770 0.275479 -1.258437 5 7 0 -2.122297 2.034146 0.721355 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818825 2.733222 -0.392189 8 7 0 -3.501148 3.733175 0.724245 9 7 0 8.640335 0.951431 -1.672322 10 6 0 -1.551565 -0.214004 -0.138222 11 6 0 -0.886397 -1.566807 0.263280 12 6 0 -1.423453 0.801867 1.019784 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802943 -2.518193 -0.931496 15 6 0 0.476646 -1.387765 0.874398 16 6 0 -3.962203 -0.885170 0.468911 17 6 0 -3.505775 -0.253419 -1.770219 18 6 0 2.647599 -0.971236 1.061109 19 6 0 -5.297948 -1.106797 0.179777 20 6 0 -4.837870 -0.462832 -2.111782 21 6 0 -3.127346 2.640807 1.370086 22 6 0 2.399824 -1.308864 2.368513 23 6 0 -5.713308 -0.886413 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675505 3.740229 -0.346820 26 6 0 5.121650 -0.596161 1.253084 27 6 0 4.007541 -0.140604 -0.839266 28 6 0 6.330159 -0.206274 0.701555 29 6 0 5.211340 0.250926 -1.402114 30 6 0 6.381967 0.221147 -0.632891 31 6 0 7.627021 0.623706 -1.206332 32 1 0 -1.531042 -2.011384 1.027988 33 1 0 -0.364662 1.030349 1.166958 34 1 0 -1.837359 0.404582 1.946593 35 1 0 -0.144507 -2.104968 -1.696926 36 1 0 -1.792997 -2.678375 -1.366031 37 1 0 -0.405641 -3.485390 -0.613000 38 1 0 -1.054406 1.230720 -1.320763 39 1 0 -2.797411 0.069845 -2.524667 40 1 0 -5.986399 -1.439277 0.947419 41 1 0 -5.196566 -0.303459 -3.122334 42 1 0 -3.541973 2.262174 2.294073 43 1 0 3.082640 -1.341139 3.205487 44 1 0 -2.695526 4.502738 -1.113371 45 1 0 5.102670 -0.932034 2.284620 46 1 0 3.095828 -0.119896 -1.425675 47 1 0 7.237119 -0.232980 1.296010 48 1 0 5.251779 0.581322 -2.434648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065161 3.602266 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119297 4.802160 7 N 5.923251 4.725795 6.524353 2.776119 1.349364 8 N 7.145681 4.944599 6.338849 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535104 11.078638 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662775 2.956699 6.379164 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964929 4.387512 5.647979 19 C 6.529319 2.332935 2.342915 4.864034 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651441 21 C 5.946711 3.789753 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140756 5.128635 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122761 5.182872 6.602912 25 C 7.064443 5.350640 6.575791 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547427 7.725026 27 C 4.970870 8.057672 11.064634 4.904999 6.688796 28 C 6.075239 9.989725 13.528781 7.469772 8.744364 29 C 6.288260 9.419985 12.285299 6.074859 7.840359 30 C 6.762082 10.311601 13.470138 7.270900 8.800196 31 C 8.186766 11.701659 14.729316 8.496090 10.037655 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271461 3.889745 7.435385 2.588337 2.072547 34 H 3.395943 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524533 5.185750 36 H 4.785601 3.907393 5.443363 3.099034 5.164637 37 H 3.825296 4.602796 7.062300 3.843017 5.932344 38 H 5.198618 4.597104 6.384809 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322140 3.853689 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850982 3.412642 6.090062 4.873477 2.130943 43 H 2.446807 6.810664 11.100098 6.172393 6.682427 44 H 7.999593 6.352465 7.067397 4.610144 3.128699 45 H 4.432395 8.685983 12.661083 7.041725 7.965060 46 H 4.899610 7.440482 10.142806 3.980812 6.039740 47 H 6.775534 10.845988 14.521419 8.507393 9.647215 48 H 7.111893 9.900004 12.406602 6.233176 8.151567 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686792 12.684528 0.000000 10 C 3.225042 2.970196 4.486083 10.372393 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574487 2.424895 3.605097 10.418715 1.545763 13 C 4.665270 3.410804 4.381637 11.814027 1.533405 14 C 3.019229 5.375893 7.007239 10.087746 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648320 12.914409 2.574927 17 C 5.491362 3.696592 4.702692 12.206115 2.546351 18 C 1.376179 5.981975 7.749326 6.861573 4.432243 19 C 6.845839 5.213175 5.191365 14.210640 3.864400 20 C 6.826388 4.720846 5.237972 13.559324 3.841438 21 C 6.047894 2.196903 1.322916 12.271453 3.592774 22 C 2.313636 6.461960 7.933930 7.770538 4.805821 23 C 7.388278 5.367057 5.445435 14.481183 4.329588 24 C 2.452006 6.698595 8.599570 5.392198 5.541383 25 C 6.393918 1.322884 1.352374 11.729560 4.116152 26 C 3.740933 7.871588 9.663098 4.830547 6.827414 27 C 2.827274 6.511934 8.592505 4.832112 5.603616 28 C 4.874852 8.731715 10.591241 3.508915 7.926340 29 C 4.211898 7.523627 9.620547 3.510231 6.895685 30 C 5.068025 8.580293 10.576016 2.591131 7.960841 31 C 6.462643 9.712717 11.714609 1.162478 9.278419 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957510 2.728608 4.163989 9.442336 2.158854 34 H 4.052687 3.300425 3.916868 11.098543 2.193349 35 H 2.786646 5.283347 7.156327 9.301377 2.825795 36 H 4.056750 5.498583 6.956652 11.050960 2.763861 37 H 3.253737 6.380986 7.967313 10.131003 3.498647 38 H 3.779310 1.924603 4.053503 9.705132 1.932045 39 H 5.262973 3.549461 4.946783 11.503292 2.706995 40 H 7.578352 6.047559 5.742869 15.050577 4.727331 41 H 7.568411 5.299458 5.827952 13.969149 4.711577 42 H 6.398515 3.226009 2.151714 12.878625 4.001155 43 H 3.357428 7.319019 8.674762 7.741891 5.824662 44 H 7.098069 2.102355 2.148974 11.892264 4.950476 45 H 4.104281 8.276865 9.910834 5.632042 7.117906 46 H 2.445610 5.776000 7.936523 5.652445 4.823345 47 H 5.841744 9.677731 11.461574 3.490392 8.904963 48 H 4.841544 7.667838 9.824790 3.492912 7.224376 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562491 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696811 8.332074 6.600560 4.727166 27 C 5.215390 5.817216 7.052329 5.366767 4.118164 28 C 7.356754 7.825351 9.435241 7.674176 5.974062 29 C 6.577241 7.084462 8.321756 6.637854 5.503194 30 C 7.538503 7.999571 9.435855 7.695198 6.303438 31 C 8.912710 9.321931 10.734793 9.000630 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730382 3.777448 3.744238 39 H 3.755430 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352770 6.869971 8.599348 6.909093 4.857625 46 H 4.561166 5.220518 6.206710 4.603961 3.709169 47 H 8.296815 8.726552 10.419211 8.650235 6.871337 48 H 7.040630 7.519338 8.571959 6.966068 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287339 6.818528 4.491424 4.968085 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869839 4.320259 7.246765 5.536079 5.045457 26 C 9.122217 9.148240 2.509674 10.487171 10.513426 27 C 8.110643 7.571612 2.480084 9.410850 8.942282 28 C 10.317352 10.141869 3.778319 11.674591 11.519790 29 C 9.431084 8.739449 3.759510 10.714053 10.099490 30 C 10.461346 9.964244 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113762 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891707 4.126896 4.774076 4.169122 5.121120 35 H 4.555608 3.838193 4.085089 5.574613 4.989626 36 H 3.359770 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016866 2.900671 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662456 4.779958 7.091259 4.347834 5.340090 43 H 7.571431 8.327545 2.219110 8.913142 9.580149 44 H 5.756531 4.869187 7.952467 6.317572 5.499395 45 H 9.245049 9.539789 2.743336 10.612906 10.879468 46 H 7.347850 6.611936 2.666417 8.602727 7.970690 47 H 11.248745 11.171927 4.654449 12.614969 12.548754 48 H 9.771321 8.822301 4.627364 10.999168 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812718 2.537657 9.795538 0.000000 25 C 2.088218 7.656718 5.589197 7.940989 0.000000 26 C 8.862144 3.026626 11.096590 1.402549 9.064193 27 C 7.970201 3.773517 9.753594 1.402124 7.743802 28 C 9.899355 4.409307 12.200116 2.423994 9.888173 29 C 9.106609 4.955320 10.987195 2.424555 8.688568 30 C 10.014675 5.216016 12.155831 2.801069 9.721294 31 C 11.241132 6.621022 13.425777 4.229721 10.797847 32 H 4.930325 4.212155 4.836412 5.685531 6.023366 33 H 3.204257 3.815499 6.126466 4.642670 3.869750 34 H 2.645209 4.589949 5.111003 6.037916 4.133856 35 H 6.389544 4.861604 5.729214 4.885456 6.511149 36 H 6.128664 5.779457 4.317200 6.388268 6.558665 37 H 6.990752 4.636520 5.931933 5.352018 7.578437 38 H 3.677785 5.656142 5.121140 5.612100 3.142318 39 H 4.678441 7.270165 3.372959 7.412483 4.269614 40 H 4.999992 8.506776 2.161903 9.977060 6.282066 41 H 5.756059 9.426843 2.144175 9.832055 5.514585 42 H 1.081217 6.932734 5.129927 8.201108 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477076 6.176576 8.506074 1.081399 45 H 9.018578 2.730278 11.340670 2.164135 9.447461 46 H 7.359732 4.036573 8.847543 2.145799 7.026576 47 H 10.755756 5.070228 13.190916 3.407444 10.804878 48 H 9.430123 5.897186 11.140170 3.408207 8.785189 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072390 7.515528 8.387993 33 H 5.722986 4.950982 6.823963 6.188654 7.029315 34 H 7.064718 6.497776 8.284420 7.805230 8.616536 35 H 6.221854 4.672666 7.160939 5.858519 7.009839 36 H 7.681649 6.353267 8.739100 7.592289 8.704870 37 H 6.510058 5.542108 7.606028 6.792145 7.733720 38 H 6.935838 5.266466 7.790156 6.342412 7.536049 39 H 8.799233 7.013718 9.684901 8.089068 9.373510 40 H 11.144192 10.235117 12.380563 11.565745 12.578985 41 H 11.211402 9.484435 12.144833 10.563665 11.854744 42 H 9.182162 8.519760 10.299920 9.712230 10.545970 43 H 2.919663 4.319347 4.254877 5.319401 5.297117 44 H 9.628453 8.158851 10.340781 8.982194 10.048072 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346548 3.260659 0.000000 34 H 9.978148 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252119 4.736963 0.000000 36 H 9.983285 2.498965 4.712835 4.525491 1.776459 37 H 9.042144 2.476301 4.854054 4.871675 1.774444 38 H 8.703374 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307732 4.524261 4.585402 3.528862 40 H 13.936274 4.492660 6.144198 4.648946 6.446969 41 H 12.999041 5.794674 6.597300 6.122059 5.549822 42 H 11.818792 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654401 5.370172 5.918747 44 H 11.027715 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837417 5.915390 7.075649 6.690392 46 H 4.597039 5.568314 4.474349 5.998633 3.809705 47 H 2.673509 8.950710 7.707122 9.120082 8.182323 48 H 2.674384 8.044789 6.687122 8.335609 6.072914 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946921 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770414 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346114 4.635670 43 H 6.816070 5.598818 6.649553 8.330699 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098186 45 H 7.995448 6.727356 7.455594 9.302918 11.180915 46 H 5.518150 4.924152 4.365731 5.997837 9.479408 47 H 9.726737 8.522574 8.816989 10.741558 13.283000 48 H 7.835587 7.201593 6.436646 8.065927 11.908729 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778466 4.165007 9.283891 0.000000 45 H 11.649229 9.215906 2.257408 10.094303 0.000000 46 H 8.466176 7.973154 4.789496 7.416606 4.295727 47 H 13.195577 11.109039 4.704659 11.264527 2.453955 48 H 10.508266 10.125025 6.341305 8.960074 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474300603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3074 1979. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000002481 -0.000001736 2 9 0.000000375 -0.000001865 -0.000000297 3 9 -0.000000206 0.000001117 0.000000331 4 8 -0.000000275 0.000001159 0.000000506 5 7 -0.000000032 -0.000000801 0.000002568 6 7 0.000000115 -0.000000201 -0.000001258 7 7 -0.000000098 0.000000321 0.000003039 8 7 -0.000000010 -0.000000912 0.000004494 9 7 -0.000000349 0.000001939 -0.000000595 10 6 -0.000000013 0.000000052 0.000000184 11 6 0.000000089 -0.000000308 -0.000001300 12 6 0.000000168 -0.000001099 0.000001137 13 6 -0.000000064 0.000000343 0.000000174 14 6 -0.000000066 0.000000866 -0.000002257 15 6 0.000000203 -0.000000886 -0.000001312 16 6 0.000000074 -0.000000632 -0.000000092 17 6 -0.000000298 0.000001583 0.000000529 18 6 0.000000189 -0.000000943 -0.000001379 19 6 0.000000107 -0.000000398 0.000000012 20 6 -0.000000393 0.000001862 0.000000546 21 6 0.000000138 -0.000001467 0.000003247 22 6 0.000000504 -0.000002273 -0.000001598 23 6 -0.000000195 0.000000863 0.000000274 24 6 0.000000152 -0.000000337 -0.000001190 25 6 -0.000000215 0.000000207 0.000004218 26 6 0.000000251 -0.000001050 -0.000001446 27 6 -0.000000161 0.000000944 -0.000000808 28 6 0.000000141 -0.000000457 -0.000001272 29 6 -0.000000252 0.000001543 -0.000000657 30 6 -0.000000125 0.000000850 -0.000000901 31 6 -0.000000260 0.000001451 -0.000000721 32 1 0.000000278 -0.000001090 -0.000001599 33 1 0.000000180 -0.000001168 0.000001169 34 1 0.000000358 -0.000001994 0.000000815 35 1 -0.000000244 0.000001633 -0.000001938 36 1 -0.000000145 0.000001256 -0.000002196 37 1 0.000000015 0.000000567 -0.000003248 38 1 -0.000000278 0.000001253 0.000001483 39 1 -0.000000467 0.000002351 0.000000677 40 1 0.000000229 -0.000001178 -0.000000218 41 1 -0.000000576 0.000002845 0.000000749 42 1 0.000000360 -0.000002388 0.000002916 43 1 0.000000648 -0.000003044 -0.000001810 44 1 -0.000000373 0.000000979 0.000004986 45 1 0.000000461 -0.000002053 -0.000001788 46 1 -0.000000264 0.000001487 -0.000000613 47 1 0.000000253 -0.000001005 -0.000001497 48 1 -0.000000474 0.000002557 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001362 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 0.000000020 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= -4.50D-11 DEPred=-2.39D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00201 0.00289 0.00365 0.00553 Eigenvalues --- 0.00622 0.00991 0.01273 0.01464 0.01513 Eigenvalues --- 0.01806 0.01894 0.01969 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02170 0.02175 0.02185 Eigenvalues --- 0.02188 0.02207 0.02211 0.02225 0.02239 Eigenvalues --- 0.02251 0.02270 0.02278 0.02296 0.02473 Eigenvalues --- 0.02520 0.02535 0.02903 0.03107 0.03914 Eigenvalues --- 0.04867 0.04951 0.05529 0.05620 0.05702 Eigenvalues --- 0.05816 0.05867 0.06506 0.06687 0.06890 Eigenvalues --- 0.07357 0.08140 0.08559 0.09327 0.12611 Eigenvalues --- 0.14625 0.15226 0.15674 0.15960 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16043 0.16097 0.16242 0.16871 0.17279 Eigenvalues --- 0.17863 0.18923 0.19952 0.22019 0.22315 Eigenvalues --- 0.22753 0.23102 0.23390 0.23935 0.24223 Eigenvalues --- 0.24458 0.24677 0.24924 0.24948 0.25046 Eigenvalues --- 0.25088 0.25601 0.25864 0.26592 0.27494 Eigenvalues --- 0.27914 0.28797 0.29363 0.30416 0.31185 Eigenvalues --- 0.32225 0.33022 0.33992 0.34461 0.34511 Eigenvalues --- 0.34531 0.34575 0.34803 0.35094 0.35355 Eigenvalues --- 0.35402 0.35411 0.35455 0.35520 0.35546 Eigenvalues --- 0.35556 0.35624 0.35803 0.35979 0.36045 Eigenvalues --- 0.36500 0.41311 0.41792 0.42489 0.42821 Eigenvalues --- 0.43007 0.44899 0.45231 0.45752 0.46362 Eigenvalues --- 0.46752 0.47194 0.47628 0.47667 0.47979 Eigenvalues --- 0.48708 0.48914 0.49757 0.50575 0.52405 Eigenvalues --- 0.53475 0.54241 0.56266 0.56968 0.61784 Eigenvalues --- 0.63920 0.66521 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.57631529D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66523 0.33477 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 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 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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=-4.715935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706912 2.571203 2 9 0 -3.564565 -1.105312 1.741171 3 9 0 -7.000138 -1.093520 -1.430079 4 8 0 -0.861770 0.275485 -1.258433 5 7 0 -2.122302 2.034146 0.721362 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818829 2.733225 -0.392180 8 7 0 -3.501156 3.733172 0.724256 9 7 0 8.640340 0.951415 -1.672328 10 6 0 -1.551566 -0.214001 -0.138220 11 6 0 -0.886396 -1.566805 0.263278 12 6 0 -1.423456 0.801867 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802940 -2.518188 -0.931500 15 6 0 0.476647 -1.387762 0.874397 16 6 0 -3.962204 -0.885173 0.468908 17 6 0 -3.505774 -0.253414 -1.770220 18 6 0 2.647600 -0.971233 1.061108 19 6 0 -5.297948 -1.106801 0.179772 20 6 0 -4.837868 -0.462828 -2.111784 21 6 0 -3.127354 2.640803 1.370094 22 6 0 2.399824 -1.308858 2.368513 23 6 0 -5.713307 -0.886413 -1.124682 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675512 3.740230 -0.346808 26 6 0 5.121648 -0.596142 1.253089 27 6 0 4.007546 -0.140625 -0.839274 28 6 0 6.330159 -0.206260 0.701559 29 6 0 5.211347 0.250900 -1.402123 30 6 0 6.381970 0.221140 -0.632894 31 6 0 7.627025 0.623694 -1.206337 32 1 0 -1.531041 -2.011384 1.027985 33 1 0 -0.364666 1.030350 1.166964 34 1 0 -1.837362 0.404579 1.946596 35 1 0 -0.144505 -2.104959 -1.696929 36 1 0 -1.792995 -2.678370 -1.366035 37 1 0 -0.405636 -3.485385 -0.613007 38 1 0 -1.054407 1.230726 -1.320758 39 1 0 -2.797410 0.069853 -2.524665 40 1 0 -5.986399 -1.439284 0.947413 41 1 0 -5.196564 -0.303452 -3.122336 42 1 0 -3.541981 2.262166 2.294079 43 1 0 3.082639 -1.341133 3.205488 44 1 0 -2.695533 4.502741 -1.113358 45 1 0 5.102666 -0.931997 2.284630 46 1 0 3.095836 -0.119930 -1.425687 47 1 0 7.237116 -0.232952 1.296018 48 1 0 5.251788 0.581279 -2.434662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065155 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802165 7 N 5.923245 4.725795 6.524352 2.776120 1.349364 8 N 7.145675 4.944599 6.338847 4.780482 2.188135 9 N 9.346871 12.839073 15.775455 9.535108 11.078651 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662770 2.956699 6.379164 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417233 2.905932 14 C 3.915657 4.094626 6.378363 2.813353 5.019603 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133118 4.651440 21 C 5.946705 3.789752 6.065030 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128633 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182873 6.602918 25 C 7.064437 5.350640 6.575790 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547425 7.725022 27 C 4.970870 8.057679 11.064636 4.905006 6.688816 28 C 6.075239 9.989727 13.528781 7.469772 8.744364 29 C 6.288261 9.419991 12.285301 6.074867 7.840380 30 C 6.762082 10.311606 13.470139 7.270903 8.800207 31 C 8.186766 11.701664 14.729317 8.496094 10.037668 32 H 2.769123 2.337696 6.065936 3.302333 4.099990 33 H 3.271455 3.889745 7.435385 2.588337 2.072547 34 H 3.395937 2.303301 6.348267 3.352709 2.058610 35 H 4.378570 4.951428 6.934978 2.524533 5.185750 36 H 4.785603 3.907391 5.443362 3.099035 5.164637 37 H 3.825301 4.602796 7.062300 3.843017 5.932344 38 H 5.198614 4.597105 6.384809 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570383 2.607621 5.836781 5.200678 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850976 3.412641 6.090060 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172391 6.682425 44 H 7.999587 6.352465 7.067396 4.610144 3.128699 45 H 4.432395 8.685981 12.661083 7.041719 7.965047 46 H 4.899611 7.440491 10.142810 3.980826 6.039771 47 H 6.775534 10.845989 14.521418 8.507390 9.647210 48 H 7.111893 9.900013 12.406605 6.233187 8.151596 6 7 8 9 10 6 N 0.000000 7 N 5.084509 0.000000 8 N 6.954658 2.253119 0.000000 9 N 7.606857 10.686807 12.684546 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574491 2.424895 3.605097 10.418725 1.545763 13 C 4.665271 3.410804 4.381636 11.814030 1.533405 14 C 3.019227 5.375894 7.007238 10.087741 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292823 4.648319 12.914413 2.574927 17 C 5.491363 3.696591 4.702690 12.206116 2.546351 18 C 1.376179 5.981976 7.749329 6.861573 4.432244 19 C 6.845840 5.213175 5.191363 14.210643 3.864400 20 C 6.826389 4.720846 5.237970 13.559325 3.841438 21 C 6.047899 2.196903 1.322915 12.271470 3.592774 22 C 2.313636 6.461957 7.933927 7.770539 4.805820 23 C 7.388279 5.367056 5.445433 14.481185 4.329588 24 C 2.452006 6.698600 8.599577 5.392198 5.541385 25 C 6.393922 1.322884 1.352374 11.729578 4.116152 26 C 3.740934 7.871583 9.663094 4.830547 6.827413 27 C 2.827273 6.511955 8.592528 4.832112 5.603623 28 C 4.874852 8.731714 10.591241 3.508915 7.926340 29 C 4.211898 7.523649 9.620572 3.510231 6.895693 30 C 5.068025 8.580305 10.576030 2.591131 7.960845 31 C 6.462643 9.712731 11.714626 1.162478 9.278423 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442348 2.158854 34 H 4.052691 3.300425 3.916868 11.098553 2.193349 35 H 2.786645 5.283347 7.156327 9.301373 2.825795 36 H 4.056749 5.498584 6.956651 11.050956 2.763862 37 H 3.253733 6.380986 7.967313 10.130994 3.498647 38 H 3.779312 1.924604 4.053504 9.705140 1.932045 39 H 5.262973 3.549460 4.946782 11.503293 2.706995 40 H 7.578354 6.047559 5.742868 15.050580 4.727331 41 H 7.568411 5.299457 5.827950 13.969149 4.711577 42 H 6.398520 3.226009 2.151714 12.878641 4.001154 43 H 3.357428 7.319016 8.674759 7.741892 5.824660 44 H 7.098074 2.102355 2.148974 11.892282 4.950476 45 H 4.104282 8.276851 9.910818 5.632042 7.117902 46 H 2.445609 5.776034 7.936558 5.652445 4.823356 47 H 5.841744 9.677725 11.461567 3.490393 8.904961 48 H 4.841543 7.667871 9.824827 3.492912 7.224386 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570742 6.186446 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562496 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696809 8.332073 6.600563 4.727167 27 C 5.215389 5.817232 7.052334 5.366758 4.118163 28 C 7.356754 7.825351 9.435241 7.674177 5.974062 29 C 6.577240 7.084478 8.321761 6.637845 5.503194 30 C 7.538503 7.999580 9.435857 7.695195 6.303438 31 C 8.912710 9.321941 10.734796 9.000626 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831089 4.230370 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730382 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463664 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912437 6.384237 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009793 7.273818 6.979393 45 H 6.352771 6.869961 8.599345 6.909101 4.857626 46 H 4.561165 5.220542 6.206718 4.603946 3.709169 47 H 8.296816 8.726549 10.419210 8.650239 6.871338 48 H 7.040629 7.519360 8.571966 6.966056 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287337 6.818531 4.491422 4.968084 22 C 6.653074 7.288289 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261215 9.159366 25 C 4.869838 4.320258 7.246767 5.536078 5.045455 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110648 7.571616 2.480084 9.410854 8.942285 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431090 8.739452 3.759510 10.714057 10.099493 30 C 10.461349 9.964246 4.270470 11.783223 11.337535 31 C 11.806496 11.181525 5.699103 13.113765 12.544876 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891707 4.126896 4.774079 4.169123 5.121121 35 H 4.555607 3.838192 4.085089 5.574612 4.989625 36 H 3.359768 2.996230 5.340807 4.140537 3.838753 37 H 4.536608 4.625541 4.294866 5.497351 5.570176 38 H 4.016866 2.900670 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779956 7.091262 4.347833 5.340088 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756530 4.869186 7.952469 6.317572 5.499394 45 H 9.245047 9.539786 2.743336 10.612905 10.879466 46 H 7.347858 6.611942 2.666417 8.602733 7.970694 47 H 11.248745 11.171925 4.654449 12.614968 12.548752 48 H 9.771328 8.822307 4.627364 10.999173 10.148674 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812724 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589196 7.940996 0.000000 26 C 8.862141 3.026626 11.096590 1.402549 9.064188 27 C 7.970222 3.773518 9.753597 1.402124 7.743825 28 C 9.899355 4.409307 12.200116 2.423994 9.888172 29 C 9.106632 4.955321 10.987198 2.424555 8.688593 30 C 10.014688 5.216016 12.155832 2.801069 9.721308 31 C 11.241147 6.621022 13.425779 4.229721 10.797863 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815497 6.126466 4.642676 3.869750 34 H 2.645209 4.589948 5.111003 6.037921 4.133856 35 H 6.389544 4.861605 5.729212 4.885454 6.511149 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990752 4.636522 5.931934 5.352015 7.578437 38 H 3.677785 5.656140 5.121139 5.612103 3.142319 39 H 4.678439 7.270163 3.372959 7.412483 4.269612 40 H 4.999991 8.506777 2.161903 9.977062 6.282066 41 H 5.756057 9.426843 2.144175 9.832055 5.514583 42 H 1.081217 6.932733 5.129925 8.201115 3.147972 43 H 7.601874 1.080651 9.814571 2.947166 8.461404 44 H 3.133818 8.477073 6.176574 8.506080 1.081399 45 H 9.018564 2.730278 11.340668 2.164135 9.447445 46 H 7.359764 4.036574 8.847548 2.145799 7.026612 47 H 10.755751 5.070228 13.190915 3.407444 10.804871 48 H 9.430155 5.897187 11.140174 3.408207 8.785226 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722983 4.951001 6.823964 6.188673 7.029325 34 H 7.064717 6.497790 8.284421 7.805244 8.616545 35 H 6.221857 4.672656 7.160941 5.858510 7.009835 36 H 7.681651 6.353259 8.739101 7.592281 8.704867 37 H 6.510062 5.542093 7.606029 6.792130 7.733713 38 H 6.935834 5.266480 7.790154 6.342425 7.536055 39 H 8.799231 7.013721 9.684899 8.089071 9.373511 40 H 11.144193 10.235121 12.380564 11.565749 12.578987 41 H 11.211401 9.484436 12.144832 10.563666 11.854744 42 H 9.182160 8.519781 10.299921 9.712252 10.545983 43 H 2.919663 4.319348 4.254877 5.319403 5.297118 44 H 9.628448 8.158876 10.340780 8.982221 10.048086 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346559 3.260659 0.000000 34 H 9.978157 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498964 4.712835 4.525491 1.776459 37 H 9.042136 2.476301 4.854054 4.871676 1.774444 38 H 8.703381 4.031756 2.589335 3.459933 3.477963 39 H 10.522052 4.307733 4.524260 4.585402 3.528861 40 H 13.936277 4.492661 6.144199 4.648946 6.446967 41 H 12.999041 5.794675 6.597300 6.122059 5.549820 42 H 11.818807 4.889796 3.589302 2.545014 6.822226 43 H 6.631454 5.145561 4.654398 5.370171 5.918749 44 H 11.027732 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837419 5.915378 7.075641 6.690401 46 H 4.597039 5.568312 4.474378 5.998653 3.809688 47 H 2.673509 8.950711 7.707118 9.120079 8.182327 48 H 2.674384 8.044787 6.687147 8.335628 6.072900 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147063 4.691987 2.415591 0.000000 40 H 4.946920 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770414 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346113 4.635668 43 H 6.816071 5.598820 6.649550 8.330697 9.346442 44 H 7.242015 8.324911 3.666387 4.653243 7.098186 45 H 7.995455 6.727368 7.455585 9.302915 11.180914 46 H 5.518137 4.924129 4.365753 5.997843 9.479414 47 H 9.726741 8.522579 8.816985 10.741556 13.283000 48 H 7.835576 7.201572 6.436666 8.065932 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778464 4.165007 9.283888 0.000000 45 H 11.649226 9.215893 2.257405 10.094286 0.000000 46 H 8.466179 7.973183 4.789498 7.416643 4.295727 47 H 13.195575 11.109035 4.704659 11.264519 2.453955 48 H 10.508268 10.125056 6.341306 8.960113 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472747612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3339. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2847 845. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3339. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000536 -0.000002540 -0.000001772 2 9 0.000000385 -0.000001858 -0.000000347 3 9 -0.000000206 0.000001116 0.000000335 4 8 -0.000000238 0.000001188 0.000000495 5 7 0.000000066 -0.000000854 0.000002481 6 7 0.000000117 -0.000000169 -0.000001245 7 7 -0.000000187 0.000000286 0.000003064 8 7 -0.000000044 -0.000000849 0.000004375 9 7 -0.000000290 0.000001972 -0.000000619 10 6 0.000000012 0.000000069 0.000000174 11 6 0.000000113 -0.000000302 -0.000001265 12 6 0.000000152 -0.000001061 0.000001135 13 6 -0.000000077 0.000000340 0.000000180 14 6 -0.000000066 0.000000856 -0.000002253 15 6 0.000000192 -0.000000861 -0.000001283 16 6 0.000000076 -0.000000648 0.000000008 17 6 -0.000000337 0.000001577 0.000000476 18 6 0.000000190 -0.000001012 -0.000001389 19 6 0.000000116 -0.000000394 0.000000023 20 6 -0.000000395 0.000001859 0.000000557 21 6 0.000000181 -0.000001467 0.000003268 22 6 0.000000502 -0.000002212 -0.000001605 23 6 -0.000000192 0.000000879 0.000000216 24 6 0.000000128 -0.000000349 -0.000001212 25 6 -0.000000186 0.000000227 0.000004293 26 6 0.000000303 -0.000001062 -0.000001434 27 6 -0.000000141 0.000000979 -0.000000845 28 6 0.000000166 -0.000000446 -0.000001371 29 6 -0.000000185 0.000001564 -0.000000592 30 6 -0.000000056 0.000000876 -0.000000934 31 6 -0.000000480 0.000001369 -0.000000622 32 1 0.000000263 -0.000001087 -0.000001600 33 1 0.000000171 -0.000001176 0.000001167 34 1 0.000000349 -0.000002009 0.000000821 35 1 -0.000000239 0.000001638 -0.000001943 36 1 -0.000000153 0.000001259 -0.000002199 37 1 0.000000011 0.000000571 -0.000003245 38 1 -0.000000277 0.000001238 0.000001498 39 1 -0.000000469 0.000002338 0.000000686 40 1 0.000000223 -0.000001176 -0.000000210 41 1 -0.000000571 0.000002840 0.000000760 42 1 0.000000337 -0.000002403 0.000002970 43 1 0.000000651 -0.000003039 -0.000001803 44 1 -0.000000376 0.000000964 0.000004997 45 1 0.000000458 -0.000002079 -0.000001787 46 1 -0.000000267 0.000001505 -0.000000599 47 1 0.000000232 -0.000001030 -0.000001501 48 1 -0.000000494 0.000002574 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001363 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 0.000000025 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= 2.50D-11 DEPred=-4.72D-12 R=-5.30D+00 Trust test=-5.30D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00237 0.00283 0.00367 0.00546 Eigenvalues --- 0.00598 0.00988 0.01266 0.01446 0.01516 Eigenvalues --- 0.01807 0.01887 0.01953 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02163 0.02174 0.02185 Eigenvalues --- 0.02186 0.02205 0.02211 0.02221 0.02240 Eigenvalues --- 0.02251 0.02269 0.02278 0.02296 0.02468 Eigenvalues --- 0.02519 0.02536 0.02904 0.03127 0.03895 Eigenvalues --- 0.04825 0.04935 0.05520 0.05617 0.05701 Eigenvalues --- 0.05805 0.05869 0.06474 0.06686 0.06879 Eigenvalues --- 0.07357 0.08053 0.08539 0.09314 0.12484 Eigenvalues --- 0.14326 0.14974 0.15668 0.15959 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16044 0.16094 0.16230 0.16866 0.17283 Eigenvalues --- 0.17783 0.18873 0.20029 0.22013 0.22301 Eigenvalues --- 0.22743 0.22979 0.23381 0.23806 0.24207 Eigenvalues --- 0.24397 0.24675 0.24920 0.24966 0.25036 Eigenvalues --- 0.25083 0.25589 0.25863 0.26559 0.27495 Eigenvalues --- 0.27866 0.28743 0.29364 0.30308 0.31151 Eigenvalues --- 0.32192 0.33026 0.33967 0.34460 0.34497 Eigenvalues --- 0.34535 0.34566 0.34804 0.35087 0.35241 Eigenvalues --- 0.35394 0.35409 0.35440 0.35505 0.35544 Eigenvalues --- 0.35554 0.35623 0.35799 0.35974 0.36035 Eigenvalues --- 0.36497 0.41282 0.41777 0.42472 0.42738 Eigenvalues --- 0.43012 0.44846 0.45146 0.45777 0.46286 Eigenvalues --- 0.46746 0.47100 0.47625 0.47666 0.47896 Eigenvalues --- 0.48642 0.48899 0.49761 0.50525 0.52291 Eigenvalues --- 0.53434 0.54075 0.56239 0.56899 0.61612 Eigenvalues --- 0.63914 0.66620 1.26682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.18099783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97715982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 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-0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.481503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706923 2.571209 2 9 0 -3.564562 -1.105290 1.741183 3 9 0 -7.000143 -1.093522 -1.430059 4 8 0 -0.861769 0.275461 -1.258445 5 7 0 -2.122288 2.034149 0.721334 6 7 0 1.547169 -1.025374 0.236494 7 7 0 -1.818812 2.733214 -0.392216 8 7 0 -3.501133 3.733182 0.724211 9 7 0 8.640323 0.951465 -1.672311 10 6 0 -1.551564 -0.214010 -0.138224 11 6 0 -0.886400 -1.566812 0.263289 12 6 0 -1.423447 0.801870 1.019773 13 6 0 -3.028293 -0.454905 -0.473742 14 6 0 -0.802947 -2.518208 -0.931480 15 6 0 0.476644 -1.387769 0.874405 16 6 0 -3.962203 -0.885164 0.468919 17 6 0 -3.505777 -0.253434 -1.770218 18 6 0 2.647597 -0.971240 1.061112 19 6 0 -5.297949 -1.106790 0.179788 20 6 0 -4.837872 -0.462847 -2.111777 21 6 0 -3.127335 2.640819 1.370061 22 6 0 2.399825 -1.308868 2.368517 23 6 0 -5.713311 -0.886416 -1.124668 24 6 0 3.942188 -0.567592 0.494664 25 6 0 -2.675489 3.740225 -0.346854 26 6 0 5.121660 -0.596232 1.253064 27 6 0 4.007522 -0.140527 -0.839239 28 6 0 6.330167 -0.206336 0.701538 29 6 0 5.211320 0.251012 -1.402085 30 6 0 6.381959 0.221165 -0.632883 31 6 0 7.627011 0.623732 -1.206323 32 1 0 -1.531046 -2.011382 1.028000 33 1 0 -0.364656 1.030350 1.166945 34 1 0 -1.837354 0.404594 1.946585 35 1 0 -0.144509 -2.104990 -1.696913 36 1 0 -1.793002 -2.678389 -1.366015 37 1 0 -0.405648 -3.485403 -0.612977 38 1 0 -1.054400 1.230703 -1.320777 39 1 0 -2.797413 0.069820 -2.524669 40 1 0 -5.986400 -1.439261 0.947435 41 1 0 -5.196570 -0.303482 -3.122330 42 1 0 -3.541963 2.262194 2.294051 43 1 0 3.082641 -1.341137 3.205491 44 1 0 -2.695507 4.502727 -1.113413 45 1 0 5.102691 -0.932172 2.284578 46 1 0 3.095799 -0.119766 -1.425630 47 1 0 7.237137 -0.233098 1.295974 48 1 0 5.251747 0.581469 -2.434599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602968 4.267239 6.291518 0.000000 5 N 5.065171 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329190 8.708535 3.119294 4.802152 7 N 5.923260 4.725796 6.524356 2.776119 1.349364 8 N 7.145691 4.944600 6.338850 4.780481 2.188135 9 N 9.346869 12.839058 15.775451 9.535095 11.078607 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662784 2.956698 6.379163 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417234 2.905932 14 C 3.915650 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299697 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249389 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647974 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353276 4.133119 4.651441 21 C 5.946721 3.789753 6.065032 4.199612 1.341273 22 C 1.711199 6.000741 10.140757 5.128639 5.859904 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628513 11.122759 5.182869 6.602901 25 C 7.064453 5.350641 6.575794 4.015615 2.087523 26 C 4.701109 8.714806 12.425158 6.547438 7.725051 27 C 4.970868 8.057655 11.064627 4.904975 6.688735 28 C 6.075238 9.989727 13.528783 7.469780 8.744378 29 C 6.288259 9.419968 12.285292 6.074837 7.840299 30 C 6.762080 10.311593 13.470136 7.270892 8.800172 31 C 8.186764 11.701650 14.729313 8.496081 10.037627 32 H 2.769123 2.337695 6.065933 3.302334 4.099991 33 H 3.271472 3.889744 7.435385 2.588338 2.072547 34 H 3.395951 2.303299 6.348265 3.352709 2.058610 35 H 4.378563 4.951430 6.934984 2.524532 5.185749 36 H 4.785598 3.907396 5.443366 3.099031 5.164637 37 H 3.825289 4.602797 7.062300 3.843017 5.932343 38 H 5.198624 4.597105 6.384812 0.976462 2.440518 39 H 6.457123 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850993 3.412642 6.090060 4.873476 2.130944 43 H 2.446808 6.810663 11.100098 6.172397 6.682430 44 H 7.999602 6.352466 7.067401 4.610142 3.128699 45 H 4.432394 8.685995 12.661088 7.041745 7.965118 46 H 4.899609 7.440455 10.142794 3.980767 6.039639 47 H 6.775534 10.845996 14.521423 8.507407 9.647251 48 H 7.111891 9.899980 12.406591 6.233142 8.151477 6 7 8 9 10 6 N 0.000000 7 N 5.084495 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686758 12.684487 0.000000 10 C 3.225038 2.970196 4.486083 10.372383 0.000000 11 C 2.493216 4.448517 5.927834 10.042247 1.560042 12 C 3.574479 2.424895 3.605097 10.418693 1.545763 13 C 4.665267 3.410805 4.381637 11.814019 1.533405 14 C 3.019232 5.375892 7.007239 10.087756 2.549315 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516055 4.292824 4.648321 12.914401 2.574927 17 C 5.491361 3.696594 4.702692 12.206110 2.546351 18 C 1.376179 5.981969 7.749321 6.861572 4.432241 19 C 6.845837 5.213177 5.191366 14.210634 3.864400 20 C 6.826387 4.720849 5.237973 13.559320 3.841439 21 C 6.047886 2.196904 1.322916 12.271419 3.592774 22 C 2.313636 6.461963 7.933934 7.770536 4.805823 23 C 7.388277 5.367059 5.445436 14.481178 4.329588 24 C 2.452006 6.698582 8.599556 5.392198 5.541379 25 C 6.393908 1.322884 1.352374 11.729520 4.116152 26 C 3.740931 7.871614 9.663129 4.830547 6.827422 27 C 2.827277 6.511865 8.592432 4.832112 5.603594 28 C 4.874850 8.731730 10.591259 3.508915 7.926345 29 C 4.211901 7.523558 9.620471 3.510231 6.895665 30 C 5.068025 8.580266 10.575986 2.591131 7.960833 31 C 6.462643 9.712686 11.714573 1.162478 9.278410 32 H 3.327777 4.960948 6.080587 10.932836 2.142672 33 H 2.957501 2.728607 4.163989 9.442311 2.158854 34 H 4.052680 3.300425 3.916869 11.098522 2.193349 35 H 2.786648 5.283346 7.156327 9.301387 2.825795 36 H 4.056752 5.498582 6.956652 11.050970 2.763861 37 H 3.253743 6.380985 7.967313 10.131022 3.498647 38 H 3.779304 1.924602 4.053502 9.705113 1.932045 39 H 5.262971 3.549463 4.946783 11.503288 2.706995 40 H 7.578350 6.047561 5.742870 15.050570 4.727331 41 H 7.568411 5.299461 5.827953 13.969147 4.711577 42 H 6.398508 3.226009 2.151713 12.878592 4.001155 43 H 3.357428 7.319022 8.674765 7.741887 5.824664 44 H 7.098060 2.102355 2.148974 11.892220 4.950476 45 H 4.104275 8.276925 9.910906 5.632043 7.117924 46 H 2.445617 5.775885 7.936406 5.652445 4.823307 47 H 5.841741 9.677769 11.461620 3.490392 8.904974 48 H 4.841548 7.667734 9.824677 3.492911 7.224346 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440611 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823003 20 C 4.740655 4.802542 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604569 6.108635 5.428062 22 C 3.911239 4.570747 6.186449 4.755021 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562482 7.038332 5.324950 3.581464 25 C 5.633627 3.474077 4.211850 6.558672 6.141965 26 C 6.165911 6.696830 8.332080 6.600545 4.727164 27 C 5.215393 5.817170 7.052313 5.366795 4.118165 28 C 7.356752 7.825361 9.435245 7.674165 5.974060 29 C 6.577244 7.084418 8.321740 6.637880 5.503196 30 C 7.538503 7.999553 9.435849 7.695206 6.303438 31 C 8.912710 9.321911 10.734786 9.000640 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730384 3.777447 3.744237 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871314 3.912437 6.384238 5.611313 43 H 4.945783 5.447447 7.187884 5.796363 3.496764 44 H 6.481318 4.457013 5.009795 7.273817 6.979392 45 H 6.352762 6.870015 8.599361 6.909059 4.857619 46 H 4.561173 5.220440 6.206683 4.604013 3.709173 47 H 8.296812 8.726578 10.419220 8.650216 6.871335 48 H 7.040636 7.519274 8.571936 6.966110 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287338 6.818523 4.491423 4.968085 22 C 6.653074 7.288292 1.372840 8.005441 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791057 1.469612 9.261210 9.159365 25 C 4.869840 4.320261 7.246759 5.536081 5.045459 26 C 9.122222 9.148246 2.509674 10.487175 10.513431 27 C 8.110628 7.571600 2.480084 9.410838 8.942273 28 C 10.317355 10.141873 3.778319 11.674593 11.519794 29 C 9.431070 8.739437 3.759510 10.714041 10.099482 30 C 10.461340 9.964241 4.270470 11.783215 11.337531 31 C 11.806485 11.181519 5.699102 13.113756 12.544872 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618181 5.466189 5.743633 34 H 2.891706 4.126895 4.774072 4.169121 5.121120 35 H 4.555611 3.838196 4.085088 5.574617 4.989630 36 H 3.359773 2.996228 5.340807 4.140542 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016868 2.900673 4.922066 5.071812 4.220006 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779956 7.091255 4.347832 5.340088 43 H 7.571431 8.327547 2.219110 8.913141 9.580150 44 H 5.756533 4.869189 7.952462 6.317575 5.499398 45 H 9.245060 9.539799 2.743334 10.612914 10.879476 46 H 7.347826 6.611915 2.666418 8.602709 7.970674 47 H 11.248753 11.171936 4.654449 12.614975 12.548761 48 H 9.771300 8.822283 4.627364 10.999151 10.148657 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812706 2.537656 9.795536 0.000000 25 C 2.088218 7.656722 5.589200 7.940975 0.000000 26 C 8.862172 3.026627 11.096594 1.402549 9.064222 27 C 7.970136 3.773514 9.753585 1.402124 7.743728 28 C 9.899371 4.409307 12.200118 2.423994 9.888190 29 C 9.106543 4.955317 10.987186 2.424555 8.688491 30 C 10.014648 5.216014 12.155827 2.801069 9.721264 31 C 11.241101 6.621020 13.425773 4.229720 10.797811 32 H 4.930326 4.212156 4.836410 5.685531 6.023367 33 H 3.204257 3.815503 6.126466 4.642659 3.869749 34 H 2.645209 4.589952 5.111002 6.037907 4.133856 35 H 6.389544 4.861601 5.729218 4.885457 6.511148 36 H 6.128664 5.779456 4.317203 6.388270 6.558664 37 H 6.990752 4.636517 5.931934 5.352025 7.578437 38 H 3.677784 5.656145 5.121142 5.612092 3.142317 39 H 4.678440 7.270167 3.372959 7.412482 4.269615 40 H 4.999992 8.506776 2.161903 9.977056 6.282069 41 H 5.756058 9.426845 2.144175 9.832054 5.514587 42 H 1.081217 6.932739 5.129925 8.201097 3.147972 43 H 7.601880 1.080651 9.814572 2.947164 8.461410 44 H 3.133818 8.477080 6.176579 8.506060 1.081399 45 H 9.018644 2.730281 11.340676 2.164134 9.447530 46 H 7.359627 4.036570 8.847528 2.145799 7.026454 47 H 10.755797 5.070229 13.190922 3.407444 10.804922 48 H 9.430025 5.897182 11.140157 3.408206 8.785072 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805277 6.136971 8.072387 7.515533 8.387994 33 H 5.723009 4.950926 6.823976 6.188601 7.029294 34 H 7.064735 6.497734 8.284430 7.805189 8.616519 35 H 6.221836 4.672695 7.160928 5.858547 7.009846 36 H 7.681634 6.353292 8.739090 7.592313 8.704877 37 H 6.510035 5.542154 7.606014 6.792189 7.733735 38 H 6.935853 5.266423 7.790165 6.342370 7.536034 39 H 8.799239 7.013706 9.684905 8.089056 9.373507 40 H 11.144195 10.235106 12.380565 11.565733 12.578979 41 H 11.211406 9.484428 12.144837 10.563658 11.854743 42 H 9.182190 8.519701 10.299937 9.712170 10.545946 43 H 2.919666 4.319342 4.254877 5.319395 5.297113 44 H 9.628484 8.158774 10.340799 8.982112 10.048039 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346524 3.260660 0.000000 34 H 9.978128 2.602799 1.779958 0.000000 35 H 8.251250 3.058822 4.252117 4.736962 0.000000 36 H 9.983293 2.498965 4.712834 4.525492 1.776459 37 H 9.042161 2.476300 4.854053 4.871675 1.774444 38 H 8.703356 4.031756 2.589334 3.459932 3.477962 39 H 10.522047 4.307731 4.524261 4.585401 3.528864 40 H 13.936268 4.492659 6.144198 4.648945 6.446972 41 H 12.999040 5.794672 6.597301 6.122059 5.549826 42 H 11.818763 4.889798 3.589302 2.545016 6.822227 43 H 6.631448 5.145562 4.654404 5.370174 5.918744 44 H 11.027675 6.955230 4.763434 5.186011 7.107038 45 H 4.580330 6.837408 5.915444 7.075691 6.690357 46 H 4.597038 5.568322 4.474255 5.998566 3.809765 47 H 2.673509 8.950706 7.707153 9.120106 8.182301 48 H 2.674384 8.044796 6.687046 8.335551 6.072958 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147058 4.691985 2.415595 0.000000 40 H 4.946926 6.145434 6.049637 4.949997 0.000000 41 H 4.506562 6.274903 4.770418 2.500501 4.298466 42 H 6.392520 7.163949 4.507652 5.346113 4.635668 43 H 6.816070 5.598816 6.649555 8.330701 9.346441 44 H 7.242013 8.324910 3.666385 4.653246 7.098189 45 H 7.995416 6.727304 7.455628 9.302929 11.180922 46 H 5.518196 4.924232 4.365652 5.997815 9.479391 47 H 9.726718 8.522544 8.817011 10.741568 13.283005 48 H 7.835626 7.201658 6.436582 8.065908 11.908713 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472029 7.596058 0.000000 44 H 5.778469 4.165007 9.283894 0.000000 45 H 11.649235 9.215971 2.257417 10.094373 0.000000 46 H 8.466164 7.973058 4.789489 7.416479 4.295726 47 H 13.195584 11.109079 4.704662 11.264573 2.453957 48 H 10.508256 10.124935 6.341297 8.959947 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479046858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3331 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000002488 -0.000001660 2 9 0.000000347 -0.000001874 -0.000000306 3 9 -0.000000223 0.000001117 0.000000314 4 8 -0.000000237 0.000001144 0.000000556 5 7 0.000000065 -0.000000840 0.000002504 6 7 0.000000009 -0.000000183 -0.000001179 7 7 -0.000000231 0.000000334 0.000003166 8 7 0.000000025 -0.000000904 0.000004412 9 7 -0.000000372 0.000001926 -0.000000579 10 6 -0.000000056 0.000000072 0.000000144 11 6 0.000000111 -0.000000321 -0.000001298 12 6 0.000000185 -0.000001107 0.000001160 13 6 -0.000000059 0.000000318 0.000000227 14 6 -0.000000077 0.000000877 -0.000002231 15 6 0.000000269 -0.000000880 -0.000001451 16 6 0.000000154 -0.000000600 -0.000000101 17 6 -0.000000312 0.000001579 0.000000508 18 6 0.000000286 -0.000000938 -0.000001337 19 6 0.000000066 -0.000000408 -0.000000011 20 6 -0.000000336 0.000001882 0.000000516 21 6 0.000000138 -0.000001439 0.000003218 22 6 0.000000455 -0.000002286 -0.000001682 23 6 -0.000000204 0.000000849 0.000000331 24 6 0.000000096 -0.000000355 -0.000001183 25 6 -0.000000213 0.000000268 0.000004195 26 6 0.000000247 -0.000001033 -0.000001450 27 6 -0.000000141 0.000000936 -0.000000823 28 6 0.000000108 -0.000000460 -0.000001267 29 6 -0.000000294 0.000001524 -0.000000665 30 6 -0.000000123 0.000000840 -0.000000884 31 6 -0.000000178 0.000001491 -0.000000771 32 1 0.000000287 -0.000001077 -0.000001596 33 1 0.000000200 -0.000001188 0.000001168 34 1 0.000000352 -0.000001987 0.000000818 35 1 -0.000000238 0.000001631 -0.000001950 36 1 -0.000000152 0.000001246 -0.000002204 37 1 0.000000023 0.000000559 -0.000003260 38 1 -0.000000333 0.000001236 0.000001478 39 1 -0.000000474 0.000002365 0.000000666 40 1 0.000000235 -0.000001178 -0.000000203 41 1 -0.000000574 0.000002846 0.000000754 42 1 0.000000360 -0.000002410 0.000002950 43 1 0.000000646 -0.000003046 -0.000001798 44 1 -0.000000384 0.000000978 0.000005010 45 1 0.000000469 -0.000002041 -0.000001773 46 1 -0.000000263 0.000001476 -0.000000614 47 1 0.000000254 -0.000001001 -0.000001481 48 1 -0.000000473 0.000002550 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005010 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000034 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 1.18D-11 DEPred=-1.48D-11 R=-7.98D-01 Trust test=-7.98D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00186 0.00292 0.00364 0.00553 Eigenvalues --- 0.00615 0.00991 0.01271 0.01474 0.01514 Eigenvalues --- 0.01807 0.01894 0.01968 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02169 0.02176 0.02185 Eigenvalues --- 0.02189 0.02207 0.02211 0.02227 0.02240 Eigenvalues --- 0.02251 0.02270 0.02278 0.02295 0.02473 Eigenvalues --- 0.02520 0.02536 0.02903 0.03114 0.03913 Eigenvalues --- 0.04862 0.04954 0.05529 0.05620 0.05701 Eigenvalues --- 0.05817 0.05863 0.06514 0.06686 0.06890 Eigenvalues --- 0.07380 0.08135 0.08558 0.09331 0.12590 Eigenvalues --- 0.14651 0.15102 0.15649 0.15959 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16043 0.16093 0.16233 0.16870 0.17280 Eigenvalues --- 0.17842 0.18921 0.19954 0.22015 0.22310 Eigenvalues --- 0.22751 0.23076 0.23390 0.23948 0.24223 Eigenvalues --- 0.24426 0.24674 0.24921 0.24953 0.25050 Eigenvalues --- 0.25071 0.25601 0.25864 0.26604 0.27478 Eigenvalues --- 0.27939 0.28772 0.29372 0.30429 0.31211 Eigenvalues --- 0.32202 0.33017 0.33876 0.34459 0.34513 Eigenvalues --- 0.34532 0.34566 0.34800 0.35094 0.35329 Eigenvalues --- 0.35403 0.35411 0.35457 0.35511 0.35544 Eigenvalues --- 0.35556 0.35623 0.35795 0.35971 0.36059 Eigenvalues --- 0.36421 0.41367 0.41825 0.42492 0.42810 Eigenvalues --- 0.43016 0.44901 0.45180 0.45806 0.46311 Eigenvalues --- 0.46740 0.47109 0.47621 0.47665 0.47935 Eigenvalues --- 0.48691 0.48910 0.49786 0.50395 0.52374 Eigenvalues --- 0.53498 0.54118 0.56360 0.56955 0.61622 Eigenvalues --- 0.63933 0.66519 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.99049811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37792 0.62208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 -0.00000 -0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 -0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00001 -0.00000 0.00001 3.13353 D5 -2.80512 0.00000 -0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 -0.00000 -0.00000 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0.00292 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 -0.00001 0.00000 -0.00001 -3.13584 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04976 -0.00000 -0.00005 -0.00000 -0.00005 -3.04980 D90 0.09238 -0.00000 -0.00005 -0.00000 -0.00005 0.09233 D91 0.09608 -0.00000 -0.00005 -0.00000 -0.00005 0.09603 D92 -3.04497 -0.00000 -0.00005 -0.00000 -0.00005 -3.04502 D93 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.499707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706918 2.571205 2 9 0 -3.564563 -1.105303 1.741176 3 9 0 -7.000140 -1.093520 -1.430071 4 8 0 -0.861770 0.275475 -1.258438 5 7 0 -2.122296 2.034147 0.721351 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818822 2.733220 -0.392194 8 7 0 -3.501145 3.733177 0.724239 9 7 0 8.640333 0.951436 -1.672320 10 6 0 -1.551565 -0.214005 -0.138222 11 6 0 -0.886398 -1.566808 0.263282 12 6 0 -1.423452 0.801867 1.019782 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802943 -2.518196 -0.931492 15 6 0 0.476646 -1.387766 0.874399 16 6 0 -3.962203 -0.885169 0.468913 17 6 0 -3.505775 -0.253422 -1.770219 18 6 0 2.647599 -0.971236 1.061109 19 6 0 -5.297948 -1.106796 0.179779 20 6 0 -4.837870 -0.462835 -2.111781 21 6 0 -3.127345 2.640809 1.370081 22 6 0 2.399824 -1.308863 2.368514 23 6 0 -5.713309 -0.886414 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675502 3.740228 -0.346826 26 6 0 5.121652 -0.596175 1.253080 27 6 0 4.007537 -0.140588 -0.839261 28 6 0 6.330161 -0.206287 0.701551 29 6 0 5.211336 0.250943 -1.402108 30 6 0 6.381965 0.221151 -0.632890 31 6 0 7.627019 0.623710 -1.206331 32 1 0 -1.531043 -2.011384 1.027990 33 1 0 -0.364661 1.030349 1.166956 34 1 0 -1.837358 0.404584 1.946591 35 1 0 -0.144507 -2.104972 -1.696923 36 1 0 -1.792998 -2.678377 -1.366028 37 1 0 -0.405642 -3.485393 -0.612995 38 1 0 -1.054404 1.230717 -1.320766 39 1 0 -2.797412 0.069840 -2.524667 40 1 0 -5.986399 -1.439275 0.947422 41 1 0 -5.196566 -0.303463 -3.122333 42 1 0 -3.541972 2.262178 2.294069 43 1 0 3.082640 -1.341136 3.205489 44 1 0 -2.695522 4.502736 -1.113379 45 1 0 5.102675 -0.932063 2.284611 46 1 0 3.095822 -0.119869 -1.425666 47 1 0 7.237123 -0.233005 1.296002 48 1 0 5.251772 0.581351 -2.434638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065162 3.602266 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802159 7 N 5.923251 4.725795 6.524353 2.776119 1.349364 8 N 7.145682 4.944600 6.338850 4.780482 2.188135 9 N 9.346870 12.839066 15.775453 9.535102 11.078632 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387511 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789753 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122760 5.182871 6.602910 25 C 7.064444 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547430 7.725031 27 C 4.970869 8.057669 11.064633 4.904994 6.688784 28 C 6.075239 9.989726 13.528782 7.469774 8.744367 29 C 6.288260 9.419982 12.285297 6.074855 7.840348 30 C 6.762081 10.311600 13.470138 7.270898 8.800192 31 C 8.186765 11.701658 14.729315 8.496088 10.037650 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271462 3.889745 7.435385 2.588337 2.072547 34 H 3.395943 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934981 2.524533 5.185750 36 H 4.785601 3.907393 5.443364 3.099033 5.164637 37 H 3.825296 4.602796 7.062300 3.843017 5.932343 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850983 3.412642 6.090062 4.873477 2.130943 43 H 2.446807 6.810664 11.100098 6.172394 6.682427 44 H 7.999594 6.352466 7.067398 4.610143 3.128699 45 H 4.432395 8.685986 12.661085 7.041729 7.965072 46 H 4.899610 7.440477 10.142804 3.980803 6.039720 47 H 6.775534 10.845991 14.521420 8.507396 9.647223 48 H 7.111892 9.900000 12.406600 6.233170 8.151549 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686786 12.684520 0.000000 10 C 3.225041 2.970196 4.486083 10.372391 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418711 1.545763 13 C 4.665269 3.410804 4.381637 11.814025 1.533405 14 C 3.019229 5.375893 7.007239 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648321 12.914407 2.574927 17 C 5.491362 3.696592 4.702692 12.206113 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432242 19 C 6.845839 5.213175 5.191365 14.210639 3.864400 20 C 6.826388 4.720847 5.237972 13.559323 3.841438 21 C 6.047893 2.196903 1.322915 12.271447 3.592774 22 C 2.313636 6.461959 7.933929 7.770537 4.805821 23 C 7.388278 5.367057 5.445436 14.481182 4.329588 24 C 2.452006 6.698592 8.599567 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729553 4.116152 26 C 3.740933 7.871593 9.663105 4.830547 6.827416 27 C 2.827275 6.511920 8.592490 4.832112 5.603612 28 C 4.874851 8.731719 10.591245 3.508915 7.926342 29 C 4.211899 7.523613 9.620532 3.510231 6.895681 30 C 5.068025 8.580288 10.576010 2.591131 7.960839 31 C 6.462643 9.712711 11.714602 1.162478 9.278417 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957509 2.728608 4.163989 9.442332 2.158854 34 H 4.052686 3.300425 3.916868 11.098540 2.193349 35 H 2.786646 5.283347 7.156327 9.301379 2.825795 36 H 4.056750 5.498582 6.956652 11.050961 2.763861 37 H 3.253738 6.380986 7.967313 10.131006 3.498647 38 H 3.779309 1.924603 4.053503 9.705128 1.932045 39 H 5.262972 3.549461 4.946783 11.503291 2.706995 40 H 7.578352 6.047560 5.742869 15.050576 4.727331 41 H 7.568411 5.299459 5.827953 13.969148 4.711577 42 H 6.398515 3.226009 2.151714 12.878619 4.001155 43 H 3.357428 7.319018 8.674761 7.741890 5.824662 44 H 7.098068 2.102355 2.148974 11.892256 4.950476 45 H 4.104280 8.276878 9.910849 5.632042 7.117910 46 H 2.445612 5.775977 7.936499 5.652445 4.823337 47 H 5.841743 9.677740 11.461584 3.490392 8.904965 48 H 4.841544 7.667817 9.824768 3.492912 7.224370 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696815 8.332075 6.600557 4.727166 27 C 5.215391 5.817207 7.052326 5.366773 4.118164 28 C 7.356753 7.825354 9.435242 7.674173 5.974061 29 C 6.577241 7.084454 8.321753 6.637859 5.503194 30 C 7.538503 7.999568 9.435854 7.695200 6.303438 31 C 8.912710 9.321928 10.734792 9.000632 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611313 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352768 6.869981 8.599351 6.909086 4.857623 46 H 4.561168 5.220502 6.206705 4.603971 3.709170 47 H 8.296814 8.726558 10.419213 8.650231 6.871337 48 H 7.040632 7.519326 8.571955 6.966077 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287339 6.818527 4.491424 4.968085 22 C 6.653074 7.288290 1.372841 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869839 4.320260 7.246763 5.536080 5.045458 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110640 7.571610 2.480084 9.410848 8.942280 28 C 10.317353 10.141869 3.778319 11.674592 11.519791 29 C 9.431082 8.739446 3.759510 10.714051 10.099488 30 C 10.461345 9.964244 4.270470 11.783219 11.337533 31 C 11.806491 11.181522 5.699102 13.113761 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126896 4.774076 4.169122 5.121120 35 H 4.555609 3.838194 4.085089 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662456 4.779957 7.091258 4.347834 5.340090 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756531 4.869188 7.952466 6.317573 5.499396 45 H 9.245051 9.539791 2.743336 10.612908 10.879470 46 H 7.347845 6.611931 2.666417 8.602724 7.970687 47 H 11.248747 11.171929 4.654449 12.614970 12.548755 48 H 9.771317 8.822298 4.627364 10.999164 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812715 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589198 7.940986 0.000000 26 C 8.862150 3.026626 11.096591 1.402549 9.064199 27 C 7.970188 3.773517 9.753592 1.402124 7.743787 28 C 9.899359 4.409307 12.200116 2.423994 9.888177 29 C 9.106596 4.955320 10.987193 2.424555 8.688553 30 C 10.014670 5.216015 12.155830 2.801069 9.721288 31 C 11.241126 6.621021 13.425777 4.229720 10.797841 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204257 3.815499 6.126466 4.642668 3.869750 34 H 2.645209 4.589949 5.111003 6.037914 4.133856 35 H 6.389544 4.861603 5.729215 4.885456 6.511149 36 H 6.128664 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636520 5.931933 5.352020 7.578437 38 H 3.677785 5.656142 5.121140 5.612099 3.142318 39 H 4.678441 7.270165 3.372959 7.412483 4.269614 40 H 4.999992 8.506776 2.161903 9.977059 6.282067 41 H 5.756059 9.426844 2.144175 9.832055 5.514585 42 H 1.081217 6.932734 5.129927 8.201106 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461406 44 H 3.133818 8.477076 6.176577 8.506071 1.081399 45 H 9.018592 2.730279 11.340671 2.164135 9.447475 46 H 7.359711 4.036573 8.847540 2.145799 7.026551 47 H 10.755765 5.070228 13.190918 3.407444 10.804888 48 H 9.430104 5.897185 11.140167 3.408207 8.785166 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136968 8.072389 7.515529 8.387993 33 H 5.722992 4.950971 6.823966 6.188644 7.029311 34 H 7.064722 6.497768 8.284423 7.805222 8.616534 35 H 6.221850 4.672671 7.160936 5.858524 7.009840 36 H 7.681645 6.353272 8.739097 7.592293 8.704871 37 H 6.510053 5.542117 7.606025 6.792154 7.733723 38 H 6.935841 5.266457 7.790157 6.342403 7.536046 39 H 8.799234 7.013715 9.684901 8.089065 9.373509 40 H 11.144193 10.235115 12.380564 11.565743 12.578984 41 H 11.211403 9.484433 12.144834 10.563663 11.854744 42 H 9.182168 8.519749 10.299924 9.712219 10.545966 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628460 8.158836 10.340785 8.982178 10.048065 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346544 3.260659 0.000000 34 H 9.978144 2.602798 1.779958 0.000000 35 H 8.251242 3.058822 4.252118 4.736963 0.000000 36 H 9.983286 2.498965 4.712834 4.525491 1.776459 37 H 9.042147 2.476301 4.854054 4.871675 1.774444 38 H 8.703371 4.031756 2.589334 3.459933 3.477963 39 H 10.522050 4.307732 4.524261 4.585402 3.528863 40 H 13.936273 4.492660 6.144198 4.648946 6.446970 41 H 12.999041 5.794674 6.597300 6.122059 5.549823 42 H 11.818787 4.889797 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654400 5.370172 5.918747 44 H 11.027707 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915402 7.075658 6.690384 46 H 4.597038 5.568315 4.474330 5.998619 3.809717 47 H 2.673509 8.950709 7.707129 9.120088 8.182317 48 H 2.674384 8.044790 6.687107 8.335598 6.072922 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163948 4.507653 5.346114 4.635670 43 H 6.816071 5.598819 6.649552 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653244 7.098187 45 H 7.995441 6.727345 7.455600 9.302920 11.180917 46 H 5.518159 4.924169 4.365714 5.997832 9.479405 47 H 9.726733 8.522567 8.816994 10.741560 13.283002 48 H 7.835595 7.201606 6.436633 8.065923 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778466 4.165007 9.283890 0.000000 45 H 11.649230 9.215920 2.257410 10.094317 0.000000 46 H 8.466174 7.973135 4.789495 7.416580 4.295727 47 H 13.195578 11.109049 4.704660 11.264537 2.453956 48 H 10.508264 10.125008 6.341303 8.960048 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475381403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000520 -0.000002502 -0.000001736 2 9 0.000000359 -0.000001856 -0.000000355 3 9 -0.000000207 0.000001118 0.000000330 4 8 -0.000000267 0.000001206 0.000000507 5 7 0.000000234 -0.000000751 0.000002191 6 7 0.000000140 -0.000000194 -0.000001161 7 7 -0.000000342 0.000000276 0.000003340 8 7 -0.000000120 -0.000000610 0.000004319 9 7 -0.000000378 0.000001945 -0.000000581 10 6 0.000000031 0.000000097 0.000000196 11 6 0.000000146 -0.000000321 -0.000001262 12 6 0.000000111 -0.000000970 0.000001165 13 6 -0.000000044 0.000000323 0.000000185 14 6 -0.000000077 0.000000854 -0.000002227 15 6 0.000000166 -0.000000875 -0.000001355 16 6 0.000000111 -0.000000659 0.000000055 17 6 -0.000000368 0.000001586 0.000000428 18 6 0.000000306 -0.000000935 -0.000001356 19 6 0.000000056 -0.000000394 -0.000000031 20 6 -0.000000387 0.000001856 0.000000562 21 6 0.000000247 -0.000001682 0.000003324 22 6 0.000000523 -0.000002236 -0.000001736 23 6 -0.000000161 0.000000879 0.000000244 24 6 0.000000058 -0.000000361 -0.000001228 25 6 -0.000000053 0.000000059 0.000004183 26 6 0.000000143 -0.000001082 -0.000001487 27 6 -0.000000176 0.000000934 -0.000000689 28 6 0.000000133 -0.000000552 -0.000001095 29 6 -0.000000508 0.000001561 -0.000000731 30 6 -0.000000240 0.000000809 -0.000000837 31 6 0.000000103 0.000001560 -0.000000886 32 1 0.000000262 -0.000001086 -0.000001604 33 1 0.000000151 -0.000001199 0.000001162 34 1 0.000000350 -0.000002010 0.000000832 35 1 -0.000000230 0.000001643 -0.000001959 36 1 -0.000000165 0.000001249 -0.000002210 37 1 0.000000018 0.000000564 -0.000003255 38 1 -0.000000285 0.000001206 0.000001487 39 1 -0.000000467 0.000002345 0.000000684 40 1 0.000000232 -0.000001175 -0.000000200 41 1 -0.000000561 0.000002839 0.000000774 42 1 0.000000286 -0.000002418 0.000003054 43 1 0.000000643 -0.000003047 -0.000001804 44 1 -0.000000402 0.000000988 0.000005013 45 1 0.000000484 -0.000002083 -0.000001792 46 1 -0.000000231 0.000001522 -0.000000603 47 1 0.000000304 -0.000001029 -0.000001499 48 1 -0.000000448 0.000002607 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000052 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= 2.59D-11 DEPred=-2.50D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00261 0.00283 0.00366 0.00545 Eigenvalues --- 0.00586 0.00987 0.01256 0.01445 0.01522 Eigenvalues --- 0.01807 0.01888 0.01950 0.02062 0.02074 Eigenvalues --- 0.02136 0.02143 0.02158 0.02174 0.02185 Eigenvalues --- 0.02188 0.02205 0.02211 0.02223 0.02240 Eigenvalues --- 0.02251 0.02269 0.02277 0.02296 0.02467 Eigenvalues --- 0.02519 0.02538 0.02907 0.03148 0.03888 Eigenvalues --- 0.04796 0.04933 0.05517 0.05615 0.05701 Eigenvalues --- 0.05797 0.05863 0.06468 0.06682 0.06866 Eigenvalues --- 0.07349 0.08029 0.08539 0.09311 0.12408 Eigenvalues --- 0.14177 0.14865 0.15654 0.15961 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16044 0.16083 0.16218 0.16860 0.17275 Eigenvalues --- 0.17740 0.18861 0.20025 0.22010 0.22295 Eigenvalues --- 0.22712 0.22951 0.23382 0.23771 0.24189 Eigenvalues --- 0.24375 0.24675 0.24909 0.24963 0.25032 Eigenvalues --- 0.25057 0.25591 0.25863 0.26571 0.27483 Eigenvalues --- 0.27867 0.28725 0.29378 0.30309 0.31188 Eigenvalues --- 0.32162 0.33008 0.33835 0.34457 0.34494 Eigenvalues --- 0.34527 0.34569 0.34804 0.35076 0.35214 Eigenvalues --- 0.35398 0.35411 0.35440 0.35504 0.35546 Eigenvalues --- 0.35551 0.35627 0.35782 0.35958 0.36038 Eigenvalues --- 0.36400 0.41296 0.41856 0.42449 0.42686 Eigenvalues --- 0.43011 0.44797 0.45083 0.45820 0.46286 Eigenvalues --- 0.46747 0.47052 0.47625 0.47670 0.47853 Eigenvalues --- 0.48560 0.48889 0.49783 0.50413 0.52271 Eigenvalues --- 0.53417 0.53977 0.56222 0.56923 0.61481 Eigenvalues --- 0.63953 0.66550 1.26622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.79487884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49677 0.50323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.345368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706916 2.571209 2 9 0 -3.564564 -1.105298 1.741179 3 9 0 -7.000140 -1.093523 -1.430069 4 8 0 -0.861769 0.275471 -1.258439 5 7 0 -2.122294 2.034148 0.721345 6 7 0 1.547171 -1.025372 0.236493 7 7 0 -1.818819 2.733218 -0.392202 8 7 0 -3.501143 3.733179 0.724226 9 7 0 8.640330 0.951444 -1.672320 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263287 12 6 0 -1.423451 0.801869 1.019780 13 6 0 -3.028293 -0.454903 -0.473742 14 6 0 -0.802944 -2.518200 -0.931485 15 6 0 0.476646 -1.387765 0.874403 16 6 0 -3.962204 -0.885168 0.468914 17 6 0 -3.505774 -0.253427 -1.770219 18 6 0 2.647599 -0.971237 1.061111 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837869 -0.462841 -2.111781 21 6 0 -3.127344 2.640813 1.370072 22 6 0 2.399825 -1.308862 2.368516 23 6 0 -5.713308 -0.886416 -1.124675 24 6 0 3.942190 -0.567592 0.494663 25 6 0 -2.675498 3.740227 -0.346838 26 6 0 5.121657 -0.596203 1.253072 27 6 0 4.007530 -0.140559 -0.839251 28 6 0 6.330165 -0.206313 0.701543 29 6 0 5.211329 0.250975 -1.402098 30 6 0 6.381963 0.221155 -0.632888 31 6 0 7.627016 0.623716 -1.206330 32 1 0 -1.531044 -2.011382 1.027996 33 1 0 -0.364661 1.030351 1.166954 34 1 0 -1.837359 0.404589 1.946590 35 1 0 -0.144508 -2.104978 -1.696917 36 1 0 -1.792999 -2.678382 -1.366020 37 1 0 -0.405643 -3.485396 -0.612985 38 1 0 -1.054403 1.230712 -1.320769 39 1 0 -2.797410 0.069832 -2.524668 40 1 0 -5.986400 -1.439271 0.947424 41 1 0 -5.196565 -0.303472 -3.122334 42 1 0 -3.541972 2.262184 2.294060 43 1 0 3.082641 -1.341132 3.205491 44 1 0 -2.695517 4.502733 -1.113393 45 1 0 5.102684 -0.932116 2.284594 46 1 0 3.095811 -0.119818 -1.425648 47 1 0 7.237131 -0.233054 1.295986 48 1 0 5.251760 0.581406 -2.434621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708535 3.119295 4.802157 7 N 5.923254 4.725796 6.524355 2.776119 1.349364 8 N 7.145685 4.944601 6.338850 4.780481 2.188135 9 N 9.346870 12.839065 15.775452 9.535099 11.078626 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529321 2.332935 2.342915 4.864033 4.499289 20 C 7.394563 4.108449 2.353275 4.133118 4.651441 21 C 5.946716 3.789754 6.065032 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128636 5.859902 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122759 5.182870 6.602909 25 C 7.064446 5.350641 6.575793 4.015615 2.087523 26 C 4.701109 8.714807 12.425157 6.547433 7.725044 27 C 4.970869 8.057664 11.064629 4.904985 6.688763 28 C 6.075239 9.989729 13.528782 7.469777 8.744377 29 C 6.288259 9.419977 12.285293 6.074846 7.840328 30 C 6.762081 10.311599 13.470136 7.270896 8.800187 31 C 8.186765 11.701657 14.729313 8.496086 10.037644 32 H 2.769123 2.337696 6.065935 3.302334 4.099991 33 H 3.271464 3.889745 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934980 2.524532 5.185750 36 H 4.785600 3.907393 5.443363 3.099034 5.164637 37 H 3.825294 4.602797 7.062299 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753918 5.448805 42 H 5.850987 3.412642 6.090061 4.873476 2.130944 43 H 2.446808 6.810666 11.100099 6.172394 6.682429 44 H 7.999596 6.352467 7.067400 4.610143 3.128699 45 H 4.432394 8.685993 12.661087 7.041736 7.965098 46 H 4.899609 7.440468 10.142798 3.980786 6.039683 47 H 6.775534 10.845996 14.521422 8.507401 9.647241 48 H 7.111892 9.899992 12.406594 6.233157 8.151519 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686778 12.684512 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418707 1.545763 13 C 4.665269 3.410805 4.381637 11.814023 1.533405 14 C 3.019230 5.375893 7.007239 10.087750 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648321 12.914406 2.574927 17 C 5.491361 3.696593 4.702691 12.206111 2.546351 18 C 1.376179 5.981972 7.749325 6.861572 4.432242 19 C 6.845838 5.213176 5.191366 14.210638 3.864400 20 C 6.826387 4.720848 5.237972 13.559321 3.841438 21 C 6.047892 2.196903 1.322916 12.271440 3.592774 22 C 2.313636 6.461961 7.933932 7.770537 4.805822 23 C 7.388277 5.367059 5.445436 14.481180 4.329588 24 C 2.452006 6.698589 8.599565 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729543 4.116152 26 C 3.740932 7.871606 9.663121 4.830547 6.827420 27 C 2.827276 6.511896 8.592466 4.832112 5.603604 28 C 4.874850 8.731728 10.591257 3.508915 7.926344 29 C 4.211899 7.523590 9.620507 3.510231 6.895674 30 C 5.068025 8.580281 10.576004 2.591131 7.960837 31 C 6.462643 9.712704 11.714595 1.162478 9.278415 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442328 2.158854 34 H 4.052685 3.300425 3.916868 11.098536 2.193349 35 H 2.786647 5.283346 7.156327 9.301381 2.825795 36 H 4.056750 5.498583 6.956652 11.050964 2.763861 37 H 3.253739 6.380986 7.967313 10.131010 3.498647 38 H 3.779307 1.924603 4.053503 9.705123 1.932045 39 H 5.262971 3.549461 4.946783 11.503288 2.706995 40 H 7.578352 6.047561 5.742870 15.050575 4.727331 41 H 7.568410 5.299460 5.827952 13.969145 4.711577 42 H 6.398514 3.226009 2.151714 12.878614 4.001154 43 H 3.357428 7.319019 8.674763 7.741889 5.824663 44 H 7.098065 2.102355 2.148974 11.892244 4.950476 45 H 4.104277 8.276903 9.910881 5.632043 7.117917 46 H 2.445614 5.775935 7.936457 5.652445 4.823323 47 H 5.841742 9.677758 11.461607 3.490392 8.904971 48 H 4.841546 7.667781 9.824729 3.492912 7.224359 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633627 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696826 8.332078 6.600549 4.727165 27 C 5.215392 5.817192 7.052320 5.366782 4.118165 28 C 7.356752 7.825361 9.435244 7.674168 5.974061 29 C 6.577242 7.084440 8.321747 6.637868 5.503195 30 C 7.538503 7.999565 9.435852 7.695201 6.303438 31 C 8.912710 9.321924 10.734790 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273817 6.979392 45 H 6.352765 6.870000 8.599357 6.909072 4.857621 46 H 4.561170 5.220475 6.206694 4.603990 3.709172 47 H 8.296813 8.726572 10.419217 8.650222 6.871336 48 H 7.040633 7.519304 8.571946 6.966091 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287338 6.818527 4.491424 4.968085 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791056 1.469612 9.261212 9.159364 25 C 4.869840 4.320260 7.246763 5.536081 5.045458 26 C 9.122221 9.148243 2.509674 10.487174 10.513428 27 C 8.110635 7.571604 2.480084 9.410843 8.942275 28 C 10.317355 10.141870 3.778319 11.674593 11.519791 29 C 9.431077 8.739441 3.759510 10.714046 10.099483 30 C 10.461344 9.964241 4.270470 11.783218 11.337531 31 C 11.806490 11.181520 5.699102 13.113759 12.544872 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891706 4.126895 4.774077 4.169122 5.121120 35 H 4.555608 3.838193 4.085088 5.574613 4.989626 36 H 3.359770 2.996229 5.340807 4.140539 3.838752 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779956 7.091259 4.347833 5.340089 43 H 7.571433 8.327545 2.219110 8.913143 9.580149 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245057 9.539795 2.743335 10.612912 10.879473 46 H 7.347836 6.611922 2.666417 8.602716 7.970679 47 H 11.248751 11.171932 4.654449 12.614974 12.548758 48 H 9.771309 8.822289 4.627364 10.999158 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035109 8.843290 0.000000 24 C 7.812714 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589199 7.940984 0.000000 26 C 8.862165 3.026627 11.096593 1.402549 9.064213 27 C 7.970167 3.773515 9.753588 1.402124 7.743761 28 C 9.899370 4.409307 12.200117 2.423994 9.888188 29 C 9.106575 4.955318 10.987189 2.424555 8.688527 30 C 10.014665 5.216015 12.155828 2.801069 9.721281 31 C 11.241120 6.621021 13.425775 4.229721 10.797832 32 H 4.930325 4.212156 4.836412 5.685531 6.023367 33 H 3.204257 3.815501 6.126466 4.642667 3.869750 34 H 2.645209 4.589952 5.111003 6.037914 4.133856 35 H 6.389544 4.861602 5.729214 4.885455 6.511148 36 H 6.128664 5.779456 4.317200 6.388268 6.558665 37 H 6.990752 4.636518 5.931933 5.352020 7.578437 38 H 3.677784 5.656143 5.121141 5.612097 3.142317 39 H 4.678440 7.270165 3.372959 7.412481 4.269614 40 H 4.999992 8.506778 2.161903 9.977059 6.282068 41 H 5.756058 9.426844 2.144175 9.832053 5.514586 42 H 1.081217 6.932739 5.129926 8.201106 3.147972 43 H 7.601879 1.080651 9.814572 2.947164 8.461408 44 H 3.133818 8.477077 6.176578 8.506068 1.081399 45 H 9.018621 2.730280 11.340674 2.164135 9.447505 46 H 7.359674 4.036571 8.847533 2.145799 7.026507 47 H 10.755786 5.070229 13.190920 3.407444 10.804909 48 H 9.430070 5.897184 11.140161 3.408207 8.785125 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136969 8.072388 7.515531 8.387994 33 H 5.723004 4.950953 6.823975 6.188628 7.029308 34 H 7.064733 6.497755 8.284431 7.805210 8.616531 35 H 6.221842 4.672682 7.160931 5.858534 7.009841 36 H 7.681638 6.353280 8.739092 7.592301 8.704872 37 H 6.510042 5.542132 7.606016 6.792168 7.733726 38 H 6.935848 5.266442 7.790163 6.342389 7.536042 39 H 8.799235 7.013709 9.684902 8.089059 9.373507 40 H 11.144196 10.235111 12.380566 11.565739 12.578983 41 H 11.211403 9.484428 12.144834 10.563659 11.854741 42 H 9.182184 8.519730 10.299936 9.712200 10.545963 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628474 8.158808 10.340795 8.982150 10.048057 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978142 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252119 4.736963 0.000000 36 H 9.983288 2.498965 4.712835 4.525491 1.776459 37 H 9.042150 2.476301 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589335 3.459933 3.477963 39 H 10.522047 4.307732 4.524261 4.585401 3.528862 40 H 13.936272 4.492661 6.144199 4.648946 6.446969 41 H 12.999038 5.794674 6.597300 6.122059 5.549822 42 H 11.818782 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145562 4.654402 5.370175 5.918746 44 H 11.027697 6.955231 4.763435 5.186011 7.107038 45 H 4.580330 6.837411 5.915425 7.075678 6.690370 46 H 4.597039 5.568318 4.474298 5.998596 3.809739 47 H 2.673509 8.950707 7.707145 9.120101 8.182308 48 H 2.674384 8.044793 6.687083 8.335579 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049637 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507652 5.346113 4.635669 43 H 6.816070 5.598817 6.649552 8.330699 9.346443 44 H 7.242015 8.324910 3.666386 4.653244 7.098189 45 H 7.995428 6.727323 7.455615 9.302924 11.180921 46 H 5.518176 4.924197 4.365685 5.997822 9.479398 47 H 9.726724 8.522553 8.817004 10.741563 13.283005 48 H 7.835608 7.201628 6.436611 8.065914 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472028 7.596058 0.000000 44 H 5.778468 4.165007 9.283891 0.000000 45 H 11.649232 9.215949 2.257414 10.094347 0.000000 46 H 8.466166 7.973101 4.789492 7.416533 4.295727 47 H 13.195580 11.109070 4.704661 11.264559 2.453956 48 H 10.508257 10.124977 6.341300 8.960004 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476145262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2614 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3075 371. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000563 -0.000002535 -0.000001716 2 9 0.000000368 -0.000001862 -0.000000343 3 9 -0.000000250 0.000001111 0.000000314 4 8 -0.000000220 0.000001160 0.000000525 5 7 -0.000000040 -0.000000833 0.000002645 6 7 0.000000061 -0.000000199 -0.000001222 7 7 -0.000000076 0.000000288 0.000002950 8 7 0.000000078 -0.000001043 0.000004420 9 7 -0.000000366 0.000001942 -0.000000586 10 6 -0.000000052 0.000000018 0.000000135 11 6 0.000000075 -0.000000296 -0.000001288 12 6 0.000000187 -0.000001131 0.000001115 13 6 -0.000000109 0.000000333 0.000000214 14 6 -0.000000084 0.000000861 -0.000002232 15 6 0.000000255 -0.000000836 -0.000001377 16 6 0.000000143 -0.000000615 -0.000000077 17 6 -0.000000281 0.000001577 0.000000544 18 6 0.000000181 -0.000000978 -0.000001369 19 6 0.000000103 -0.000000398 0.000000014 20 6 -0.000000371 0.000001873 0.000000516 21 6 0.000000091 -0.000001353 0.000003239 22 6 0.000000483 -0.000002245 -0.000001599 23 6 -0.000000180 0.000000861 0.000000304 24 6 0.000000149 -0.000000359 -0.000001190 25 6 -0.000000315 0.000000350 0.000004323 26 6 0.000000307 -0.000001039 -0.000001454 27 6 -0.000000140 0.000000969 -0.000000845 28 6 0.000000129 -0.000000444 -0.000001354 29 6 -0.000000193 0.000001550 -0.000000616 30 6 -0.000000123 0.000000839 -0.000000888 31 6 -0.000000309 0.000001434 -0.000000701 32 1 0.000000274 -0.000001084 -0.000001601 33 1 0.000000200 -0.000001160 0.000001167 34 1 0.000000344 -0.000001991 0.000000825 35 1 -0.000000236 0.000001639 -0.000001947 36 1 -0.000000146 0.000001253 -0.000002200 37 1 0.000000018 0.000000569 -0.000003253 38 1 -0.000000301 0.000001257 0.000001494 39 1 -0.000000478 0.000002348 0.000000674 40 1 0.000000229 -0.000001177 -0.000000210 41 1 -0.000000579 0.000002846 0.000000749 42 1 0.000000381 -0.000002389 0.000002905 43 1 0.000000652 -0.000003040 -0.000001800 44 1 -0.000000362 0.000000949 0.000005001 45 1 0.000000455 -0.000002047 -0.000001773 46 1 -0.000000272 0.000001477 -0.000000617 47 1 0.000000236 -0.000000998 -0.000001494 48 1 -0.000000479 0.000002545 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000029 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= -1.18D-11 DEPred=-1.35D-11 R= 8.79D-01 Trust test= 8.79D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00088 0.00191 0.00287 0.00361 0.00551 Eigenvalues --- 0.00612 0.00989 0.01261 0.01481 0.01515 Eigenvalues --- 0.01807 0.01898 0.01974 0.02064 0.02074 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02185 Eigenvalues --- 0.02190 0.02208 0.02211 0.02230 0.02240 Eigenvalues --- 0.02251 0.02270 0.02279 0.02295 0.02472 Eigenvalues --- 0.02521 0.02537 0.02905 0.03120 0.03915 Eigenvalues --- 0.04860 0.04954 0.05527 0.05620 0.05701 Eigenvalues --- 0.05813 0.05856 0.06511 0.06680 0.06874 Eigenvalues --- 0.07373 0.08157 0.08565 0.09338 0.12583 Eigenvalues --- 0.14652 0.15026 0.15663 0.15960 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16047 0.16084 0.16235 0.16871 0.17277 Eigenvalues --- 0.17809 0.18922 0.19904 0.22014 0.22309 Eigenvalues --- 0.22748 0.23092 0.23396 0.23958 0.24219 Eigenvalues --- 0.24400 0.24675 0.24913 0.24943 0.25039 Eigenvalues --- 0.25062 0.25598 0.25863 0.26621 0.27461 Eigenvalues --- 0.27966 0.28782 0.29410 0.30388 0.31307 Eigenvalues --- 0.32284 0.33003 0.33759 0.34457 0.34511 Eigenvalues --- 0.34524 0.34569 0.34800 0.35097 0.35360 Eigenvalues --- 0.35401 0.35412 0.35455 0.35517 0.35544 Eigenvalues --- 0.35568 0.35625 0.35800 0.35957 0.36063 Eigenvalues --- 0.36363 0.41266 0.41811 0.42499 0.42753 Eigenvalues --- 0.43016 0.44994 0.45143 0.45850 0.46260 Eigenvalues --- 0.46740 0.47082 0.47615 0.47668 0.47906 Eigenvalues --- 0.48642 0.48894 0.49799 0.50329 0.52565 Eigenvalues --- 0.53514 0.54086 0.56332 0.57024 0.61554 Eigenvalues --- 0.63977 0.66462 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.43856499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61521 0.38479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 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3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000006 0.000004 NO Predicted change in Energy=-3.477164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706919 2.571207 2 9 0 -3.564563 -1.105300 1.741178 3 9 0 -7.000141 -1.093521 -1.430069 4 8 0 -0.861769 0.275472 -1.258439 5 7 0 -2.122294 2.034148 0.721347 6 7 0 1.547171 -1.025372 0.236491 7 7 0 -1.818820 2.733219 -0.392200 8 7 0 -3.501142 3.733178 0.724231 9 7 0 8.640330 0.951444 -1.672319 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263284 12 6 0 -1.423451 0.801868 1.019780 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518199 -0.931488 15 6 0 0.476646 -1.387766 0.874401 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505775 -0.253425 -1.770219 18 6 0 2.647598 -0.971237 1.061110 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837870 -0.462838 -2.111780 21 6 0 -3.127342 2.640812 1.370075 22 6 0 2.399824 -1.308864 2.368515 23 6 0 -5.713309 -0.886415 -1.124675 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675499 3.740227 -0.346834 26 6 0 5.121654 -0.596192 1.253075 27 6 0 4.007533 -0.140570 -0.839254 28 6 0 6.330163 -0.206302 0.701547 29 6 0 5.211331 0.250963 -1.402102 30 6 0 6.381964 0.221154 -0.632888 31 6 0 7.627017 0.623716 -1.206329 32 1 0 -1.531044 -2.011383 1.027994 33 1 0 -0.364660 1.030350 1.166954 34 1 0 -1.837358 0.404587 1.946590 35 1 0 -0.144508 -2.104977 -1.696920 36 1 0 -1.792999 -2.678381 -1.366024 37 1 0 -0.405643 -3.485396 -0.612989 38 1 0 -1.054403 1.230713 -1.320769 39 1 0 -2.797411 0.069835 -2.524668 40 1 0 -5.986399 -1.439272 0.947424 41 1 0 -5.196567 -0.303469 -3.122333 42 1 0 -3.541970 2.262183 2.294064 43 1 0 3.082640 -1.341135 3.205490 44 1 0 -2.695518 4.502734 -1.113389 45 1 0 5.102680 -0.932096 2.284601 46 1 0 3.095815 -0.119838 -1.425655 47 1 0 7.237128 -0.233034 1.295993 48 1 0 5.251765 0.581386 -2.434627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065164 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802157 7 N 5.923253 4.725795 6.524354 2.776119 1.349364 8 N 7.145684 4.944600 6.338851 4.780482 2.188135 9 N 9.346870 12.839065 15.775453 9.535100 11.078626 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662778 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387511 5.647977 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946714 3.789754 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182870 6.602908 25 C 7.064446 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547432 7.725038 27 C 4.970869 8.057665 11.064631 4.904988 6.688770 28 C 6.075239 9.989727 13.528782 7.469776 8.744372 29 C 6.288260 9.419978 12.285295 6.074849 7.840334 30 C 6.762081 10.311599 13.470137 7.270897 8.800187 31 C 8.186765 11.701656 14.729314 8.496086 10.037645 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271464 3.889744 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934981 2.524532 5.185750 36 H 4.785600 3.907394 5.443364 3.099033 5.164637 37 H 3.825294 4.602796 7.062299 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850986 3.412643 6.090062 4.873477 2.130944 43 H 2.446808 6.810664 11.100099 6.172394 6.682428 44 H 7.999596 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685990 12.661086 7.041733 7.965087 46 H 4.899610 7.440471 10.142801 3.980792 6.039696 47 H 6.775534 10.845993 14.521421 8.507399 9.647233 48 H 7.111892 9.899995 12.406596 6.233161 8.151529 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686779 12.684512 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605097 10.418707 1.545763 13 C 4.665269 3.410805 4.381638 11.814024 1.533405 14 C 3.019230 5.375893 7.007239 10.087749 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648321 12.914406 2.574927 17 C 5.491361 3.696593 4.702692 12.206112 2.546351 18 C 1.376179 5.981972 7.749324 6.861572 4.432242 19 C 6.845838 5.213176 5.191366 14.210638 3.864400 20 C 6.826388 4.720848 5.237973 13.559322 3.841438 21 C 6.047892 2.196903 1.322916 12.271441 3.592774 22 C 2.313636 6.461960 7.933931 7.770537 4.805822 23 C 7.388277 5.367058 5.445436 14.481181 4.329588 24 C 2.452006 6.698590 8.599565 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729544 4.116152 26 C 3.740932 7.871600 9.663113 4.830547 6.827418 27 C 2.827275 6.511904 8.592474 4.832112 5.603606 28 C 4.874851 8.731723 10.591250 3.508915 7.926343 29 C 4.211899 7.523597 9.620515 3.510231 6.895677 30 C 5.068025 8.580283 10.576004 2.591131 7.960838 31 C 6.462643 9.712705 11.714595 1.162478 9.278416 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442328 2.158854 34 H 4.052685 3.300425 3.916868 11.098536 2.193349 35 H 2.786647 5.283346 7.156327 9.301381 2.825795 36 H 4.056750 5.498582 6.956652 11.050964 2.763861 37 H 3.253739 6.380986 7.967313 10.131010 3.498647 38 H 3.779308 1.924603 4.053503 9.705125 1.932045 39 H 5.262972 3.549461 4.946783 11.503290 2.706995 40 H 7.578352 6.047560 5.742870 15.050575 4.727331 41 H 7.568410 5.299459 5.827953 13.969147 4.711577 42 H 6.398513 3.226009 2.151714 12.878613 4.001155 43 H 3.357428 7.319019 8.674762 7.741889 5.824662 44 H 7.098066 2.102355 2.148974 11.892246 4.950476 45 H 4.104278 8.276892 9.910867 5.632043 7.117914 46 H 2.445613 5.775950 7.936472 5.652445 4.823328 47 H 5.841743 9.677749 11.461596 3.490392 8.904968 48 H 4.841545 7.667793 9.824742 3.492912 7.224363 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696821 8.332077 6.600553 4.727165 27 C 5.215391 5.817197 7.052322 5.366779 4.118164 28 C 7.356753 7.825357 9.435243 7.674170 5.974061 29 C 6.577242 7.084444 8.321749 6.637865 5.503195 30 C 7.538503 7.999565 9.435852 7.695201 6.303438 31 C 8.912710 9.321924 10.734790 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869992 8.599354 6.909077 4.857622 46 H 4.561169 5.220485 6.206698 4.603983 3.709171 47 H 8.296814 8.726565 10.419215 8.650226 6.871336 48 H 7.040633 7.519311 8.571949 6.966086 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287339 6.818526 4.491424 4.968085 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869840 4.320260 7.246762 5.536081 5.045458 26 C 9.122220 9.148242 2.509674 10.487173 10.513428 27 C 8.110636 7.571606 2.480084 9.410845 8.942278 28 C 10.317354 10.141870 3.778319 11.674592 11.519791 29 C 9.431078 8.739443 3.759510 10.714048 10.099486 30 C 10.461344 9.964242 4.270470 11.783218 11.337532 31 C 11.806490 11.181521 5.699102 13.113760 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743633 34 H 2.891706 4.126895 4.774076 4.169122 5.121120 35 H 4.555609 3.838194 4.085089 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662456 4.779957 7.091258 4.347834 5.340090 43 H 7.571432 8.327545 2.219110 8.913142 9.580149 44 H 5.756532 4.869188 7.952465 6.317574 5.499397 45 H 9.245054 9.539793 2.743335 10.612910 10.879472 46 H 7.347840 6.611926 2.666417 8.602719 7.970682 47 H 11.248749 11.171931 4.654449 12.614972 12.548757 48 H 9.771312 8.822293 4.627364 10.999160 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812713 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589199 7.940984 0.000000 26 C 8.862158 3.026626 11.096592 1.402549 9.064207 27 C 7.970174 3.773516 9.753589 1.402124 7.743770 28 C 9.899364 4.409307 12.200117 2.423994 9.888182 29 C 9.106581 4.955319 10.987191 2.424555 8.688535 30 C 10.014665 5.216015 12.155829 2.801069 9.721282 31 C 11.241120 6.621021 13.425776 4.229721 10.797833 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642666 3.869750 34 H 2.645209 4.589951 5.111003 6.037913 4.133856 35 H 6.389544 4.861603 5.729215 4.885456 6.511149 36 H 6.128664 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636519 5.931933 5.352021 7.578437 38 H 3.677784 5.656143 5.121141 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269614 40 H 4.999992 8.506777 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932736 5.129927 8.201105 3.147972 43 H 7.601877 1.080651 9.814572 2.947165 8.461407 44 H 3.133818 8.477077 6.176578 8.506068 1.081399 45 H 9.018608 2.730279 11.340673 2.164135 9.447492 46 H 7.359687 4.036572 8.847536 2.145799 7.026523 47 H 10.755776 5.070229 13.190919 3.407444 10.804899 48 H 9.430081 5.897184 11.140164 3.408207 8.785139 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136969 8.072389 7.515530 8.387994 33 H 5.722998 4.950959 6.823970 6.188632 7.029308 34 H 7.064728 6.497759 8.284426 7.805213 8.616531 35 H 6.221845 4.672678 7.160933 5.858531 7.009841 36 H 7.681641 6.353277 8.739095 7.592299 8.704872 37 H 6.510047 5.542128 7.606021 6.792163 7.733726 38 H 6.935845 5.266447 7.790160 6.342394 7.536043 39 H 8.799235 7.013712 9.684902 8.089062 9.373508 40 H 11.144194 10.235112 12.380565 11.565740 12.578983 41 H 11.211404 9.484431 12.144834 10.563661 11.854743 42 H 9.182176 8.519736 10.299929 9.712205 10.545962 43 H 2.919665 4.319344 4.254877 5.319399 5.297115 44 H 9.628467 8.158818 10.340790 8.982159 10.048059 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978141 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983288 2.498965 4.712834 4.525491 1.776459 37 H 9.042150 2.476301 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528862 40 H 13.936272 4.492660 6.144198 4.648945 6.446970 41 H 12.999040 5.794673 6.597300 6.122059 5.549823 42 H 11.818782 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654401 5.370173 5.918746 44 H 11.027699 6.955231 4.763435 5.186011 7.107039 45 H 4.580330 6.837413 5.915415 7.075669 6.690376 46 H 4.597039 5.568317 4.474309 5.998604 3.809731 47 H 2.673509 8.950708 7.707138 9.120095 8.182312 48 H 2.674384 8.044792 6.687091 8.335585 6.072933 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691986 2.415593 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635670 43 H 6.816070 5.598818 6.649552 8.330699 9.346442 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995433 6.727332 7.455609 9.302923 11.180919 46 H 5.518170 4.924187 4.365696 5.997827 9.479400 47 H 9.726728 8.522560 8.817000 10.741562 13.283003 48 H 7.835604 7.201621 6.436619 8.065918 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472028 7.596056 0.000000 44 H 5.778467 4.165007 9.283891 0.000000 45 H 11.649231 9.215936 2.257412 10.094335 0.000000 46 H 8.466170 7.973113 4.789493 7.416550 4.295727 47 H 13.195580 11.109059 4.704661 11.264549 2.453956 48 H 10.508260 10.124987 6.341301 8.960019 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475997601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2723 1894. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000560 -0.000002506 -0.000001668 2 9 0.000000352 -0.000001857 -0.000000349 3 9 -0.000000274 0.000001109 0.000000304 4 8 -0.000000207 0.000001120 0.000000524 5 7 -0.000000163 -0.000000968 0.000002934 6 7 0.000000074 -0.000000194 -0.000001219 7 7 0.000000107 0.000000348 0.000002738 8 7 0.000000267 -0.000001242 0.000004445 9 7 -0.000000425 0.000001922 -0.000000560 10 6 -0.000000087 -0.000000005 0.000000117 11 6 0.000000056 -0.000000313 -0.000001311 12 6 0.000000235 -0.000001222 0.000001086 13 6 -0.000000128 0.000000337 0.000000239 14 6 -0.000000086 0.000000876 -0.000002234 15 6 0.000000303 -0.000000830 -0.000001406 16 6 0.000000164 -0.000000601 -0.000000104 17 6 -0.000000249 0.000001576 0.000000579 18 6 0.000000120 -0.000000969 -0.000001399 19 6 0.000000126 -0.000000397 0.000000038 20 6 -0.000000357 0.000001882 0.000000485 21 6 -0.000000040 -0.000001107 0.000003120 22 6 0.000000489 -0.000002271 -0.000001590 23 6 -0.000000186 0.000000849 0.000000337 24 6 0.000000174 -0.000000356 -0.000001155 25 6 -0.000000576 0.000000487 0.000004430 26 6 0.000000297 -0.000001059 -0.000001447 27 6 -0.000000179 0.000000973 -0.000000839 28 6 0.000000109 -0.000000494 -0.000001264 29 6 -0.000000268 0.000001574 -0.000000671 30 6 -0.000000194 0.000000816 -0.000000842 31 6 -0.000000069 0.000001513 -0.000000812 32 1 0.000000279 -0.000001083 -0.000001593 33 1 0.000000236 -0.000001144 0.000001168 34 1 0.000000339 -0.000001979 0.000000826 35 1 -0.000000239 0.000001634 -0.000001944 36 1 -0.000000140 0.000001252 -0.000002199 37 1 0.000000021 0.000000564 -0.000003253 38 1 -0.000000317 0.000001287 0.000001494 39 1 -0.000000476 0.000002354 0.000000661 40 1 0.000000225 -0.000001176 -0.000000214 41 1 -0.000000585 0.000002844 0.000000739 42 1 0.000000426 -0.000002398 0.000002852 43 1 0.000000649 -0.000003045 -0.000001805 44 1 -0.000000331 0.000000915 0.000005000 45 1 0.000000460 -0.000002074 -0.000001795 46 1 -0.000000280 0.000001504 -0.000000609 47 1 0.000000263 -0.000001024 -0.000001502 48 1 -0.000000475 0.000002581 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000048 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= 1.96D-11 DEPred=-3.48D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 2.08D-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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00097 0.00237 0.00279 0.00368 0.00542 Eigenvalues --- 0.00585 0.00987 0.01255 0.01453 0.01520 Eigenvalues --- 0.01806 0.01890 0.01960 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02161 0.02174 0.02184 Eigenvalues --- 0.02187 0.02206 0.02211 0.02223 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02296 0.02468 Eigenvalues --- 0.02519 0.02539 0.02906 0.03151 0.03896 Eigenvalues --- 0.04829 0.04939 0.05518 0.05616 0.05701 Eigenvalues --- 0.05803 0.05857 0.06467 0.06680 0.06852 Eigenvalues --- 0.07369 0.08062 0.08542 0.09319 0.12431 Eigenvalues --- 0.14246 0.14846 0.15683 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16054 0.16090 0.16228 0.16870 0.17307 Eigenvalues --- 0.17731 0.18881 0.20034 0.22006 0.22308 Eigenvalues --- 0.22744 0.22995 0.23393 0.23834 0.24200 Eigenvalues --- 0.24379 0.24681 0.24924 0.24974 0.25038 Eigenvalues --- 0.25092 0.25595 0.25863 0.26587 0.27444 Eigenvalues --- 0.27899 0.28731 0.29401 0.30294 0.31248 Eigenvalues --- 0.32280 0.33020 0.33762 0.34456 0.34504 Eigenvalues --- 0.34532 0.34567 0.34802 0.35092 0.35238 Eigenvalues --- 0.35398 0.35410 0.35445 0.35509 0.35543 Eigenvalues --- 0.35559 0.35624 0.35799 0.35982 0.36043 Eigenvalues --- 0.36448 0.41290 0.41842 0.42480 0.42610 Eigenvalues --- 0.43016 0.44941 0.45135 0.45856 0.46293 Eigenvalues --- 0.46743 0.47075 0.47624 0.47667 0.47892 Eigenvalues --- 0.48720 0.48871 0.49798 0.50332 0.52578 Eigenvalues --- 0.53531 0.54162 0.56292 0.56937 0.61485 Eigenvalues --- 0.64010 0.66610 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.69270662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.65007452D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12413 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00001 -0.00001 3.13352 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 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3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 -0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98517 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82147 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93754 0.00000 0.00000 0.00000 0.00000 -2.93754 D38 -0.88864 0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05565 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 -0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 D64 -1.24222 0.00000 0.00000 0.00000 0.00000 -1.24222 D65 -2.17897 0.00000 0.00000 0.00000 0.00000 -2.17897 D66 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0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 0.00001 0.00001 -3.13583 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00168 D89 -3.04979 0.00000 0.00000 0.00006 0.00006 -3.04973 D90 0.09235 0.00000 0.00000 0.00006 0.00006 0.09241 D91 0.09604 0.00000 0.00000 0.00006 0.00006 0.09610 D92 -3.04501 0.00000 0.00000 0.00006 0.00006 -3.04494 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01185 0.00000 0.00000 0.00001 0.00001 0.01186 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.095864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747957 -1.706910 2.571215 2 9 0 -3.564564 -1.105284 1.741184 3 9 0 -7.000140 -1.093530 -1.430063 4 8 0 -0.861769 0.275463 -1.258443 5 7 0 -2.122292 2.034152 0.721333 6 7 0 1.547170 -1.025372 0.236497 7 7 0 -1.818817 2.733217 -0.392217 8 7 0 -3.501144 3.733179 0.724204 9 7 0 8.640327 0.951456 -1.672315 10 6 0 -1.551564 -0.214008 -0.138222 11 6 0 -0.886398 -1.566808 0.263293 12 6 0 -1.423449 0.801874 1.019773 13 6 0 -3.028292 -0.454905 -0.473741 14 6 0 -0.802945 -2.518206 -0.931473 15 6 0 0.476645 -1.387762 0.874409 16 6 0 -3.962203 -0.885163 0.468919 17 6 0 -3.505774 -0.253438 -1.770219 18 6 0 2.647599 -0.971236 1.061114 19 6 0 -5.297948 -1.106791 0.179787 20 6 0 -4.837869 -0.462854 -2.111779 21 6 0 -3.127344 2.640818 1.370056 22 6 0 2.399826 -1.308858 2.368521 23 6 0 -5.713308 -0.886422 -1.124671 24 6 0 3.942190 -0.567592 0.494665 25 6 0 -2.675499 3.740224 -0.346859 26 6 0 5.121666 -0.596259 1.253056 27 6 0 4.007519 -0.140503 -0.839231 28 6 0 6.330174 -0.206365 0.701528 29 6 0 5.211317 0.251034 -1.402078 30 6 0 6.381961 0.221160 -0.632885 31 6 0 7.627014 0.623725 -1.206326 32 1 0 -1.531045 -2.011377 1.028005 33 1 0 -0.364658 1.030357 1.166944 34 1 0 -1.837354 0.404599 1.946586 35 1 0 -0.144508 -2.104989 -1.696907 36 1 0 -1.792999 -2.678390 -1.366008 37 1 0 -0.405644 -3.485401 -0.612968 38 1 0 -1.054402 1.230704 -1.320778 39 1 0 -2.797410 0.069815 -2.524670 40 1 0 -5.986400 -1.439261 0.947433 41 1 0 -5.196565 -0.303492 -3.122333 42 1 0 -3.541972 2.262192 2.294045 43 1 0 3.082643 -1.341122 3.205495 44 1 0 -2.695518 4.502726 -1.113418 45 1 0 5.102701 -0.932221 2.284563 46 1 0 3.095792 -0.119721 -1.425616 47 1 0 7.237148 -0.233149 1.295957 48 1 0 5.251741 0.581510 -2.434587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432689 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602966 4.267238 6.291518 0.000000 5 N 5.065169 3.602263 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708534 3.119295 4.802156 7 N 5.923258 4.725793 6.524356 2.776120 1.349364 8 N 7.145689 4.944593 6.338845 4.780480 2.188135 9 N 9.346869 12.839062 15.775451 9.535097 11.078617 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361547 2.389613 3.834599 12 C 3.662782 2.956697 6.379165 2.404758 1.447742 13 C 5.009923 2.369910 4.134969 2.417233 2.905932 14 C 3.915651 4.094629 6.378363 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223076 1.351011 3.588678 3.734103 3.459968 17 C 6.249388 3.613731 3.609994 2.744524 3.654438 18 C 2.535796 6.250714 9.964927 4.387512 5.647979 19 C 6.529321 2.332935 2.342915 4.864033 4.499287 20 C 7.394563 4.108449 2.353276 4.133118 4.651442 21 C 5.946719 3.789746 6.065028 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128638 5.859905 23 C 7.488706 3.588611 1.338691 4.990521 4.983259 24 C 3.976586 7.628517 11.122759 5.182870 6.602907 25 C 7.064451 5.350636 6.575791 4.015616 2.087523 26 C 4.701109 8.714813 12.425159 6.547443 7.725071 27 C 4.970868 8.057654 11.064624 4.904970 6.688727 28 C 6.075238 9.989733 13.528785 7.469785 8.744398 29 C 6.288258 9.419967 12.285289 6.074833 7.840294 30 C 6.762080 10.311596 13.470135 7.270894 8.800180 31 C 8.186764 11.701654 14.729313 8.496083 10.037636 32 H 2.769124 2.337697 6.065933 3.302334 4.099990 33 H 3.271470 3.889744 7.435386 2.588336 2.072547 34 H 3.395948 2.303300 6.348268 3.352709 2.058610 35 H 4.378565 4.951431 6.934980 2.524533 5.185750 36 H 4.785599 3.907397 5.443363 3.099034 5.164637 37 H 3.825291 4.602799 7.062298 3.843017 5.932343 38 H 5.198623 4.597104 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853691 40 H 6.932522 2.570384 2.607621 5.836781 5.200677 41 H 8.350055 5.192312 2.596309 4.753918 5.448807 42 H 5.850990 3.412633 6.090056 4.873475 2.130943 43 H 2.446808 6.810666 11.100099 6.172395 6.682431 44 H 7.999601 6.352462 7.067398 4.610143 3.128699 45 H 4.432394 8.686005 12.661091 7.041753 7.965148 46 H 4.899608 7.440450 10.142789 3.980755 6.039616 47 H 6.775534 10.846005 14.521426 8.507414 9.647278 48 H 7.111891 9.899978 12.406587 6.233135 8.151464 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954649 2.253119 0.000000 9 N 7.606858 10.686768 12.684502 0.000000 10 C 3.225039 2.970197 4.486081 10.372386 0.000000 11 C 2.493216 4.448518 5.927833 10.042247 1.560042 12 C 3.574483 2.424895 3.605097 10.418699 1.545763 13 C 4.665268 3.410805 4.381633 11.814021 1.533404 14 C 3.019230 5.375894 7.007237 10.087754 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648315 12.914403 2.574927 17 C 5.491360 3.696595 4.702689 12.206110 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432242 19 C 6.845837 5.213176 5.191359 14.210636 3.864400 20 C 6.826386 4.720850 5.237970 13.559320 3.841438 21 C 6.047890 2.196904 1.322915 12.271432 3.592772 22 C 2.313636 6.461965 7.933937 7.770535 4.805824 23 C 7.388276 5.367059 5.445431 14.481179 4.329588 24 C 2.452006 6.698589 8.599566 5.392198 5.541381 25 C 6.393914 1.322885 1.352374 11.729534 4.116152 26 C 3.740930 7.871635 9.663155 4.830547 6.827428 27 C 2.827278 6.511857 8.592425 4.832112 5.603590 28 C 4.874849 8.731751 10.591286 3.508915 7.926351 29 C 4.211902 7.523552 9.620467 3.510231 6.895662 30 C 5.068025 8.580275 10.575998 2.591131 7.960835 31 C 6.462643 9.712696 11.714587 1.162478 9.278412 32 H 3.327777 4.960949 6.080585 10.932836 2.142672 33 H 2.957505 2.728607 4.163990 9.442318 2.158854 34 H 4.052682 3.300425 3.916868 11.098527 2.193349 35 H 2.786646 5.283348 7.156326 9.301386 2.825795 36 H 4.056750 5.498584 6.956649 11.050968 2.763861 37 H 3.253739 6.380987 7.967311 10.131017 3.498647 38 H 3.779306 1.924604 4.053502 9.705118 1.932045 39 H 5.262970 3.549465 4.946783 11.503287 2.706994 40 H 7.578351 6.047560 5.742862 15.050572 4.727331 41 H 7.568408 5.299463 5.827951 13.969145 4.711577 42 H 6.398512 3.226009 2.151713 12.878604 4.001152 43 H 3.357428 7.319022 8.674767 7.741886 5.824664 44 H 7.098065 2.102355 2.148974 11.892235 4.950476 45 H 4.104272 8.276956 9.910945 5.632043 7.117933 46 H 2.445619 5.775860 7.936381 5.652446 4.823297 47 H 5.841740 9.677798 11.461657 3.490392 8.904982 48 H 4.841549 7.667718 9.824661 3.492912 7.224340 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566685 3.637832 1.396221 3.624631 4.913289 18 C 3.671561 4.440614 5.902382 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740654 4.802543 2.440860 4.679552 6.165780 21 C 4.893963 2.531337 3.604566 6.108633 5.428062 22 C 3.911239 4.570748 6.186449 4.755021 2.436641 23 C 5.068375 5.084474 2.796288 5.178003 6.524047 24 C 4.936317 5.562486 7.038332 5.324948 3.581464 25 C 5.633627 3.474077 4.211848 6.558672 6.141966 26 C 6.165909 6.696844 8.332084 6.600535 4.727163 27 C 5.215394 5.817163 7.052310 5.366800 4.118166 28 C 7.356750 7.825375 9.435249 7.674157 5.974060 29 C 6.577245 7.084413 8.321738 6.637884 5.503196 30 C 7.538503 7.999559 9.435850 7.695204 6.303438 31 C 8.912710 9.321917 10.734788 9.000638 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831089 4.230369 3.117165 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235654 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755428 3.871273 2.129542 3.635110 4.939404 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624586 5.710979 3.426277 5.385975 7.023881 42 H 5.083038 2.871313 3.912432 6.384235 5.611312 43 H 4.945784 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009793 7.273818 6.979393 45 H 6.352759 6.870037 8.599367 6.909044 4.857617 46 H 4.561175 5.220422 6.206676 4.604026 3.709175 47 H 8.296810 8.726597 10.419226 8.650204 6.871334 48 H 7.040638 7.519263 8.571932 6.966119 6.134250 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811437 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733842 4.287336 6.818529 4.491418 4.968083 22 C 6.653076 7.288291 1.372840 8.005443 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910812 7.791056 1.469612 9.261211 9.159364 25 C 4.869836 4.320260 7.246765 5.536077 5.045458 26 C 9.122227 9.148248 2.509673 10.487178 10.513432 27 C 8.110626 7.571596 2.480084 9.410836 8.942269 28 C 10.317359 10.141875 3.778319 11.674597 11.519795 29 C 9.431068 8.739433 3.759510 10.714040 10.099478 30 C 10.461341 9.964240 4.270469 11.783216 11.337530 31 C 11.806487 11.181518 5.699102 13.113758 12.544871 32 H 2.737054 3.849670 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891707 4.126897 4.774074 4.169124 5.121122 35 H 4.555609 3.838193 4.085087 5.574615 4.989626 36 H 3.359772 2.996227 5.340806 4.140540 3.838751 37 H 4.536610 4.625539 4.294865 5.497352 5.570174 38 H 4.016866 2.900672 4.922068 5.071810 4.220005 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915044 3.399936 1.084103 42 H 3.662448 4.779953 7.091260 4.347826 5.340086 43 H 7.571433 8.327546 2.219110 8.913143 9.580149 44 H 5.756529 4.869188 7.952468 6.317571 5.499397 45 H 9.245067 9.539803 2.743333 10.612919 10.879479 46 H 7.347820 6.611906 2.666418 8.602703 7.970667 47 H 11.248759 11.171939 4.654449 12.614980 12.548764 48 H 9.771296 8.822278 4.627364 10.999147 10.148651 21 22 23 24 25 21 C 0.000000 22 C 6.866329 0.000000 23 C 5.035106 8.843290 0.000000 24 C 7.812714 2.537656 9.795536 0.000000 25 C 2.088218 7.656725 5.589197 7.940984 0.000000 26 C 8.862196 3.026627 11.096596 1.402549 9.064248 27 C 7.970129 3.773513 9.753581 1.402124 7.743720 28 C 9.899395 4.409307 12.200120 2.423994 9.888216 29 C 9.106539 4.955316 10.987183 2.424555 8.688486 30 C 10.014659 5.216013 12.155827 2.801069 9.721276 31 C 11.241113 6.621019 13.425774 4.229720 10.797825 32 H 4.930323 4.212156 4.836410 5.685531 6.023366 33 H 3.204258 3.815505 6.126467 4.642664 3.869750 34 H 2.645209 4.589952 5.111005 6.037910 4.133856 35 H 6.389543 4.861601 5.729214 4.885455 6.511149 36 H 6.128662 5.779455 4.317200 6.388268 6.558664 37 H 6.990750 4.636516 5.931933 5.352020 7.578437 38 H 3.677784 5.656146 5.121141 5.612096 3.142318 39 H 4.678440 7.270166 3.372959 7.412480 4.269616 40 H 4.999986 8.506778 2.161903 9.977058 6.282064 41 H 5.756057 9.426844 2.144175 9.832052 5.514587 42 H 1.081217 6.932742 5.129921 8.201105 3.147972 43 H 7.601882 1.080651 9.814573 2.947163 8.461412 44 H 3.133818 8.477083 6.176576 8.506069 1.081398 45 H 9.018679 2.730282 11.340680 2.164134 9.447567 46 H 7.359605 4.036569 8.847522 2.145799 7.026428 47 H 10.755830 5.070230 13.190926 3.407444 10.804958 48 H 9.430011 5.897181 11.140152 3.408207 8.785056 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805275 6.136972 8.072386 7.515534 8.387994 33 H 5.723028 4.950917 6.823992 6.188596 7.029300 34 H 7.064748 6.497728 8.284441 7.805185 8.616523 35 H 6.221827 4.672702 7.160920 5.858552 7.009844 36 H 7.681625 6.353297 8.739082 7.592317 8.704875 37 H 6.510019 5.542161 7.605999 6.792194 7.733730 38 H 6.935865 5.266416 7.790177 6.342365 7.536038 39 H 8.799240 7.013700 9.684907 8.089052 9.373506 40 H 11.144200 10.235104 12.380569 11.565732 12.578981 41 H 11.211406 9.484423 12.144837 10.563654 11.854741 42 H 9.182213 8.519694 10.299959 9.712166 10.545956 43 H 2.919667 4.319340 4.254878 5.319393 5.297112 44 H 9.628510 8.158766 10.340826 8.982107 10.048052 45 H 1.085005 3.403576 2.130623 3.873398 3.387964 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346531 3.260660 0.000000 34 H 9.978133 2.602798 1.779958 0.000000 35 H 8.251248 3.058822 4.252117 4.736962 0.000000 36 H 9.983292 2.498965 4.712835 4.525492 1.776459 37 H 9.042156 2.476301 4.854053 4.871675 1.774444 38 H 8.703362 4.031756 2.589333 3.459932 3.477963 39 H 10.522046 4.307730 4.524261 4.585403 3.528860 40 H 13.936270 4.492660 6.144199 4.648947 6.446970 41 H 12.999038 5.794671 6.597301 6.122062 5.549821 42 H 11.818774 4.889793 3.589304 2.545015 6.822224 43 H 6.631448 5.145563 4.654405 5.370174 5.918745 44 H 11.027690 6.955230 4.763434 5.186011 7.107039 45 H 4.580330 6.837404 5.915471 7.075711 6.690343 46 H 4.597039 5.568325 4.474233 5.998550 3.809781 47 H 2.673509 8.950704 7.707175 9.120123 8.182290 48 H 2.674384 8.044798 6.687034 8.335541 6.072968 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147058 4.691983 2.415594 0.000000 40 H 4.946924 6.145435 6.049636 4.949997 0.000000 41 H 4.506560 6.274900 4.770416 2.500501 4.298466 42 H 6.392516 7.163945 4.507651 5.346112 4.635661 43 H 6.816070 5.598816 6.649554 8.330699 9.346443 44 H 7.242014 8.324911 3.666386 4.653247 7.098184 45 H 7.995402 6.727279 7.455645 9.302932 11.180928 46 H 5.518208 4.924252 4.365633 5.997806 9.479386 47 H 9.726707 8.522524 8.817027 10.741570 13.283012 48 H 7.835635 7.201671 6.436572 8.065902 11.908710 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472028 7.596061 0.000000 44 H 5.778469 4.165007 9.283895 0.000000 45 H 11.649236 9.216005 2.257422 10.094411 0.000000 46 H 8.466157 7.973037 4.789487 7.416452 4.295726 47 H 13.195585 11.109111 4.704663 11.264611 2.453957 48 H 10.508250 10.124922 6.341295 8.959930 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625717 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478642943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2164 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000495 -0.000002540 -0.000001827 2 9 0.000000375 -0.000001876 -0.000000279 3 9 -0.000000166 0.000001125 0.000000340 4 8 -0.000000229 0.000001194 0.000000478 5 7 0.000000283 -0.000000692 0.000002032 6 7 0.000000079 -0.000000154 -0.000001119 7 7 -0.000000509 0.000000279 0.000003446 8 7 -0.000000281 -0.000000459 0.000004273 9 7 -0.000000299 0.000001965 -0.000000614 10 6 0.000000094 0.000000099 0.000000279 11 6 0.000000148 -0.000000246 -0.000001240 12 6 0.000000138 -0.000000938 0.000001184 13 6 0.000000021 0.000000326 0.000000101 14 6 -0.000000059 0.000000823 -0.000002243 15 6 0.000000152 -0.000000911 -0.000001338 16 6 0.000000036 -0.000000687 0.000000107 17 6 -0.000000444 0.000001599 0.000000331 18 6 0.000000396 -0.000000982 -0.000001338 19 6 -0.000000048 -0.000000399 -0.000000120 20 6 -0.000000443 0.000001837 0.000000620 21 6 0.000000388 -0.000001842 0.000003380 22 6 0.000000497 -0.000002213 -0.000001721 23 6 -0.000000086 0.000000903 0.000000233 24 6 0.000000056 -0.000000351 -0.000001254 25 6 0.000000181 -0.000000053 0.000004142 26 6 0.000000195 -0.000001032 -0.000001494 27 6 -0.000000115 0.000000932 -0.000000761 28 6 0.000000118 -0.000000454 -0.000001259 29 6 -0.000000311 0.000001501 -0.000000617 30 6 -0.000000077 0.000000876 -0.000000956 31 6 -0.000000368 0.000001411 -0.000000684 32 1 0.000000278 -0.000001077 -0.000001596 33 1 0.000000109 -0.000001217 0.000001168 34 1 0.000000343 -0.000002025 0.000000841 35 1 -0.000000234 0.000001645 -0.000001962 36 1 -0.000000176 0.000001253 -0.000002211 37 1 0.000000011 0.000000569 -0.000003265 38 1 -0.000000293 0.000001222 0.000001481 39 1 -0.000000463 0.000002348 0.000000702 40 1 0.000000257 -0.000001179 -0.000000185 41 1 -0.000000548 0.000002844 0.000000793 42 1 0.000000227 -0.000002417 0.000003137 43 1 0.000000659 -0.000003027 -0.000001804 44 1 -0.000000429 0.000001032 0.000005002 45 1 0.000000477 -0.000002041 -0.000001751 46 1 -0.000000217 0.000001477 -0.000000619 47 1 0.000000258 -0.000000993 -0.000001471 48 1 -0.000000475 0.000002546 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000060 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 1.05D-11 DEPred=-9.10D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.24D-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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00185 0.00291 0.00363 0.00553 Eigenvalues --- 0.00602 0.00989 0.01259 0.01488 0.01517 Eigenvalues --- 0.01807 0.01901 0.01975 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02171 0.02176 0.02184 Eigenvalues --- 0.02191 0.02209 0.02211 0.02232 0.02240 Eigenvalues --- 0.02252 0.02270 0.02279 0.02295 0.02473 Eigenvalues --- 0.02521 0.02538 0.02905 0.03127 0.03907 Eigenvalues --- 0.04849 0.04954 0.05526 0.05620 0.05701 Eigenvalues --- 0.05813 0.05852 0.06518 0.06676 0.06860 Eigenvalues --- 0.07399 0.08125 0.08560 0.09332 0.12561 Eigenvalues --- 0.14673 0.15028 0.15637 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16052 0.16078 0.16232 0.16879 0.17269 Eigenvalues --- 0.17769 0.18932 0.19981 0.22009 0.22305 Eigenvalues --- 0.22744 0.23046 0.23386 0.23905 0.24201 Eigenvalues --- 0.24377 0.24675 0.24902 0.24952 0.25041 Eigenvalues --- 0.25060 0.25615 0.25863 0.26619 0.27422 Eigenvalues --- 0.27990 0.28794 0.29429 0.30439 0.31336 Eigenvalues --- 0.32259 0.33010 0.33705 0.34456 0.34501 Eigenvalues --- 0.34525 0.34570 0.34801 0.35099 0.35297 Eigenvalues --- 0.35400 0.35412 0.35458 0.35509 0.35546 Eigenvalues --- 0.35563 0.35625 0.35783 0.35966 0.36099 Eigenvalues --- 0.36358 0.41245 0.41839 0.42482 0.42908 Eigenvalues --- 0.43011 0.44859 0.45105 0.45878 0.46243 Eigenvalues --- 0.46737 0.47033 0.47617 0.47667 0.47899 Eigenvalues --- 0.48627 0.48891 0.49773 0.50271 0.52375 Eigenvalues --- 0.53438 0.54082 0.56383 0.56991 0.61494 Eigenvalues --- 0.64011 0.66548 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.94708833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29695 0.70305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 0.00000 1.89168 A36 1.98247 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.394919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706915 2.571210 2 9 0 -3.564564 -1.105295 1.741180 3 9 0 -7.000140 -1.093524 -1.430068 4 8 0 -0.861769 0.275470 -1.258440 5 7 0 -2.122294 2.034149 0.721343 6 7 0 1.547171 -1.025371 0.236493 7 7 0 -1.818820 2.733218 -0.392204 8 7 0 -3.501144 3.733178 0.724224 9 7 0 8.640330 0.951445 -1.672318 10 6 0 -1.551565 -0.214007 -0.138222 11 6 0 -0.886398 -1.566809 0.263287 12 6 0 -1.423451 0.801870 1.019778 13 6 0 -3.028293 -0.454903 -0.473742 14 6 0 -0.802944 -2.518201 -0.931484 15 6 0 0.476646 -1.387764 0.874404 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505775 -0.253429 -1.770219 18 6 0 2.647599 -0.971236 1.061112 19 6 0 -5.297948 -1.106794 0.179782 20 6 0 -4.837869 -0.462843 -2.111780 21 6 0 -3.127344 2.640813 1.370070 22 6 0 2.399825 -1.308860 2.368517 23 6 0 -5.713308 -0.886417 -1.124674 24 6 0 3.942190 -0.567592 0.494663 25 6 0 -2.675500 3.740226 -0.346840 26 6 0 5.121658 -0.596212 1.253069 27 6 0 4.007529 -0.140550 -0.839248 28 6 0 6.330167 -0.206321 0.701541 29 6 0 5.211328 0.250984 -1.402095 30 6 0 6.381964 0.221155 -0.632888 31 6 0 7.627017 0.623717 -1.206329 32 1 0 -1.531044 -2.011381 1.027997 33 1 0 -0.364660 1.030352 1.166951 34 1 0 -1.837357 0.404591 1.946589 35 1 0 -0.144507 -2.104980 -1.696916 36 1 0 -1.792999 -2.678384 -1.366019 37 1 0 -0.405643 -3.485397 -0.612983 38 1 0 -1.054403 1.230711 -1.320771 39 1 0 -2.797411 0.069829 -2.524668 40 1 0 -5.986399 -1.439269 0.947426 41 1 0 -5.196566 -0.303476 -3.122334 42 1 0 -3.541972 2.262185 2.294059 43 1 0 3.082641 -1.341129 3.205492 44 1 0 -2.695520 4.502732 -1.113396 45 1 0 5.102686 -0.932132 2.284590 46 1 0 3.095809 -0.119803 -1.425644 47 1 0 7.237134 -0.233069 1.295982 48 1 0 5.251758 0.581422 -2.434615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602265 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119295 4.802157 7 N 5.923254 4.725795 6.524354 2.776120 1.349364 8 N 7.145685 4.944597 6.338848 4.780481 2.188135 9 N 9.346870 12.839065 15.775452 9.535100 11.078626 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389613 3.834599 12 C 3.662778 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459969 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499287 20 C 7.394562 4.108449 2.353276 4.133118 4.651441 21 C 5.946715 3.789751 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128637 5.859902 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182870 6.602909 25 C 7.064447 5.350639 6.575792 4.015616 2.087523 26 C 4.701109 8.714807 12.425158 6.547435 7.725049 27 C 4.970869 8.057663 11.064629 4.904983 6.688759 28 C 6.075238 9.989729 13.528783 7.469779 8.744381 29 C 6.288259 9.419975 12.285293 6.074845 7.840324 30 C 6.762081 10.311599 13.470137 7.270896 8.800187 31 C 8.186765 11.701656 14.729314 8.496086 10.037644 32 H 2.769123 2.337696 6.065934 3.302334 4.099991 33 H 3.271465 3.889745 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348267 3.352709 2.058610 35 H 4.378566 4.951430 6.934980 2.524533 5.185750 36 H 4.785600 3.907394 5.443363 3.099034 5.164637 37 H 3.825294 4.602797 7.062299 3.843017 5.932343 38 H 5.198620 4.597104 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853690 40 H 6.932521 2.570383 2.607621 5.836781 5.200678 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850986 3.412639 6.090060 4.873476 2.130943 43 H 2.446808 6.810665 11.100099 6.172394 6.682428 44 H 7.999597 6.352464 7.067398 4.610144 3.128699 45 H 4.432394 8.685995 12.661087 7.041739 7.965106 46 H 4.899609 7.440465 10.142797 3.980782 6.039674 47 H 6.775534 10.845997 14.521423 8.507404 9.647248 48 H 7.111892 9.899990 12.406594 6.233154 8.151512 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686778 12.684512 0.000000 10 C 3.225040 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448518 5.927834 10.042247 1.560042 12 C 3.574484 2.424895 3.605098 10.418706 1.545763 13 C 4.665269 3.410805 4.381636 11.814024 1.533405 14 C 3.019230 5.375894 7.007238 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648319 12.914406 2.574927 17 C 5.491361 3.696593 4.702691 12.206112 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432242 19 C 6.845838 5.213175 5.191363 14.210638 3.864400 20 C 6.826387 4.720848 5.237971 13.559322 3.841438 21 C 6.047892 2.196904 1.322915 12.271440 3.592774 22 C 2.313636 6.461962 7.933933 7.770537 4.805822 23 C 7.388277 5.367058 5.445434 14.481181 4.329588 24 C 2.452006 6.698591 8.599566 5.392198 5.541381 25 C 6.393915 1.322885 1.352374 11.729544 4.116152 26 C 3.740931 7.871612 9.663127 4.830547 6.827421 27 C 2.827276 6.511892 8.592461 4.832112 5.603602 28 C 4.874850 8.731733 10.591263 3.508915 7.926346 29 C 4.211900 7.523586 9.620503 3.510231 6.895673 30 C 5.068025 8.580282 10.576005 2.591131 7.960837 31 C 6.462643 9.712705 11.714596 1.162478 9.278415 32 H 3.327776 4.960948 6.080586 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442326 2.158854 34 H 4.052684 3.300425 3.916868 11.098535 2.193349 35 H 2.786647 5.283347 7.156327 9.301382 2.825795 36 H 4.056750 5.498583 6.956651 11.050965 2.763861 37 H 3.253739 6.380986 7.967312 10.131011 3.498647 38 H 3.779307 1.924604 4.053503 9.705124 1.932045 39 H 5.262971 3.549462 4.946783 11.503289 2.706995 40 H 7.578352 6.047560 5.742867 15.050575 4.727331 41 H 7.568410 5.299460 5.827952 13.969147 4.711577 42 H 6.398513 3.226009 2.151713 12.878613 4.001154 43 H 3.357428 7.319020 8.674763 7.741888 5.824662 44 H 7.098066 2.102355 2.148974 11.892246 4.950476 45 H 4.104276 8.276912 9.910891 5.632043 7.117920 46 H 2.445615 5.775925 7.936447 5.652445 4.823319 47 H 5.841742 9.677765 11.461616 3.490392 8.904973 48 H 4.841547 7.667773 9.824721 3.492912 7.224357 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165912 6.696828 8.332079 6.600547 4.727164 27 C 5.215392 5.817188 7.052319 5.366785 4.118165 28 C 7.356752 7.825363 9.435245 7.674166 5.974061 29 C 6.577243 7.084436 8.321746 6.637871 5.503195 30 C 7.538503 7.999564 9.435852 7.695202 6.303438 31 C 8.912710 9.321923 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871273 2.129542 3.635111 4.939404 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624587 5.710979 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912436 6.384237 5.611313 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352764 6.870006 8.599358 6.909067 4.857621 46 H 4.561171 5.220467 6.206692 4.603996 3.709172 47 H 8.296813 8.726575 10.419219 8.650219 6.871336 48 H 7.040634 7.519298 8.571945 6.966095 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287338 6.818528 4.491422 4.968084 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869838 4.320260 7.246764 5.536079 5.045458 26 C 9.122222 9.148244 2.509674 10.487175 10.513429 27 C 8.110634 7.571604 2.480084 9.410843 8.942275 28 C 10.317356 10.141872 3.778319 11.674594 11.519792 29 C 9.431076 8.739441 3.759510 10.714046 10.099484 30 C 10.461344 9.964242 4.270470 11.783218 11.337532 31 C 11.806490 11.181521 5.699102 13.113760 12.544873 32 H 2.737055 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891707 4.126896 4.774075 4.169123 5.121121 35 H 4.555609 3.838194 4.085088 5.574614 4.989627 36 H 3.359771 2.996228 5.340807 4.140539 3.838752 37 H 4.536609 4.625540 4.294867 5.497352 5.570175 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662453 4.779956 7.091259 4.347831 5.340088 43 H 7.571432 8.327545 2.219110 8.913143 9.580149 44 H 5.756531 4.869188 7.952466 6.317572 5.499397 45 H 9.245059 9.539796 2.743334 10.612913 10.879474 46 H 7.347834 6.611920 2.666417 8.602715 7.970678 47 H 11.248753 11.171933 4.654449 12.614975 12.548759 48 H 9.771308 8.822289 4.627364 10.999157 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035108 8.843290 0.000000 24 C 7.812715 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589198 7.940985 0.000000 26 C 8.862170 3.026627 11.096593 1.402549 9.064220 27 C 7.970162 3.773515 9.753587 1.402124 7.743757 28 C 9.899375 4.409307 12.200118 2.423994 9.888194 29 C 9.106571 4.955318 10.987189 2.424555 8.688523 30 C 10.014665 5.216015 12.155829 2.801069 9.721283 31 C 11.241120 6.621021 13.425775 4.229721 10.797833 32 H 4.930324 4.212155 4.836411 5.685531 6.023366 33 H 3.204257 3.815502 6.126466 4.642666 3.869750 34 H 2.645209 4.589951 5.111004 6.037913 4.133856 35 H 6.389544 4.861602 5.729215 4.885456 6.511149 36 H 6.128663 5.779456 4.317200 6.388268 6.558665 37 H 6.990751 4.636518 5.931933 5.352020 7.578437 38 H 3.677784 5.656143 5.121140 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269615 40 H 4.999990 8.506777 2.161903 9.977059 6.282066 41 H 5.756058 9.426844 2.144175 9.832053 5.514586 42 H 1.081217 6.932738 5.129925 8.201106 3.147972 43 H 7.601878 1.080651 9.814572 2.947164 8.461408 44 H 3.133818 8.477078 6.176577 8.506070 1.081398 45 H 9.018630 2.730280 11.340675 2.164135 9.447515 46 H 7.359664 4.036571 8.847532 2.145799 7.026496 47 H 10.755794 5.070229 13.190921 3.407444 10.804918 48 H 9.430063 5.897183 11.140161 3.408207 8.785117 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805277 6.136970 8.072388 7.515531 8.387994 33 H 5.723007 4.950948 6.823978 6.188623 7.029306 34 H 7.064734 6.497750 8.284431 7.805206 8.616529 35 H 6.221840 4.672685 7.160929 5.858537 7.009842 36 H 7.681636 6.353283 8.739091 7.592304 8.704873 37 H 6.510039 5.542137 7.606014 6.792172 7.733727 38 H 6.935852 5.266439 7.790166 6.342387 7.536043 39 H 8.799237 7.013708 9.684904 8.089059 9.373508 40 H 11.144196 10.235110 12.380566 11.565738 12.578983 41 H 11.211404 9.484429 12.144835 10.563659 11.854742 42 H 9.182188 8.519725 10.299940 9.712195 10.545962 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628481 8.158804 10.340802 8.982146 10.048059 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346539 3.260659 0.000000 34 H 9.978140 2.602798 1.779958 0.000000 35 H 8.251245 3.058822 4.252118 4.736962 0.000000 36 H 9.983289 2.498965 4.712835 4.525491 1.776459 37 H 9.042151 2.476301 4.854054 4.871675 1.774444 38 H 8.703367 4.031756 2.589334 3.459932 3.477963 39 H 10.522048 4.307732 4.524261 4.585402 3.528862 40 H 13.936272 4.492661 6.144199 4.648946 6.446970 41 H 12.999040 5.794673 6.597300 6.122060 5.549822 42 H 11.818782 4.889796 3.589303 2.545015 6.822226 43 H 6.631450 5.145562 4.654402 5.370173 5.918746 44 H 11.027699 6.955230 4.763435 5.186011 7.107040 45 H 4.580330 6.837410 5.915432 7.075682 6.690366 46 H 4.597039 5.568319 4.474288 5.998589 3.809746 47 H 2.673509 8.950707 7.707150 9.120104 8.182306 48 H 2.674384 8.044794 6.687075 8.335573 6.072943 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147060 4.691985 2.415593 0.000000 40 H 4.946923 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770415 2.500501 4.298466 42 H 6.392518 7.163947 4.507652 5.346113 4.635666 43 H 6.816070 5.598818 6.649553 8.330699 9.346442 44 H 7.242015 8.324911 3.666386 4.653246 7.098186 45 H 7.995424 6.727316 7.455620 9.302925 11.180922 46 H 5.518181 4.924206 4.365678 5.997821 9.479397 47 H 9.726722 8.522549 8.817009 10.741565 13.283006 48 H 7.835613 7.201635 6.436606 8.065913 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472028 7.596057 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649233 9.215957 2.257415 10.094358 0.000000 46 H 8.466166 7.973091 4.789491 7.416523 4.295727 47 H 13.195581 11.109076 4.704661 11.264569 2.453956 48 H 10.508257 10.124970 6.341299 8.959996 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476445200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2614. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2313 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2614. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1523 411. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000548 -0.000002513 -0.000001736 2 9 0.000000362 -0.000001858 -0.000000355 3 9 -0.000000253 0.000001112 0.000000315 4 8 -0.000000250 0.000001210 0.000000514 5 7 0.000000073 -0.000000772 0.000002417 6 7 0.000000088 -0.000000196 -0.000001202 7 7 -0.000000225 0.000000251 0.000003205 8 7 -0.000000072 -0.000000766 0.000004390 9 7 -0.000000301 0.000001966 -0.000000616 10 6 -0.000000040 0.000000065 0.000000186 11 6 0.000000096 -0.000000301 -0.000001270 12 6 0.000000149 -0.000001017 0.000001154 13 6 -0.000000106 0.000000311 0.000000200 14 6 -0.000000080 0.000000858 -0.000002226 15 6 0.000000194 -0.000000865 -0.000001371 16 6 0.000000167 -0.000000622 -0.000000060 17 6 -0.000000290 0.000001578 0.000000537 18 6 0.000000255 -0.000000956 -0.000001343 19 6 0.000000087 -0.000000399 0.000000012 20 6 -0.000000365 0.000001874 0.000000517 21 6 0.000000257 -0.000001598 0.000003257 22 6 0.000000489 -0.000002252 -0.000001659 23 6 -0.000000170 0.000000866 0.000000288 24 6 0.000000093 -0.000000356 -0.000001225 25 6 -0.000000150 0.000000183 0.000004212 26 6 0.000000292 -0.000001048 -0.000001458 27 6 -0.000000125 0.000000966 -0.000000816 28 6 0.000000167 -0.000000436 -0.000001389 29 6 -0.000000206 0.000001554 -0.000000598 30 6 -0.000000087 0.000000852 -0.000000897 31 6 -0.000000429 0.000001393 -0.000000646 32 1 0.000000274 -0.000001084 -0.000001609 33 1 0.000000152 -0.000001187 0.000001163 34 1 0.000000360 -0.000001995 0.000000817 35 1 -0.000000233 0.000001639 -0.000001956 36 1 -0.000000150 0.000001251 -0.000002205 37 1 0.000000020 0.000000564 -0.000003257 38 1 -0.000000281 0.000001213 0.000001480 39 1 -0.000000484 0.000002345 0.000000678 40 1 0.000000226 -0.000001177 -0.000000206 41 1 -0.000000576 0.000002843 0.000000758 42 1 0.000000322 -0.000002406 0.000002994 43 1 0.000000654 -0.000003043 -0.000001802 44 1 -0.000000386 0.000000986 0.000004995 45 1 0.000000458 -0.000002069 -0.000001770 46 1 -0.000000264 0.000001495 -0.000000607 47 1 0.000000226 -0.000001018 -0.000001499 48 1 -0.000000486 0.000002560 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000019 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= -4.73D-11 DEPred=-2.39D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 8.67D-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 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00222 0.00288 0.00365 0.00543 Eigenvalues --- 0.00579 0.00987 0.01259 0.01460 0.01521 Eigenvalues --- 0.01806 0.01893 0.01958 0.02063 0.02074 Eigenvalues --- 0.02136 0.02143 0.02163 0.02174 0.02184 Eigenvalues --- 0.02188 0.02206 0.02211 0.02225 0.02240 Eigenvalues --- 0.02252 0.02269 0.02278 0.02295 0.02470 Eigenvalues --- 0.02519 0.02539 0.02905 0.03154 0.03893 Eigenvalues --- 0.04820 0.04940 0.05518 0.05616 0.05702 Eigenvalues --- 0.05805 0.05851 0.06471 0.06677 0.06841 Eigenvalues --- 0.07369 0.08052 0.08543 0.09319 0.12408 Eigenvalues --- 0.14261 0.14809 0.15688 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16053 0.16085 0.16217 0.16865 0.17285 Eigenvalues --- 0.17719 0.18872 0.19995 0.22004 0.22324 Eigenvalues --- 0.22736 0.23014 0.23402 0.23833 0.24208 Eigenvalues --- 0.24398 0.24674 0.24922 0.24971 0.25036 Eigenvalues --- 0.25070 0.25613 0.25863 0.26595 0.27432 Eigenvalues --- 0.27940 0.28758 0.29422 0.30345 0.31274 Eigenvalues --- 0.32326 0.33007 0.33862 0.34455 0.34502 Eigenvalues --- 0.34522 0.34574 0.34806 0.35077 0.35224 Eigenvalues --- 0.35394 0.35410 0.35446 0.35514 0.35545 Eigenvalues --- 0.35565 0.35626 0.35796 0.35951 0.36046 Eigenvalues --- 0.36387 0.41239 0.41818 0.42474 0.42713 Eigenvalues --- 0.43015 0.44926 0.45101 0.45884 0.46220 Eigenvalues --- 0.46741 0.47038 0.47620 0.47671 0.47842 Eigenvalues --- 0.48638 0.48887 0.49775 0.50355 0.52557 Eigenvalues --- 0.53480 0.54077 0.56301 0.56979 0.61401 Eigenvalues --- 0.64085 0.66576 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.04278987D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96886 0.03114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.654540D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706917 2.571209 2 9 0 -3.564563 -1.105294 1.741180 3 9 0 -7.000141 -1.093524 -1.430066 4 8 0 -0.861769 0.275468 -1.258441 5 7 0 -2.122293 2.034149 0.721342 6 7 0 1.547170 -1.025372 0.236493 7 7 0 -1.818819 2.733217 -0.392206 8 7 0 -3.501141 3.733179 0.724222 9 7 0 8.640329 0.951449 -1.672317 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886398 -1.566809 0.263287 12 6 0 -1.423450 0.801870 1.019777 13 6 0 -3.028293 -0.454903 -0.473742 14 6 0 -0.802945 -2.518202 -0.931483 15 6 0 0.476645 -1.387765 0.874404 16 6 0 -3.962203 -0.885166 0.468916 17 6 0 -3.505775 -0.253430 -1.770219 18 6 0 2.647598 -0.971237 1.061111 19 6 0 -5.297948 -1.106793 0.179783 20 6 0 -4.837870 -0.462843 -2.111780 21 6 0 -3.127341 2.640815 1.370069 22 6 0 2.399825 -1.308863 2.368517 23 6 0 -5.713309 -0.886417 -1.124673 24 6 0 3.942190 -0.567592 0.494663 25 6 0 -2.675498 3.740226 -0.346843 26 6 0 5.121658 -0.596214 1.253069 27 6 0 4.007528 -0.140548 -0.839247 28 6 0 6.330166 -0.206322 0.701541 29 6 0 5.211327 0.250987 -1.402094 30 6 0 6.381963 0.221157 -0.632887 31 6 0 7.627015 0.623720 -1.206327 32 1 0 -1.531044 -2.011381 1.027997 33 1 0 -0.364659 1.030352 1.166950 34 1 0 -1.837356 0.404591 1.946588 35 1 0 -0.144508 -2.104981 -1.696916 36 1 0 -1.792999 -2.678384 -1.366018 37 1 0 -0.405644 -3.485398 -0.612983 38 1 0 -1.054403 1.230709 -1.320772 39 1 0 -2.797411 0.069828 -2.524669 40 1 0 -5.986399 -1.439268 0.947428 41 1 0 -5.196567 -0.303476 -3.122333 42 1 0 -3.541969 2.262187 2.294058 43 1 0 3.082641 -1.341132 3.205491 44 1 0 -2.695517 4.502731 -1.113399 45 1 0 5.102687 -0.932136 2.284589 46 1 0 3.095808 -0.119800 -1.425642 47 1 0 7.237134 -0.233071 1.295982 48 1 0 5.251757 0.581427 -2.434613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065166 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708535 3.119295 4.802156 7 N 5.923256 4.725795 6.524354 2.776119 1.349364 8 N 7.145686 4.944599 6.338850 4.780482 2.188135 9 N 9.346870 12.839063 15.775452 9.535099 11.078622 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662780 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905932 14 C 3.915652 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250713 9.964928 4.387512 5.647977 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946717 3.789752 6.065032 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128637 5.859902 23 C 7.488705 3.588611 1.338692 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182870 6.602907 25 C 7.064448 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714807 12.425158 6.547436 7.725048 27 C 4.970869 8.057661 11.064629 4.904982 6.688755 28 C 6.075238 9.989729 13.528783 7.469778 8.744379 29 C 6.288259 9.419974 12.285293 6.074844 7.840320 30 C 6.762081 10.311598 13.470136 7.270895 8.800184 31 C 8.186765 11.701655 14.729314 8.496085 10.037641 32 H 2.769123 2.337696 6.065934 3.302333 4.099991 33 H 3.271467 3.889744 7.435386 2.588337 2.072547 34 H 3.395947 2.303300 6.348267 3.352709 2.058610 35 H 4.378565 4.951430 6.934981 2.524532 5.185750 36 H 4.785599 3.907395 5.443364 3.099033 5.164637 37 H 3.825293 4.602797 7.062299 3.843017 5.932343 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932521 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850988 3.412641 6.090062 4.873476 2.130943 43 H 2.446808 6.810665 11.100099 6.172395 6.682429 44 H 7.999598 6.352465 7.067399 4.610143 3.128699 45 H 4.432394 8.685994 12.661088 7.041740 7.965106 46 H 4.899609 7.440464 10.142797 3.980780 6.039669 47 H 6.775534 10.845997 14.521423 8.507404 9.647247 48 H 7.111892 9.899989 12.406594 6.233153 8.151506 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954649 2.253119 0.000000 9 N 7.606857 10.686774 12.684507 0.000000 10 C 3.225040 2.970196 4.486083 10.372388 0.000000 11 C 2.493217 4.448517 5.927834 10.042247 1.560042 12 C 3.574483 2.424895 3.605097 10.418704 1.545763 13 C 4.665268 3.410805 4.381637 11.814023 1.533405 14 C 3.019230 5.375893 7.007239 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648320 12.914405 2.574927 17 C 5.491361 3.696593 4.702692 12.206111 2.546351 18 C 1.376179 5.981973 7.749324 6.861572 4.432242 19 C 6.845838 5.213175 5.191365 14.210637 3.864400 20 C 6.826387 4.720848 5.237973 13.559321 3.841438 21 C 6.047890 2.196903 1.322915 12.271435 3.592774 22 C 2.313636 6.461962 7.933933 7.770536 4.805822 23 C 7.388277 5.367058 5.445435 14.481180 4.329588 24 C 2.452006 6.698589 8.599564 5.392198 5.541381 25 C 6.393914 1.322885 1.352374 11.729539 4.116152 26 C 3.740931 7.871611 9.663125 4.830547 6.827421 27 C 2.827276 6.511888 8.592456 4.832112 5.603601 28 C 4.874850 8.731732 10.591260 3.508915 7.926345 29 C 4.211900 7.523582 9.620498 3.510231 6.895672 30 C 5.068025 8.580279 10.576000 2.591131 7.960837 31 C 6.462643 9.712701 11.714590 1.162478 9.278414 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957506 2.728608 4.163989 9.442323 2.158854 34 H 4.052683 3.300425 3.916868 11.098532 2.193349 35 H 2.786647 5.283347 7.156327 9.301383 2.825795 36 H 4.056751 5.498582 6.956652 11.050966 2.763861 37 H 3.253740 6.380986 7.967313 10.131013 3.498647 38 H 3.779307 1.924603 4.053503 9.705122 1.932045 39 H 5.262971 3.549462 4.946784 11.503289 2.706995 40 H 7.578351 6.047560 5.742869 15.050574 4.727331 41 H 7.568410 5.299460 5.827953 13.969147 4.711577 42 H 6.398512 3.226009 2.151713 12.878608 4.001154 43 H 3.357428 7.319020 8.674764 7.741888 5.824663 44 H 7.098065 2.102355 2.148974 11.892241 4.950476 45 H 4.104276 8.276913 9.910891 5.632043 7.117920 46 H 2.445615 5.775920 7.936441 5.652445 4.823318 47 H 5.841742 9.677764 11.461614 3.490392 8.904972 48 H 4.841547 7.667768 9.824714 3.492912 7.224355 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802543 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428062 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562487 7.038333 5.324948 3.581464 25 C 5.633627 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696828 8.332079 6.600548 4.727165 27 C 5.215393 5.817185 7.052318 5.366787 4.118165 28 C 7.356752 7.825362 9.435245 7.674167 5.974061 29 C 6.577243 7.084433 8.321745 6.637872 5.503195 30 C 7.538503 7.999562 9.435851 7.695203 6.303438 31 C 8.912710 9.321921 10.734789 9.000636 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624587 5.710979 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912437 6.384238 5.611313 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352764 6.870006 8.599358 6.909067 4.857620 46 H 4.561171 5.220464 6.206691 4.603998 3.709172 47 H 8.296812 8.726575 10.419219 8.650219 6.871336 48 H 7.040635 7.519295 8.571943 6.966097 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287339 6.818526 4.491423 4.968085 22 C 6.653075 7.288291 1.372840 8.005442 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261211 9.159365 25 C 4.869839 4.320260 7.246763 5.536080 5.045458 26 C 9.122222 9.148244 2.509674 10.487175 10.513429 27 C 8.110633 7.571603 2.480084 9.410842 8.942275 28 C 10.317355 10.141872 3.778319 11.674594 11.519792 29 C 9.431075 8.739440 3.759510 10.714045 10.099483 30 C 10.461343 9.964242 4.270470 11.783217 11.337532 31 C 11.806489 11.181520 5.699102 13.113759 12.544873 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618184 5.466190 5.743633 34 H 2.891707 4.126896 4.774075 4.169123 5.121121 35 H 4.555609 3.838194 4.085088 5.574615 4.989627 36 H 3.359771 2.996228 5.340807 4.140540 3.838752 37 H 4.536609 4.625540 4.294867 5.497352 5.570175 38 H 4.016866 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662455 4.779957 7.091258 4.347833 5.340090 43 H 7.571432 8.327546 2.219110 8.913142 9.580149 44 H 5.756531 4.869188 7.952465 6.317573 5.499397 45 H 9.245058 9.539797 2.743334 10.612913 10.879474 46 H 7.347833 6.611920 2.666417 8.602714 7.970678 47 H 11.248752 11.171933 4.654449 12.614975 12.548759 48 H 9.771307 8.822288 4.627364 10.999156 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812712 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589199 7.940983 0.000000 26 C 8.862169 3.026627 11.096593 1.402549 9.064219 27 C 7.970158 3.773515 9.753587 1.402124 7.743752 28 C 9.899372 4.409307 12.200118 2.423994 9.888192 29 C 9.106566 4.955318 10.987188 2.424555 8.688518 30 C 10.014661 5.216014 12.155828 2.801069 9.721279 31 C 11.241116 6.621020 13.425775 4.229720 10.797829 32 H 4.930325 4.212155 4.836411 5.685531 6.023366 33 H 3.204257 3.815502 6.126466 4.642665 3.869750 34 H 2.645209 4.589951 5.111003 6.037912 4.133856 35 H 6.389544 4.861602 5.729215 4.885456 6.511149 36 H 6.128664 5.779456 4.317201 6.388268 6.558665 37 H 6.990752 4.636518 5.931933 5.352021 7.578437 38 H 3.677785 5.656144 5.121141 5.612097 3.142318 39 H 4.678441 7.270166 3.372959 7.412482 4.269615 40 H 4.999991 8.506777 2.161903 9.977058 6.282067 41 H 5.756059 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932738 5.129927 8.201104 3.147972 43 H 7.601879 1.080651 9.814572 2.947164 8.461409 44 H 3.133818 8.477079 6.176577 8.506068 1.081399 45 H 9.018630 2.730280 11.340675 2.164135 9.447516 46 H 7.359659 4.036571 8.847532 2.145799 7.026491 47 H 10.755792 5.070229 13.190921 3.407444 10.804917 48 H 9.430057 5.897183 11.140160 3.408206 8.785110 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136970 8.072388 7.515532 8.387994 33 H 5.723007 4.950944 6.823977 6.188619 7.029304 34 H 7.064734 6.497748 8.284430 7.805203 8.616527 35 H 6.221840 4.672686 7.160929 5.858538 7.009843 36 H 7.681637 6.353284 8.739091 7.592305 8.704874 37 H 6.510039 5.542139 7.606015 6.792174 7.733728 38 H 6.935852 5.266437 7.790165 6.342384 7.536041 39 H 8.799237 7.013708 9.684904 8.089059 9.373508 40 H 11.144196 10.235110 12.380566 11.565737 12.578982 41 H 11.211405 9.484429 12.144835 10.563659 11.854743 42 H 9.182186 8.519721 10.299937 9.712191 10.545958 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628480 8.158800 10.340800 8.982141 10.048055 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346536 3.260659 0.000000 34 H 9.978138 2.602798 1.779958 0.000000 35 H 8.251246 3.058822 4.252118 4.736962 0.000000 36 H 9.983290 2.498965 4.712834 4.525491 1.776459 37 H 9.042153 2.476301 4.854053 4.871675 1.774444 38 H 8.703365 4.031756 2.589334 3.459933 3.477963 39 H 10.522048 4.307731 4.524261 4.585402 3.528862 40 H 13.936271 4.492660 6.144199 4.648946 6.446970 41 H 12.999039 5.794673 6.597301 6.122060 5.549823 42 H 11.818777 4.889797 3.589302 2.545015 6.822227 43 H 6.631450 5.145562 4.654403 5.370173 5.918746 44 H 11.027694 6.955230 4.763435 5.186011 7.107039 45 H 4.580330 6.837410 5.915433 7.075682 6.690366 46 H 4.597039 5.568320 4.474283 5.998586 3.809748 47 H 2.673509 8.950707 7.707149 9.120103 8.182305 48 H 2.674384 8.044794 6.687071 8.335570 6.072945 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691985 2.415593 0.000000 40 H 4.946923 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346114 4.635669 43 H 6.816070 5.598817 6.649554 8.330700 9.346442 44 H 7.242014 8.324910 3.666386 4.653245 7.098187 45 H 7.995424 6.727315 7.455621 9.302926 11.180922 46 H 5.518183 4.924209 4.365675 5.997820 9.479396 47 H 9.726722 8.522549 8.817009 10.741565 13.283006 48 H 7.835614 7.201638 6.436603 8.065913 11.908718 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472028 7.596057 0.000000 44 H 5.778468 4.165007 9.283893 0.000000 45 H 11.649233 9.215957 2.257415 10.094359 0.000000 46 H 8.466166 7.973087 4.789491 7.416517 4.295727 47 H 13.195582 11.109074 4.704661 11.264568 2.453956 48 H 10.508257 10.124964 6.341299 8.959988 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476905552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 1 cycles NFock= 1 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 0.000000527 -0.000002474 -0.000001761 2 9 0.000000393 -0.000001890 -0.000000246 3 9 -0.000000104 0.000001122 0.000000344 4 8 -0.000000269 0.000001209 0.000000519 5 7 0.000000239 -0.000000704 0.000002146 6 7 0.000000038 -0.000000256 -0.000001215 7 7 -0.000000293 0.000000426 0.000003301 8 7 -0.000000204 -0.000000703 0.000004368 9 7 -0.000000276 0.000001905 -0.000000642 10 6 0.000000106 0.000000098 0.000000186 11 6 0.000000194 -0.000000338 -0.000001281 12 6 0.000000132 -0.000001030 0.000001162 13 6 0.000000086 0.000000366 0.000000194 14 6 -0.000000062 0.000000861 -0.000002236 15 6 0.000000175 -0.000000855 -0.000001345 16 6 -0.000000014 -0.000000673 0.000000057 17 6 -0.000000473 0.000001613 0.000000298 18 6 0.000000335 -0.000000934 -0.000001330 19 6 -0.000000029 -0.000000411 -0.000000134 20 6 -0.000000419 0.000001841 0.000000633 21 6 0.000000127 -0.000001661 0.000003370 22 6 0.000000477 -0.000002230 -0.000001651 23 6 -0.000000164 0.000000879 0.000000243 24 6 0.000000098 -0.000000339 -0.000001228 25 6 0.000000067 -0.000000021 0.000004169 26 6 0.000000208 -0.000001004 -0.000001436 27 6 -0.000000125 0.000000919 -0.000000794 28 6 0.000000147 -0.000000408 -0.000001352 29 6 -0.000000208 0.000001491 -0.000000615 30 6 -0.000000007 0.000000887 -0.000000982 31 6 -0.000000490 0.000001415 -0.000000603 32 1 0.000000249 -0.000001094 -0.000001590 33 1 0.000000156 -0.000001194 0.000001162 34 1 0.000000339 -0.000002025 0.000000844 35 1 -0.000000244 0.000001643 -0.000001947 36 1 -0.000000173 0.000001245 -0.000002212 37 1 0.000000017 0.000000573 -0.000003258 38 1 -0.000000302 0.000001216 0.000001511 39 1 -0.000000454 0.000002360 0.000000695 40 1 0.000000258 -0.000001181 -0.000000203 41 1 -0.000000545 0.000002846 0.000000791 42 1 0.000000286 -0.000002425 0.000003032 43 1 0.000000653 -0.000003040 -0.000001803 44 1 -0.000000410 0.000001004 0.000005021 45 1 0.000000459 -0.000002033 -0.000001765 46 1 -0.000000255 0.000001472 -0.000000618 47 1 0.000000238 -0.000000998 -0.000001474 48 1 -0.000000483 0.000002524 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001362 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 0.000000081 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 Trust test= 0.00D+00 RLast= 4.59D-06 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= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00147 0.00300 0.00373 0.00591 Eigenvalues --- 0.00607 0.00990 0.01265 0.01494 0.01521 Eigenvalues --- 0.01813 0.01896 0.01985 0.02065 0.02074 Eigenvalues --- 0.02136 0.02143 0.02167 0.02177 0.02187 Eigenvalues --- 0.02195 0.02210 0.02211 0.02238 0.02240 Eigenvalues --- 0.02252 0.02271 0.02279 0.02299 0.02472 Eigenvalues --- 0.02520 0.02563 0.02904 0.03129 0.03916 Eigenvalues --- 0.04918 0.04964 0.05537 0.05627 0.05708 Eigenvalues --- 0.05828 0.05862 0.06483 0.06678 0.06895 Eigenvalues --- 0.07455 0.08144 0.08564 0.09343 0.12659 Eigenvalues --- 0.14675 0.15411 0.15839 0.15961 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16052 0.16123 0.16259 0.16919 0.17429 Eigenvalues --- 0.17824 0.18942 0.20086 0.22008 0.22380 Eigenvalues --- 0.22769 0.23260 0.23449 0.23957 0.24204 Eigenvalues --- 0.24586 0.24744 0.24943 0.24998 0.25063 Eigenvalues --- 0.25231 0.25632 0.25868 0.26679 0.27440 Eigenvalues --- 0.28200 0.28913 0.29501 0.30760 0.31426 Eigenvalues --- 0.32560 0.33127 0.34361 0.34467 0.34523 Eigenvalues --- 0.34573 0.34746 0.34804 0.35112 0.35400 Eigenvalues --- 0.35406 0.35456 0.35474 0.35539 0.35544 Eigenvalues --- 0.35624 0.35648 0.35891 0.35968 0.36106 Eigenvalues --- 0.36690 0.41377 0.41856 0.42501 0.43012 Eigenvalues --- 0.43340 0.45097 0.45351 0.45909 0.46375 Eigenvalues --- 0.46763 0.47478 0.47658 0.47673 0.48200 Eigenvalues --- 0.48854 0.49388 0.49827 0.50732 0.52483 Eigenvalues --- 0.53557 0.54751 0.56535 0.57176 0.61640 Eigenvalues --- 0.64231 0.66795 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.79375334D-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: 0.01873 0.98127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 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0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D89 -3.04977 -0.00000 -0.00000 -0.00000 -0.00000 -3.04977 D90 0.09237 -0.00000 -0.00000 -0.00000 -0.00000 0.09237 D91 0.09606 -0.00000 -0.00000 -0.00000 -0.00000 0.09606 D92 -3.04499 -0.00000 -0.00000 -0.00000 -0.00000 -3.04499 D93 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D94 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 -0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13028 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D105 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 0.00000 0.00000 3.13243 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.451265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706915 2.571210 2 9 0 -3.564564 -1.105296 1.741179 3 9 0 -7.000140 -1.093525 -1.430068 4 8 0 -0.861769 0.275470 -1.258440 5 7 0 -2.122294 2.034149 0.721343 6 7 0 1.547171 -1.025371 0.236493 7 7 0 -1.818820 2.733218 -0.392204 8 7 0 -3.501144 3.733178 0.724223 9 7 0 8.640330 0.951445 -1.672318 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566808 0.263287 12 6 0 -1.423451 0.801870 1.019779 13 6 0 -3.028293 -0.454903 -0.473742 14 6 0 -0.802944 -2.518201 -0.931484 15 6 0 0.476646 -1.387764 0.874404 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505774 -0.253429 -1.770219 18 6 0 2.647599 -0.971236 1.061112 19 6 0 -5.297948 -1.106794 0.179782 20 6 0 -4.837869 -0.462843 -2.111781 21 6 0 -3.127344 2.640814 1.370070 22 6 0 2.399825 -1.308861 2.368517 23 6 0 -5.713308 -0.886417 -1.124674 24 6 0 3.942190 -0.567592 0.494663 25 6 0 -2.675500 3.740226 -0.346841 26 6 0 5.121658 -0.596212 1.253069 27 6 0 4.007529 -0.140550 -0.839248 28 6 0 6.330167 -0.206322 0.701541 29 6 0 5.211328 0.250984 -1.402095 30 6 0 6.381964 0.221155 -0.632888 31 6 0 7.627017 0.623716 -1.206329 32 1 0 -1.531044 -2.011380 1.027997 33 1 0 -0.364660 1.030353 1.166952 34 1 0 -1.837357 0.404591 1.946589 35 1 0 -0.144508 -2.104980 -1.696916 36 1 0 -1.792999 -2.678383 -1.366018 37 1 0 -0.405643 -3.485396 -0.612983 38 1 0 -1.054403 1.230711 -1.320771 39 1 0 -2.797410 0.069830 -2.524668 40 1 0 -5.986399 -1.439270 0.947426 41 1 0 -5.196565 -0.303476 -3.122334 42 1 0 -3.541972 2.262185 2.294059 43 1 0 3.082641 -1.341130 3.205492 44 1 0 -2.695520 4.502732 -1.113396 45 1 0 5.102687 -0.932133 2.284589 46 1 0 3.095809 -0.119803 -1.425644 47 1 0 7.237134 -0.233069 1.295982 48 1 0 5.251758 0.581422 -2.434615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708535 3.119295 4.802158 7 N 5.923254 4.725795 6.524354 2.776119 1.349364 8 N 7.145685 4.944598 6.338849 4.780481 2.188135 9 N 9.346870 12.839065 15.775452 9.535100 11.078626 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647979 19 C 6.529321 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946716 3.789752 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128636 5.859902 23 C 7.488705 3.588611 1.338692 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182870 6.602909 25 C 7.064447 5.350640 6.575792 4.015616 2.087523 26 C 4.701109 8.714808 12.425158 6.547435 7.725049 27 C 4.970869 8.057663 11.064629 4.904983 6.688759 28 C 6.075238 9.989730 13.528783 7.469778 8.744381 29 C 6.288259 9.419976 12.285293 6.074845 7.840324 30 C 6.762081 10.311599 13.470136 7.270896 8.800187 31 C 8.186765 11.701656 14.729314 8.496086 10.037644 32 H 2.769123 2.337696 6.065934 3.302334 4.099990 33 H 3.271466 3.889744 7.435386 2.588337 2.072547 34 H 3.395946 2.303300 6.348267 3.352709 2.058610 35 H 4.378566 4.951429 6.934980 2.524533 5.185750 36 H 4.785600 3.907394 5.443363 3.099034 5.164637 37 H 3.825293 4.602797 7.062299 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853690 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850987 3.412640 6.090060 4.873476 2.130943 43 H 2.446808 6.810665 11.100099 6.172394 6.682429 44 H 7.999597 6.352465 7.067399 4.610143 3.128699 45 H 4.432394 8.685995 12.661088 7.041739 7.965106 46 H 4.899609 7.440465 10.142797 3.980781 6.039674 47 H 6.775534 10.845997 14.521423 8.507404 9.647248 48 H 7.111892 9.899990 12.406594 6.233154 8.151512 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686778 12.684512 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448518 5.927834 10.042247 1.560042 12 C 3.574485 2.424895 3.605097 10.418707 1.545763 13 C 4.665269 3.410805 4.381636 11.814023 1.533405 14 C 3.019230 5.375893 7.007238 10.087750 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648319 12.914406 2.574927 17 C 5.491361 3.696593 4.702691 12.206111 2.546351 18 C 1.376179 5.981973 7.749326 6.861572 4.432242 19 C 6.845838 5.213175 5.191364 14.210638 3.864400 20 C 6.826387 4.720848 5.237972 13.559321 3.841438 21 C 6.047892 2.196903 1.322915 12.271440 3.592774 22 C 2.313636 6.461962 7.933933 7.770536 4.805822 23 C 7.388277 5.367058 5.445435 14.481180 4.329588 24 C 2.452006 6.698591 8.599567 5.392198 5.541382 25 C 6.393915 1.322885 1.352374 11.729544 4.116152 26 C 3.740931 7.871612 9.663127 4.830547 6.827421 27 C 2.827276 6.511892 8.592461 4.832112 5.603602 28 C 4.874850 8.731733 10.591263 3.508915 7.926346 29 C 4.211900 7.523586 9.620503 3.510231 6.895673 30 C 5.068025 8.580282 10.576005 2.591131 7.960838 31 C 6.462643 9.712705 11.714595 1.162478 9.278415 32 H 3.327776 4.960948 6.080586 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442327 2.158854 34 H 4.052684 3.300425 3.916868 11.098535 2.193349 35 H 2.786646 5.283347 7.156327 9.301382 2.825795 36 H 4.056750 5.498583 6.956651 11.050965 2.763861 37 H 3.253739 6.380986 7.967313 10.131011 3.498647 38 H 3.779307 1.924603 4.053503 9.705124 1.932045 39 H 5.262971 3.549462 4.946783 11.503289 2.706995 40 H 7.578352 6.047560 5.742868 15.050574 4.727331 41 H 7.568410 5.299460 5.827952 13.969146 4.711577 42 H 6.398514 3.226009 2.151713 12.878613 4.001154 43 H 3.357428 7.319020 8.674764 7.741888 5.824663 44 H 7.098066 2.102355 2.148974 11.892246 4.950476 45 H 4.104276 8.276912 9.910892 5.632043 7.117920 46 H 2.445615 5.775925 7.936447 5.652445 4.823320 47 H 5.841742 9.677765 11.461616 3.490392 8.904973 48 H 4.841547 7.667774 9.824720 3.492912 7.224357 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624632 4.913290 18 C 3.671561 4.440615 5.902382 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802543 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633627 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696829 8.332079 6.600547 4.727165 27 C 5.215392 5.817188 7.052319 5.366785 4.118165 28 C 7.356752 7.825364 9.435245 7.674166 5.974061 29 C 6.577243 7.084436 8.321746 6.637870 5.503195 30 C 7.538503 7.999565 9.435852 7.695202 6.303438 31 C 8.912710 9.321923 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831089 4.230369 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871273 2.129542 3.635111 4.939404 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624587 5.710979 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912436 6.384237 5.611313 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352764 6.870006 8.599358 6.909067 4.857621 46 H 4.561171 5.220468 6.206692 4.603996 3.709172 47 H 8.296812 8.726576 10.419219 8.650219 6.871336 48 H 7.040634 7.519299 8.571944 6.966095 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287338 6.818528 4.491422 4.968085 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869839 4.320260 7.246764 5.536080 5.045458 26 C 9.122222 9.148244 2.509674 10.487175 10.513429 27 C 8.110634 7.571603 2.480084 9.410843 8.942275 28 C 10.317356 10.141872 3.778319 11.674594 11.519792 29 C 9.431076 8.739440 3.759510 10.714046 10.099483 30 C 10.461344 9.964242 4.270470 11.783218 11.337532 31 C 11.806489 11.181520 5.699102 13.113759 12.544873 32 H 2.737055 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891707 4.126896 4.774076 4.169123 5.121121 35 H 4.555608 3.838193 4.085088 5.574614 4.989626 36 H 3.359770 2.996228 5.340807 4.140539 3.838752 37 H 4.536609 4.625540 4.294867 5.497351 5.570175 38 H 4.016866 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662454 4.779956 7.091259 4.347832 5.340089 43 H 7.571433 8.327545 2.219110 8.913143 9.580149 44 H 5.756531 4.869188 7.952466 6.317573 5.499397 45 H 9.245059 9.539796 2.743334 10.612913 10.879474 46 H 7.347834 6.611920 2.666417 8.602715 7.970678 47 H 11.248753 11.171933 4.654449 12.614975 12.548759 48 H 9.771308 8.822289 4.627364 10.999157 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035109 8.843290 0.000000 24 C 7.812715 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589198 7.940985 0.000000 26 C 8.862171 3.026627 11.096593 1.402549 9.064220 27 C 7.970162 3.773515 9.753587 1.402124 7.743757 28 C 9.899375 4.409307 12.200118 2.423994 9.888194 29 C 9.106571 4.955318 10.987189 2.424555 8.688523 30 C 10.014665 5.216014 12.155829 2.801069 9.721283 31 C 11.241120 6.621020 13.425775 4.229720 10.797833 32 H 4.930324 4.212155 4.836411 5.685531 6.023366 33 H 3.204257 3.815502 6.126466 4.642667 3.869750 34 H 2.645209 4.589951 5.111004 6.037913 4.133856 35 H 6.389544 4.861602 5.729214 4.885456 6.511149 36 H 6.128663 5.779456 4.317200 6.388268 6.558665 37 H 6.990751 4.636518 5.931933 5.352020 7.578437 38 H 3.677785 5.656143 5.121141 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412481 4.269615 40 H 4.999990 8.506778 2.161903 9.977059 6.282067 41 H 5.756058 9.426844 2.144175 9.832053 5.514586 42 H 1.081217 6.932738 5.129925 8.201106 3.147972 43 H 7.601879 1.080651 9.814572 2.947164 8.461408 44 H 3.133818 8.477078 6.176577 8.506070 1.081399 45 H 9.018630 2.730280 11.340675 2.164135 9.447515 46 H 7.359664 4.036571 8.847532 2.145799 7.026496 47 H 10.755794 5.070229 13.190921 3.407444 10.804918 48 H 9.430063 5.897183 11.140161 3.408206 8.785117 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136970 8.072388 7.515531 8.387994 33 H 5.723008 4.950948 6.823978 6.188623 7.029307 34 H 7.064735 6.497751 8.284432 7.805206 8.616530 35 H 6.221840 4.672685 7.160929 5.858537 7.009842 36 H 7.681636 6.353283 8.739091 7.592304 8.704873 37 H 6.510038 5.542137 7.606014 6.792172 7.733726 38 H 6.935852 5.266439 7.790166 6.342386 7.536043 39 H 8.799236 7.013708 9.684903 8.089059 9.373507 40 H 11.144196 10.235110 12.380567 11.565738 12.578983 41 H 11.211404 9.484428 12.144835 10.563659 11.854742 42 H 9.182188 8.519725 10.299940 9.712196 10.545962 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628482 8.158804 10.340802 8.982146 10.048059 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346539 3.260659 0.000000 34 H 9.978140 2.602798 1.779958 0.000000 35 H 8.251245 3.058822 4.252118 4.736963 0.000000 36 H 9.983289 2.498965 4.712835 4.525491 1.776459 37 H 9.042151 2.476301 4.854054 4.871675 1.774444 38 H 8.703367 4.031756 2.589334 3.459933 3.477963 39 H 10.522048 4.307732 4.524261 4.585402 3.528861 40 H 13.936272 4.492660 6.144199 4.648946 6.446969 41 H 12.999039 5.794673 6.597300 6.122060 5.549822 42 H 11.818782 4.889796 3.589302 2.545015 6.822226 43 H 6.631450 5.145562 4.654402 5.370173 5.918746 44 H 11.027699 6.955230 4.763435 5.186011 7.107039 45 H 4.580330 6.837410 5.915433 7.075683 6.690366 46 H 4.597039 5.568320 4.474288 5.998589 3.809746 47 H 2.673509 8.950707 7.707150 9.120104 8.182305 48 H 2.674384 8.044794 6.687076 8.335574 6.072943 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147060 4.691985 2.415593 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346113 4.635667 43 H 6.816070 5.598817 6.649553 8.330699 9.346443 44 H 7.242014 8.324911 3.666386 4.653245 7.098187 45 H 7.995424 6.727316 7.455620 9.302925 11.180922 46 H 5.518181 4.924206 4.365678 5.997820 9.479396 47 H 9.726721 8.522548 8.817009 10.741564 13.283006 48 H 7.835613 7.201635 6.436606 8.065913 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472028 7.596057 0.000000 44 H 5.778467 4.165007 9.283892 0.000000 45 H 11.649233 9.215958 2.257415 10.094359 0.000000 46 H 8.466166 7.973092 4.789491 7.416523 4.295727 47 H 13.195581 11.109077 4.704661 11.264569 2.453956 48 H 10.508257 10.124970 6.341299 8.959995 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476487492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2131 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3429 467. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000002546 -0.000001688 2 9 0.000000343 -0.000001841 -0.000000405 3 9 -0.000000323 0.000001116 0.000000309 4 8 -0.000000236 0.000001159 0.000000516 5 7 -0.000000050 -0.000000879 0.000002680 6 7 0.000000122 -0.000000146 -0.000001196 7 7 -0.000000118 0.000000185 0.000003000 8 7 0.000000145 -0.000000945 0.000004390 9 7 -0.000000430 0.000001978 -0.000000543 10 6 -0.000000108 0.000000027 0.000000151 11 6 0.000000055 -0.000000297 -0.000001288 12 6 0.000000165 -0.000001082 0.000001106 13 6 -0.000000192 0.000000298 0.000000203 14 6 -0.000000090 0.000000858 -0.000002235 15 6 0.000000261 -0.000000865 -0.000001387 16 6 0.000000236 -0.000000589 -0.000000092 17 6 -0.000000198 0.000001555 0.000000640 18 6 0.000000172 -0.000000967 -0.000001375 19 6 0.000000152 -0.000000383 0.000000093 20 6 -0.000000339 0.000001886 0.000000454 21 6 0.000000198 -0.000001386 0.000003187 22 6 0.000000506 -0.000002268 -0.000001655 23 6 -0.000000183 0.000000855 0.000000318 24 6 0.000000103 -0.000000373 -0.000001189 25 6 -0.000000420 0.000000407 0.000004323 26 6 0.000000268 -0.000001094 -0.000001457 27 6 -0.000000188 0.000000968 -0.000000800 28 6 0.000000120 -0.000000521 -0.000001196 29 6 -0.000000376 0.000001588 -0.000000688 30 6 -0.000000233 0.000000809 -0.000000819 31 6 0.000000065 0.000001520 -0.000000884 32 1 0.000000289 -0.000001083 -0.000001603 33 1 0.000000209 -0.000001172 0.000001166 34 1 0.000000358 -0.000001983 0.000000814 35 1 -0.000000231 0.000001634 -0.000001949 36 1 -0.000000139 0.000001255 -0.000002200 37 1 0.000000018 0.000000561 -0.000003251 38 1 -0.000000296 0.000001243 0.000001484 39 1 -0.000000490 0.000002340 0.000000659 40 1 0.000000212 -0.000001170 -0.000000208 41 1 -0.000000594 0.000002841 0.000000737 42 1 0.000000378 -0.000002382 0.000002922 43 1 0.000000646 -0.000003048 -0.000001808 44 1 -0.000000358 0.000000938 0.000005003 45 1 0.000000464 -0.000002081 -0.000001790 46 1 -0.000000261 0.000001502 -0.000000605 47 1 0.000000275 -0.000001018 -0.000001496 48 1 -0.000000466 0.000002594 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005003 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000061 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= -8.64D-12 DEPred=-3.45D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 4.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00101 0.00257 0.00288 0.00346 0.00525 Eigenvalues --- 0.00557 0.00982 0.01188 0.01439 0.01524 Eigenvalues --- 0.01814 0.01860 0.01912 0.02065 0.02079 Eigenvalues --- 0.02132 0.02137 0.02149 0.02176 0.02186 Eigenvalues --- 0.02193 0.02202 0.02211 0.02228 0.02241 Eigenvalues --- 0.02255 0.02268 0.02277 0.02297 0.02464 Eigenvalues --- 0.02516 0.02555 0.02905 0.03180 0.03823 Eigenvalues --- 0.04562 0.04937 0.05497 0.05607 0.05701 Eigenvalues --- 0.05788 0.05840 0.06411 0.06665 0.06829 Eigenvalues --- 0.07190 0.07890 0.08527 0.09279 0.11502 Eigenvalues --- 0.13417 0.14726 0.15688 0.15962 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16057 0.16080 0.16185 0.16846 0.17297 Eigenvalues --- 0.17717 0.18721 0.19766 0.22004 0.22357 Eigenvalues --- 0.22654 0.23015 0.23396 0.23724 0.24227 Eigenvalues --- 0.24432 0.24683 0.24931 0.24981 0.25010 Eigenvalues --- 0.25111 0.25613 0.25863 0.26612 0.27394 Eigenvalues --- 0.27955 0.28651 0.29422 0.30235 0.31183 Eigenvalues --- 0.32330 0.32923 0.34095 0.34447 0.34489 Eigenvalues --- 0.34543 0.34624 0.34829 0.34852 0.35152 Eigenvalues --- 0.35393 0.35410 0.35440 0.35511 0.35547 Eigenvalues --- 0.35570 0.35626 0.35791 0.35940 0.36019 Eigenvalues --- 0.36536 0.41126 0.41819 0.42382 0.42643 Eigenvalues --- 0.43014 0.44794 0.45067 0.45886 0.46258 Eigenvalues --- 0.46725 0.47005 0.47582 0.47668 0.47731 Eigenvalues --- 0.48604 0.48947 0.49789 0.50282 0.52480 Eigenvalues --- 0.53479 0.54016 0.56116 0.56990 0.61245 Eigenvalues --- 0.64006 0.66845 1.26117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.76589329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67320 0.32680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.085568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706938 2.571202 2 9 0 -3.564558 -1.105288 1.741184 3 9 0 -7.000149 -1.093511 -1.430047 4 8 0 -0.861771 0.275457 -1.258451 5 7 0 -2.122280 2.034147 0.721333 6 7 0 1.547168 -1.025377 0.236491 7 7 0 -1.818808 2.733211 -0.392218 8 7 0 -3.501119 3.733184 0.724217 9 7 0 8.640321 0.951481 -1.672301 10 6 0 -1.551564 -0.214014 -0.138229 11 6 0 -0.886401 -1.566817 0.263282 12 6 0 -1.423441 0.801866 1.019769 13 6 0 -3.028294 -0.454905 -0.473742 14 6 0 -0.802949 -2.518211 -0.931489 15 6 0 0.476643 -1.387776 0.874399 16 6 0 -3.962203 -0.885162 0.468921 17 6 0 -3.505781 -0.253433 -1.770217 18 6 0 2.647595 -0.971245 1.061110 19 6 0 -5.297950 -1.106784 0.179795 20 6 0 -4.837878 -0.462842 -2.111772 21 6 0 -3.127322 2.640819 1.370065 22 6 0 2.399822 -1.308880 2.368513 23 6 0 -5.713315 -0.886409 -1.124660 24 6 0 3.942186 -0.567593 0.494665 25 6 0 -2.675482 3.740224 -0.346852 26 6 0 5.121653 -0.596210 1.253073 27 6 0 4.007525 -0.140546 -0.839244 28 6 0 6.330160 -0.206310 0.701549 29 6 0 5.211322 0.250997 -1.402088 30 6 0 6.381957 0.221172 -0.632878 31 6 0 7.627009 0.623744 -1.206315 32 1 0 -1.531048 -2.011387 1.027992 33 1 0 -0.364648 1.030343 1.166936 34 1 0 -1.837345 0.404590 1.946582 35 1 0 -0.144510 -2.104993 -1.696920 36 1 0 -1.793004 -2.678389 -1.366025 37 1 0 -0.405653 -3.485408 -0.612987 38 1 0 -1.054402 1.230698 -1.320783 39 1 0 -2.797419 0.069819 -2.524671 40 1 0 -5.986399 -1.439253 0.947443 41 1 0 -5.196578 -0.303476 -3.122324 42 1 0 -3.541946 2.262196 2.294057 43 1 0 3.082638 -1.341153 3.205487 44 1 0 -2.695502 4.502727 -1.113410 45 1 0 5.102681 -0.932133 2.284592 46 1 0 3.095805 -0.119802 -1.425642 47 1 0 7.237126 -0.233054 1.295992 48 1 0 5.251753 0.581439 -2.434607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602972 4.267239 6.291518 0.000000 5 N 5.065172 3.602265 6.180962 2.932817 0.000000 6 N 2.560107 5.329187 8.708537 3.119296 4.802146 7 N 5.923264 4.725794 6.524353 2.776119 1.349364 8 N 7.145691 4.944599 6.338852 4.780482 2.188135 9 N 9.346870 12.839052 15.775455 9.535095 11.078593 10 C 3.854558 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662785 2.956698 6.379163 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905933 14 C 3.915649 4.094632 6.378371 2.813350 5.019602 15 C 1.747746 4.142756 7.829399 3.017739 4.299696 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250706 9.964928 4.387514 5.647968 19 C 6.529316 2.332935 2.342915 4.864033 4.499287 20 C 7.394561 4.108449 2.353276 4.133118 4.651442 21 C 5.946720 3.789753 6.065034 4.199613 1.341273 22 C 1.711199 6.000735 10.140754 5.128643 5.859900 23 C 7.488702 3.588611 1.338692 4.990521 4.983259 24 C 3.976586 7.628508 11.122760 5.182871 6.602891 25 C 7.064455 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714796 12.425157 6.547436 7.725029 27 C 4.970869 8.057654 11.064632 4.904981 6.688736 28 C 6.075238 9.989718 13.528783 7.469778 8.744357 29 C 6.288259 9.419966 12.285297 6.074842 7.840297 30 C 6.762081 10.311587 13.470138 7.270893 8.800160 31 C 8.186765 11.701644 14.729316 8.496082 10.037614 32 H 2.769121 2.337696 6.065931 3.302333 4.099992 33 H 3.271476 3.889744 7.435385 2.588337 2.072547 34 H 3.395949 2.303299 6.348266 3.352709 2.058610 35 H 4.378562 4.951434 6.934991 2.524531 5.185749 36 H 4.785597 3.907403 5.443372 3.099027 5.164637 37 H 3.825287 4.602801 7.062304 3.843016 5.932343 38 H 5.198629 4.597104 6.384810 0.976462 2.440519 39 H 6.457124 4.490757 4.496052 2.322139 3.853691 40 H 6.932514 2.570384 2.607621 5.836781 5.200678 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850989 3.412643 6.090065 4.873478 2.130943 43 H 2.446808 6.810656 11.100095 6.172401 6.682428 44 H 7.999606 6.352465 7.067399 4.610143 3.128699 45 H 4.432394 8.685983 12.661085 7.041741 7.965090 46 H 4.899609 7.440458 10.142802 3.980778 6.039653 47 H 6.775534 10.845985 14.521422 8.507403 9.647223 48 H 7.111892 9.899981 12.406599 6.233149 8.151483 6 7 8 9 10 6 N 0.000000 7 N 5.084492 0.000000 8 N 6.954638 2.253119 0.000000 9 N 7.606857 10.686747 12.684469 0.000000 10 C 3.225037 2.970196 4.486084 10.372380 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574473 2.424895 3.605098 10.418681 1.545763 13 C 4.665267 3.410804 4.381639 11.814019 1.533405 14 C 3.019234 5.375892 7.007241 10.087761 2.549315 15 C 1.297799 4.884256 6.486092 8.865858 2.552794 16 C 5.516054 4.292822 4.648322 12.914399 2.574927 17 C 5.491362 3.696593 4.702696 12.206113 2.546351 18 C 1.376179 5.981966 7.749313 6.861572 4.432240 19 C 6.845836 5.213174 5.191366 14.210634 3.864400 20 C 6.826389 4.720848 5.237976 13.559325 3.841438 21 C 6.047879 2.196903 1.322915 12.271401 3.592775 22 C 2.313636 6.461964 7.933929 7.770536 4.805823 23 C 7.388278 5.367057 5.445438 14.481181 4.329588 24 C 2.452006 6.698576 8.599545 5.392198 5.541377 25 C 6.393905 1.322885 1.352374 11.729506 4.116153 26 C 3.740932 7.871596 9.663102 4.830547 6.827416 27 C 2.827276 6.511871 8.592435 4.832112 5.603596 28 C 4.874851 8.731712 10.591231 3.508915 7.926340 29 C 4.211900 7.523560 9.620470 3.510231 6.895666 30 C 5.068025 8.580257 10.575970 2.591131 7.960830 31 C 6.462643 9.712675 11.714555 1.162478 9.278407 32 H 3.327777 4.960949 6.080589 10.932836 2.142672 33 H 2.957492 2.728608 4.163988 9.442296 2.158854 34 H 4.052671 3.300425 3.916869 11.098508 2.193348 35 H 2.786650 5.283345 7.156329 9.301392 2.825796 36 H 4.056754 5.498580 6.956655 11.050974 2.763860 37 H 3.253747 6.380985 7.967314 10.131030 3.498647 38 H 3.779304 1.924603 4.053504 9.705111 1.932045 39 H 5.262974 3.549463 4.946788 11.503293 2.706994 40 H 7.578349 6.047558 5.742870 15.050569 4.727331 41 H 7.568414 5.299460 5.827958 13.969154 4.711577 42 H 6.398500 3.226009 2.151713 12.878572 4.001156 43 H 3.357428 7.319023 8.674760 7.741888 5.824664 44 H 7.098057 2.102355 2.148974 11.892207 4.950476 45 H 4.104277 8.276900 9.910870 5.632043 7.117916 46 H 2.445615 5.775905 7.936423 5.652445 4.823313 47 H 5.841742 9.677744 11.461583 3.490392 8.904967 48 H 4.841546 7.667745 9.824685 3.492912 7.224349 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822156 4.485575 17 C 3.566685 3.637831 1.396221 3.624635 4.913291 18 C 3.671561 4.440604 5.902381 4.274319 2.218421 19 C 4.436256 4.400036 2.450182 4.840672 5.823002 20 C 4.740655 4.802543 2.440860 4.679558 6.165781 21 C 4.893966 2.531337 3.604572 6.108637 5.428060 22 C 3.911239 4.570743 6.186447 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178009 6.524047 24 C 4.936318 5.562472 7.038331 5.324954 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141965 26 C 6.165912 6.696812 8.332076 6.600554 4.727165 27 C 5.215393 5.817169 7.052316 5.366792 4.118165 28 C 7.356753 7.825344 9.435241 7.674174 5.974061 29 C 6.577243 7.084414 8.321743 6.637879 5.503195 30 C 7.538503 7.999542 9.435848 7.695210 6.303438 31 C 8.912711 9.321900 10.734786 9.000644 7.713839 32 H 1.094529 2.815322 2.630511 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145809 2.576946 34 H 2.761203 1.090013 2.831088 4.230370 3.117161 35 H 2.163891 4.179221 3.540503 1.090952 2.740787 36 H 2.170751 4.235653 2.695550 1.093017 3.440418 37 H 2.163320 4.699202 4.010185 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777446 3.744240 39 H 3.755429 3.871273 2.129542 3.635111 4.939407 40 H 5.147265 5.084136 3.426236 5.618068 6.463660 41 H 5.624587 5.710979 3.426277 5.385980 7.023884 42 H 5.083042 2.871314 3.912440 6.384241 5.611309 43 H 4.945783 5.447444 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273817 6.979392 45 H 6.352765 6.869992 8.599355 6.909073 4.857621 46 H 4.561171 5.220449 6.206690 4.604003 3.709172 47 H 8.296813 8.726556 10.419215 8.650227 6.871336 48 H 7.040635 7.519276 8.571941 6.966105 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811439 0.000000 19 C 1.384533 2.782557 7.995422 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733849 4.287342 6.818514 4.491425 4.968089 22 C 6.653070 7.288292 1.372840 8.005437 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910807 7.791058 1.469612 9.261208 9.159367 25 C 4.869839 4.320262 7.246755 5.536080 5.045460 26 C 9.122216 9.148245 2.509674 10.487170 10.513431 27 C 8.110629 7.571606 2.480084 9.410840 8.942279 28 C 10.317349 10.141873 3.778319 11.674589 11.519794 29 C 9.431071 8.739443 3.759510 10.714043 10.099488 30 C 10.461337 9.964243 4.270470 11.783214 11.337535 31 C 11.806483 11.181522 5.699102 13.113755 12.544877 32 H 2.737053 3.849668 4.306280 3.965766 4.815728 33 H 4.135067 4.487947 3.618172 5.466189 5.743633 34 H 2.891706 4.126896 4.774063 4.169122 5.121121 35 H 4.555616 3.838201 4.085090 5.574623 4.989636 36 H 3.359779 2.996229 5.340809 4.140549 3.838756 37 H 4.536612 4.625541 4.294873 5.497356 5.570178 38 H 4.016866 2.900672 4.922068 5.071810 4.220005 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647417 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662458 4.779961 7.091243 4.347836 5.340094 43 H 7.571427 8.327547 2.219110 8.913136 9.580149 44 H 5.756531 4.869190 7.952459 6.317573 5.499399 45 H 9.245052 9.539797 2.743335 10.612907 10.879475 46 H 7.347831 6.611923 2.666417 8.602714 7.970683 47 H 11.248745 11.171934 4.654449 12.614969 12.548761 48 H 9.771304 8.822291 4.627364 10.999155 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035112 8.843287 0.000000 24 C 7.812693 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589199 7.940967 0.000000 26 C 8.862145 3.026626 11.096592 1.402549 9.064200 27 C 7.970136 3.773515 9.753589 1.402124 7.743733 28 C 9.899345 4.409307 12.200117 2.423994 9.888168 29 C 9.106540 4.955318 10.987191 2.424555 8.688493 30 C 10.014632 5.216014 12.155829 2.801069 9.721252 31 C 11.241083 6.621020 13.425776 4.229721 10.797798 32 H 4.930327 4.212155 4.836408 5.685531 6.023368 33 H 3.204256 3.815501 6.126466 4.642647 3.869750 34 H 2.645209 4.589944 5.111003 6.037895 4.133856 35 H 6.389545 4.861601 5.729224 4.885461 6.511149 36 H 6.128668 5.779456 4.317208 6.388273 6.558665 37 H 6.990753 4.636518 5.931937 5.352031 7.578437 38 H 3.677785 5.656149 5.121140 5.612093 3.142318 39 H 4.678444 7.270169 3.372959 7.412486 4.269618 40 H 4.999992 8.506770 2.161903 9.977054 6.282066 41 H 5.756062 9.426846 2.144175 9.832058 5.514589 42 H 1.081217 6.932729 5.129930 8.201082 3.147972 43 H 7.601874 1.080651 9.814569 2.947164 8.461410 44 H 3.133818 8.477080 6.176578 8.506053 1.081398 45 H 9.018608 2.730280 11.340672 2.164135 9.447499 46 H 7.359641 4.036571 8.847535 2.145799 7.026475 47 H 10.755762 5.070229 13.190919 3.407444 10.804891 48 H 9.430030 5.897183 11.140164 3.408207 8.785084 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136970 8.072389 7.515532 8.387995 33 H 5.722988 4.950923 6.823955 6.188596 7.029280 34 H 7.064715 6.497731 8.284410 7.805184 8.616506 35 H 6.221845 4.672692 7.160936 5.858545 7.009850 36 H 7.681642 6.353289 8.739098 7.592311 8.704881 37 H 6.510050 5.542151 7.606028 6.792188 7.733743 38 H 6.935847 5.266430 7.790159 6.342375 7.536032 39 H 8.799240 7.013713 9.684907 8.089064 9.373512 40 H 11.144189 10.235107 12.380559 11.565734 12.578977 41 H 11.211409 9.484435 12.144840 10.563666 11.854749 42 H 9.182161 8.519698 10.299907 9.712164 10.545927 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628463 8.158781 10.340777 8.982116 10.048029 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346510 3.260662 0.000000 34 H 9.978115 2.602801 1.779958 0.000000 35 H 8.251254 3.058822 4.252113 4.736961 0.000000 36 H 9.983298 2.498965 4.712832 4.525493 1.776459 37 H 9.042169 2.476300 4.854052 4.871675 1.774445 38 H 8.703355 4.031756 2.589334 3.459932 3.477961 39 H 10.522052 4.307728 4.524261 4.585402 3.528867 40 H 13.936266 4.492659 6.144198 4.648945 6.446979 41 H 12.999046 5.794669 6.597301 6.122060 5.549831 42 H 11.818743 4.889800 3.589301 2.545015 6.822229 43 H 6.631450 5.145561 4.654403 5.370167 5.918744 44 H 11.027663 6.955231 4.763434 5.186011 7.107039 45 H 4.580330 6.837411 5.915417 7.075665 6.690370 46 H 4.597039 5.568320 4.474264 5.998571 3.809753 47 H 2.673509 8.950708 7.707127 9.120082 8.182312 48 H 2.674384 8.044795 6.687047 8.335550 6.072952 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978511 4.812848 0.000000 39 H 3.147056 4.691984 2.415594 0.000000 40 H 4.946934 6.145439 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770416 2.500501 4.298466 42 H 6.392525 7.163951 4.507653 5.346117 4.635671 43 H 6.816070 5.598817 6.649560 8.330703 9.346434 44 H 7.242013 8.324910 3.666386 4.653248 7.098187 45 H 7.995429 6.727326 7.455618 9.302929 11.180914 46 H 5.518187 4.924218 4.365669 5.997826 9.479395 47 H 9.726729 8.522563 8.817002 10.741568 13.282998 48 H 7.835621 7.201652 6.436593 8.065918 11.908716 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472029 7.596048 0.000000 44 H 5.778470 4.165007 9.283895 0.000000 45 H 11.649236 9.215932 2.257414 10.094344 0.000000 46 H 8.466174 7.973068 4.789491 7.416502 4.295727 47 H 13.195586 11.109042 4.704661 11.264543 2.453956 48 H 10.508266 10.124937 6.341300 8.959962 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480503809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2225 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000558 -0.000002501 -0.000001707 2 9 0.000000390 -0.000001885 -0.000000251 3 9 -0.000000141 0.000001122 0.000000332 4 8 -0.000000225 0.000001186 0.000000540 5 7 0.000000168 -0.000000728 0.000002224 6 7 -0.000000008 -0.000000213 -0.000001180 7 7 -0.000000294 0.000000359 0.000003263 8 7 -0.000000121 -0.000000751 0.000004402 9 7 -0.000000323 0.000001936 -0.000000611 10 6 0.000000037 0.000000120 0.000000167 11 6 0.000000193 -0.000000383 -0.000001291 12 6 0.000000157 -0.000001063 0.000001176 13 6 0.000000050 0.000000334 0.000000245 14 6 -0.000000086 0.000000886 -0.000002215 15 6 0.000000186 -0.000000809 -0.000001412 16 6 0.000000051 -0.000000645 -0.000000030 17 6 -0.000000436 0.000001599 0.000000343 18 6 0.000000358 -0.000000946 -0.000001329 19 6 -0.000000031 -0.000000407 -0.000000120 20 6 -0.000000385 0.000001852 0.000000593 21 6 0.000000142 -0.000001565 0.000003347 22 6 0.000000452 -0.000002239 -0.000001678 23 6 -0.000000170 0.000000865 0.000000303 24 6 0.000000102 -0.000000355 -0.000001222 25 6 -0.000000003 0.000000048 0.000004151 26 6 0.000000223 -0.000001029 -0.000001467 27 6 -0.000000120 0.000000938 -0.000000772 28 6 0.000000140 -0.000000449 -0.000001348 29 6 -0.000000251 0.000001547 -0.000000621 30 6 -0.000000083 0.000000851 -0.000000918 31 6 -0.000000360 0.000001433 -0.000000673 32 1 0.000000255 -0.000001088 -0.000001589 33 1 0.000000165 -0.000001198 0.000001157 34 1 0.000000335 -0.000001999 0.000000844 35 1 -0.000000239 0.000001635 -0.000001957 36 1 -0.000000167 0.000001245 -0.000002215 37 1 0.000000019 0.000000565 -0.000003261 38 1 -0.000000311 0.000001223 0.000001485 39 1 -0.000000470 0.000002358 0.000000684 40 1 0.000000257 -0.000001177 -0.000000198 41 1 -0.000000551 0.000002842 0.000000782 42 1 0.000000312 -0.000002420 0.000003013 43 1 0.000000651 -0.000003060 -0.000001803 44 1 -0.000000407 0.000000998 0.000005011 45 1 0.000000473 -0.000002063 -0.000001772 46 1 -0.000000259 0.000001496 -0.000000618 47 1 0.000000247 -0.000001021 -0.000001487 48 1 -0.000000478 0.000002553 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005011 RMS 0.000001363 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 0.000000034 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= 1.18D-11 DEPred=-1.09D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00092 0.00131 0.00284 0.00349 0.00564 Eigenvalues --- 0.00630 0.00981 0.01239 0.01477 0.01519 Eigenvalues --- 0.01812 0.01896 0.01982 0.02064 0.02076 Eigenvalues --- 0.02136 0.02144 0.02167 0.02177 0.02187 Eigenvalues --- 0.02192 0.02211 0.02212 0.02234 0.02242 Eigenvalues --- 0.02253 0.02270 0.02279 0.02296 0.02456 Eigenvalues --- 0.02520 0.02559 0.02903 0.03130 0.03906 Eigenvalues --- 0.04856 0.04940 0.05522 0.05623 0.05700 Eigenvalues --- 0.05796 0.05857 0.06483 0.06674 0.06844 Eigenvalues --- 0.07382 0.08099 0.08564 0.09339 0.12642 Eigenvalues --- 0.14396 0.15042 0.15637 0.15961 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16053 0.16074 0.16229 0.16863 0.17169 Eigenvalues --- 0.17764 0.18938 0.20025 0.22013 0.22276 Eigenvalues --- 0.22758 0.22952 0.23382 0.23964 0.24195 Eigenvalues --- 0.24318 0.24672 0.24902 0.24955 0.25029 Eigenvalues --- 0.25054 0.25601 0.25869 0.26650 0.27367 Eigenvalues --- 0.28199 0.28653 0.29496 0.30269 0.31436 Eigenvalues --- 0.32329 0.33013 0.33705 0.34456 0.34480 Eigenvalues --- 0.34519 0.34601 0.34800 0.35127 0.35351 Eigenvalues --- 0.35408 0.35413 0.35459 0.35512 0.35544 Eigenvalues --- 0.35577 0.35629 0.35781 0.35968 0.36075 Eigenvalues --- 0.36320 0.41294 0.41865 0.42452 0.42682 Eigenvalues --- 0.43011 0.44617 0.45211 0.45925 0.46117 Eigenvalues --- 0.46723 0.46946 0.47617 0.47668 0.47875 Eigenvalues --- 0.48544 0.48887 0.49726 0.50221 0.52472 Eigenvalues --- 0.53413 0.54090 0.56345 0.57066 0.61440 Eigenvalues --- 0.64157 0.66498 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.73087344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74343 0.25657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 -0.00000 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0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.842496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706929 2.571206 2 9 0 -3.564561 -1.105292 1.741182 3 9 0 -7.000145 -1.093519 -1.430057 4 8 0 -0.861770 0.275462 -1.258446 5 7 0 -2.122286 2.034148 0.721337 6 7 0 1.547169 -1.025374 0.236492 7 7 0 -1.818813 2.733214 -0.392213 8 7 0 -3.501129 3.733183 0.724219 9 7 0 8.640324 0.951467 -1.672309 10 6 0 -1.551565 -0.214010 -0.138226 11 6 0 -0.886400 -1.566813 0.263285 12 6 0 -1.423446 0.801868 1.019773 13 6 0 -3.028293 -0.454904 -0.473742 14 6 0 -0.802947 -2.518206 -0.931485 15 6 0 0.476644 -1.387771 0.874402 16 6 0 -3.962203 -0.885165 0.468918 17 6 0 -3.505778 -0.253432 -1.770218 18 6 0 2.647597 -0.971242 1.061111 19 6 0 -5.297949 -1.106789 0.179789 20 6 0 -4.837874 -0.462843 -2.111776 21 6 0 -3.127331 2.640818 1.370066 22 6 0 2.399824 -1.308873 2.368515 23 6 0 -5.713312 -0.886414 -1.124667 24 6 0 3.942187 -0.567592 0.494664 25 6 0 -2.675489 3.740226 -0.346849 26 6 0 5.121655 -0.596213 1.253071 27 6 0 4.007526 -0.140546 -0.839245 28 6 0 6.330163 -0.206317 0.701544 29 6 0 5.211324 0.250993 -1.402090 30 6 0 6.381959 0.221165 -0.632883 31 6 0 7.627011 0.623733 -1.206321 32 1 0 -1.531046 -2.011384 1.027995 33 1 0 -0.364654 1.030347 1.166944 34 1 0 -1.837351 0.404591 1.946585 35 1 0 -0.144509 -2.104987 -1.696917 36 1 0 -1.793002 -2.678387 -1.366021 37 1 0 -0.405649 -3.485403 -0.612984 38 1 0 -1.054402 1.230704 -1.320778 39 1 0 -2.797415 0.069824 -2.524669 40 1 0 -5.986399 -1.439261 0.947435 41 1 0 -5.196572 -0.303477 -3.122328 42 1 0 -3.541957 2.262194 2.294057 43 1 0 3.082640 -1.341146 3.205489 44 1 0 -2.695508 4.502729 -1.113406 45 1 0 5.102684 -0.932137 2.284590 46 1 0 3.095806 -0.119799 -1.425641 47 1 0 7.237130 -0.233063 1.295986 48 1 0 5.251754 0.581435 -2.434609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602969 4.267239 6.291518 0.000000 5 N 5.065171 3.602267 6.180963 2.932817 0.000000 6 N 2.560107 5.329189 8.708536 3.119295 4.802150 7 N 5.923261 4.725795 6.524355 2.776119 1.349364 8 N 7.145691 4.944601 6.338854 4.780482 2.188135 9 N 9.346870 12.839057 15.775453 9.535096 11.078606 10 C 3.854558 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662784 2.956698 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417234 2.905933 14 C 3.915650 4.094629 6.378367 2.813351 5.019602 15 C 1.747746 4.142758 7.829399 3.017737 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249389 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250709 9.964928 4.387513 5.647973 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946721 3.789754 6.065035 4.199613 1.341273 22 C 1.711199 6.000739 10.140756 5.128641 5.859903 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628512 11.122760 5.182870 6.602899 25 C 7.064454 5.350641 6.575795 4.015616 2.087523 26 C 4.701109 8.714802 12.425157 6.547436 7.725039 27 C 4.970869 8.057657 11.064630 4.904981 6.688745 28 C 6.075239 9.989723 13.528783 7.469778 8.744368 29 C 6.288259 9.419969 12.285294 6.074842 7.840307 30 C 6.762081 10.311592 13.470137 7.270894 8.800171 31 C 8.186765 11.701649 14.729315 8.496083 10.037626 32 H 2.769122 2.337696 6.065932 3.302333 4.099992 33 H 3.271473 3.889744 7.435385 2.588337 2.072547 34 H 3.395951 2.303300 6.348266 3.352709 2.058610 35 H 4.378563 4.951431 6.934985 2.524532 5.185749 36 H 4.785598 3.907398 5.443367 3.099030 5.164637 37 H 3.825289 4.602798 7.062301 3.843016 5.932343 38 H 5.198626 4.597105 6.384810 0.976462 2.440519 39 H 6.457123 4.490757 4.496051 2.322139 3.853690 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850991 3.412644 6.090065 4.873477 2.130943 43 H 2.446808 6.810661 11.100097 6.172399 6.682431 44 H 7.999604 6.352466 7.067401 4.610143 3.128699 45 H 4.432394 8.685989 12.661086 7.041741 7.965099 46 H 4.899609 7.440460 10.142799 3.980778 6.039660 47 H 6.775534 10.845991 14.521422 8.507403 9.647235 48 H 7.111892 9.899984 12.406595 6.233150 8.151493 6 7 8 9 10 6 N 0.000000 7 N 5.084495 0.000000 8 N 6.954642 2.253119 0.000000 9 N 7.606857 10.686759 12.684485 0.000000 10 C 3.225038 2.970196 4.486084 10.372383 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574478 2.424895 3.605098 10.418692 1.545763 13 C 4.665268 3.410805 4.381639 11.814020 1.533405 14 C 3.019233 5.375892 7.007240 10.087756 2.549315 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516054 4.292823 4.648323 12.914401 2.574927 17 C 5.491361 3.696593 4.702695 12.206112 2.546351 18 C 1.376179 5.981970 7.749319 6.861572 4.432241 19 C 6.845837 5.213176 5.191368 14.210635 3.864400 20 C 6.826388 4.720848 5.237976 13.559323 3.841438 21 C 6.047884 2.196903 1.322915 12.271416 3.592775 22 C 2.313636 6.461964 7.933932 7.770536 4.805823 23 C 7.388277 5.367058 5.445439 14.481180 4.329588 24 C 2.452006 6.698582 8.599554 5.392198 5.541379 25 C 6.393908 1.322885 1.352374 11.729520 4.116152 26 C 3.740931 7.871604 9.663113 4.830547 6.827419 27 C 2.827276 6.511878 8.592444 4.832112 5.603598 28 C 4.874850 8.731721 10.591245 3.508915 7.926342 29 C 4.211900 7.523569 9.620482 3.510231 6.895668 30 C 5.068025 8.580267 10.575983 2.591131 7.960833 31 C 6.462643 9.712687 11.714571 1.162478 9.278410 32 H 3.327777 4.960948 6.080588 10.932836 2.142672 33 H 2.957498 2.728608 4.163989 9.442309 2.158854 34 H 4.052677 3.300425 3.916869 11.098520 2.193349 35 H 2.786649 5.283345 7.156328 9.301388 2.825795 36 H 4.056752 5.498581 6.956654 11.050970 2.763861 37 H 3.253744 6.380985 7.967314 10.131022 3.498647 38 H 3.779305 1.924602 4.053503 9.705115 1.932045 39 H 5.262972 3.549462 4.946786 11.503290 2.706995 40 H 7.578350 6.047560 5.742872 15.050571 4.727331 41 H 7.568412 5.299460 5.827957 13.969150 4.711577 42 H 6.398505 3.226009 2.151714 12.878588 4.001156 43 H 3.357428 7.319024 8.674764 7.741888 5.824664 44 H 7.098060 2.102355 2.148974 11.892221 4.950476 45 H 4.104277 8.276907 9.910881 5.632043 7.117919 46 H 2.445615 5.775910 7.936430 5.652445 4.823315 47 H 5.841742 9.677754 11.461598 3.490392 8.904970 48 H 4.841546 7.667754 9.824697 3.492912 7.224351 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485576 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440610 5.902381 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840668 5.823003 20 C 4.740655 4.802543 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428061 22 C 3.911239 4.570746 6.186448 4.755021 2.436641 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562480 7.038332 5.324951 3.581464 25 C 5.633628 3.474077 4.211851 6.558672 6.141965 26 C 6.165912 6.696821 8.332078 6.600550 4.727165 27 C 5.215392 5.817177 7.052316 5.366790 4.118165 28 C 7.356752 7.825353 9.435243 7.674170 5.974061 29 C 6.577243 7.084423 8.321743 6.637876 5.503195 30 C 7.538503 7.999552 9.435849 7.695207 6.303438 31 C 8.912710 9.321910 10.734787 9.000640 7.713839 32 H 1.094529 2.815321 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761203 1.090013 2.831088 4.230370 3.117164 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744239 39 H 3.755429 3.871273 2.129542 3.635112 4.939406 40 H 5.147264 5.084136 3.426236 5.618064 6.463661 41 H 5.624587 5.710979 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611311 43 H 4.945783 5.447447 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273817 6.979392 45 H 6.352764 6.870000 8.599357 6.909069 4.857621 46 H 4.561171 5.220455 6.206690 4.604001 3.709172 47 H 8.296813 8.726566 10.419217 8.650223 6.871336 48 H 7.040634 7.519284 8.571942 6.966101 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287341 6.818520 4.491426 4.968088 22 C 6.653073 7.288292 1.372840 8.005440 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910809 7.791058 1.469612 9.261210 9.159366 25 C 4.869840 4.320262 7.246759 5.536082 5.045460 26 C 9.122219 9.148245 2.509674 10.487172 10.513430 27 C 8.110631 7.571604 2.480084 9.410841 8.942277 28 C 10.317352 10.141872 3.778319 11.674591 11.519793 29 C 9.431072 8.739441 3.759510 10.714044 10.099485 30 C 10.461340 9.964242 4.270470 11.783215 11.337533 31 C 11.806485 11.181520 5.699102 13.113757 12.544874 32 H 2.737053 3.849670 4.306280 3.965766 4.815729 33 H 4.135068 4.487947 3.618178 5.466190 5.743633 34 H 2.891706 4.126896 4.774070 4.169122 5.121120 35 H 4.555612 3.838197 4.085089 5.574618 4.989631 36 H 3.359774 2.996228 5.340808 4.140544 3.838754 37 H 4.536610 4.625541 4.294870 5.497353 5.570176 38 H 4.016867 2.900672 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662458 4.779960 7.091251 4.347837 5.340093 43 H 7.571430 8.327547 2.219110 8.913140 9.580150 44 H 5.756533 4.869190 7.952462 6.317575 5.499399 45 H 9.245055 9.539797 2.743335 10.612910 10.879475 46 H 7.347832 6.611921 2.666417 8.602713 7.970680 47 H 11.248749 11.171934 4.654449 12.614972 12.548760 48 H 9.771304 8.822289 4.627364 10.999155 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035112 8.843288 0.000000 24 C 7.812702 2.537656 9.795537 0.000000 25 C 2.088218 7.656722 5.589201 7.940974 0.000000 26 C 8.862157 3.026627 11.096592 1.402549 9.064209 27 C 7.970146 3.773515 9.753587 1.402124 7.743741 28 C 9.899358 4.409307 12.200117 2.423994 9.888179 29 C 9.106551 4.955318 10.987189 2.424555 8.688503 30 C 10.014646 5.216014 12.155828 2.801069 9.721264 31 C 11.241098 6.621020 13.425775 4.229721 10.797811 32 H 4.930327 4.212155 4.836409 5.685531 6.023367 33 H 3.204256 3.815503 6.126466 4.642656 3.869750 34 H 2.645209 4.589950 5.111003 6.037904 4.133856 35 H 6.389545 4.861601 5.729219 4.885458 6.511149 36 H 6.128666 5.779456 4.317204 6.388270 6.558665 37 H 6.990753 4.636517 5.931934 5.352026 7.578437 38 H 3.677785 5.656148 5.121141 5.612095 3.142318 39 H 4.678443 7.270168 3.372959 7.412484 4.269616 40 H 4.999994 8.506774 2.161903 9.977056 6.282069 41 H 5.756062 9.426845 2.144175 9.832056 5.514588 42 H 1.081217 6.932735 5.129930 8.201093 3.147972 43 H 7.601879 1.080651 9.814571 2.947164 8.461412 44 H 3.133818 8.477081 6.176579 8.506060 1.081399 45 H 9.018620 2.730280 11.340674 2.164135 9.447508 46 H 7.359648 4.036571 8.847533 2.145799 7.026480 47 H 10.755777 5.070229 13.190920 3.407444 10.804904 48 H 9.430041 5.897183 11.140161 3.408207 8.785094 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136970 8.072388 7.515532 8.387994 33 H 5.722998 4.950933 6.823966 6.188607 7.029292 34 H 7.064726 6.497739 8.284421 7.805193 8.616517 35 H 6.221842 4.672689 7.160932 5.858542 7.009846 36 H 7.681639 6.353287 8.739094 7.592308 8.704877 37 H 6.510044 5.542145 7.606021 6.792181 7.733736 38 H 6.935850 5.266433 7.790162 6.342379 7.536036 39 H 8.799239 7.013710 9.684906 8.089061 9.373509 40 H 11.144192 10.235108 12.380562 11.565735 12.578979 41 H 11.211407 9.484431 12.144837 10.563662 11.854745 42 H 9.182174 8.519708 10.299922 9.712176 10.545942 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628471 8.158788 10.340788 8.982126 10.048040 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346522 3.260660 0.000000 34 H 9.978126 2.602800 1.779958 0.000000 35 H 8.251250 3.058822 4.252116 4.736962 0.000000 36 H 9.983294 2.498965 4.712833 4.525492 1.776459 37 H 9.042161 2.476300 4.854052 4.871675 1.774444 38 H 8.703359 4.031756 2.589335 3.459932 3.477962 39 H 10.522049 4.307730 4.524261 4.585402 3.528865 40 H 13.936268 4.492659 6.144198 4.648945 6.446974 41 H 12.999042 5.794671 6.597301 6.122059 5.549827 42 H 11.818759 4.889799 3.589301 2.545015 6.822228 43 H 6.631450 5.145561 4.654405 5.370173 5.918744 44 H 11.027676 6.955231 4.763435 5.186011 7.107039 45 H 4.580330 6.837411 5.915426 7.075675 6.690367 46 H 4.597039 5.568319 4.474273 5.998578 3.809751 47 H 2.673509 8.950707 7.707138 9.120093 8.182309 48 H 2.674384 8.044794 6.687058 8.335559 6.072949 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147058 4.691985 2.415593 0.000000 40 H 4.946928 6.145435 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770416 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346116 4.635673 43 H 6.816069 5.598815 6.649558 8.330702 9.346438 44 H 7.242014 8.324910 3.666386 4.653246 7.098189 45 H 7.995426 6.727320 7.455620 9.302928 11.180918 46 H 5.518185 4.924214 4.365671 5.997822 9.479395 47 H 9.726725 8.522556 8.817005 10.741567 13.283002 48 H 7.835618 7.201645 6.436596 8.065914 11.908716 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472029 7.596055 0.000000 44 H 5.778470 4.165007 9.283896 0.000000 45 H 11.649234 9.215946 2.257415 10.094352 0.000000 46 H 8.466169 7.973076 4.789491 7.416507 4.295727 47 H 13.195583 11.109058 4.704661 11.264555 2.453956 48 H 10.508261 10.124949 6.341300 8.959972 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478079565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000554 -0.000002518 -0.000001761 2 9 0.000000411 -0.000001879 -0.000000208 3 9 -0.000000118 0.000001137 0.000000354 4 8 -0.000000273 0.000001191 0.000000510 5 7 0.000000197 -0.000000659 0.000002166 6 7 0.000000065 -0.000000199 -0.000001213 7 7 -0.000000379 0.000000338 0.000003262 8 7 -0.000000199 -0.000000671 0.000004438 9 7 -0.000000342 0.000001949 -0.000000596 10 6 0.000000080 0.000000086 0.000000201 11 6 0.000000150 -0.000000301 -0.000001290 12 6 0.000000124 -0.000001046 0.000001177 13 6 0.000000078 0.000000357 0.000000188 14 6 -0.000000064 0.000000860 -0.000002228 15 6 0.000000170 -0.000000890 -0.000001345 16 6 -0.000000026 -0.000000665 -0.000000034 17 6 -0.000000454 0.000001589 0.000000328 18 6 0.000000332 -0.000000951 -0.000001311 19 6 -0.000000032 -0.000000389 -0.000000131 20 6 -0.000000418 0.000001836 0.000000634 21 6 0.000000194 -0.000001677 0.000003405 22 6 0.000000480 -0.000002241 -0.000001670 23 6 -0.000000161 0.000000879 0.000000264 24 6 0.000000115 -0.000000350 -0.000001229 25 6 0.000000130 -0.000000026 0.000004104 26 6 0.000000183 -0.000001052 -0.000001472 27 6 -0.000000151 0.000000929 -0.000000750 28 6 0.000000125 -0.000000479 -0.000001222 29 6 -0.000000348 0.000001535 -0.000000672 30 6 -0.000000122 0.000000855 -0.000000903 31 6 -0.000000196 0.000001470 -0.000000753 32 1 0.000000257 -0.000001090 -0.000001593 33 1 0.000000156 -0.000001192 0.000001162 34 1 0.000000345 -0.000002010 0.000000836 35 1 -0.000000238 0.000001640 -0.000001949 36 1 -0.000000172 0.000001249 -0.000002209 37 1 0.000000016 0.000000566 -0.000003255 38 1 -0.000000294 0.000001227 0.000001495 39 1 -0.000000453 0.000002344 0.000000691 40 1 0.000000260 -0.000001168 -0.000000197 41 1 -0.000000548 0.000002844 0.000000780 42 1 0.000000306 -0.000002396 0.000003022 43 1 0.000000647 -0.000003041 -0.000001810 44 1 -0.000000421 0.000001011 0.000005008 45 1 0.000000472 -0.000002055 -0.000001779 46 1 -0.000000243 0.000001490 -0.000000618 47 1 0.000000269 -0.000001004 -0.000001485 48 1 -0.000000466 0.000002566 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001364 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 0.000000038 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= -1.41D-11 DEPred=-1.84D-12 R= 7.65D+00 Trust test= 7.65D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00088 0.00197 0.00284 0.00368 0.00538 Eigenvalues --- 0.00574 0.00987 0.01237 0.01478 0.01522 Eigenvalues --- 0.01812 0.01904 0.01969 0.02065 0.02075 Eigenvalues --- 0.02136 0.02143 0.02169 0.02175 0.02187 Eigenvalues --- 0.02189 0.02208 0.02211 0.02227 0.02240 Eigenvalues --- 0.02253 0.02270 0.02278 0.02295 0.02471 Eigenvalues --- 0.02519 0.02546 0.02903 0.03140 0.03897 Eigenvalues --- 0.04803 0.04949 0.05515 0.05619 0.05700 Eigenvalues --- 0.05806 0.05857 0.06493 0.06674 0.06833 Eigenvalues --- 0.07430 0.08105 0.08547 0.09317 0.12354 Eigenvalues --- 0.14330 0.14823 0.15681 0.15959 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16049 0.16065 0.16210 0.16884 0.17267 Eigenvalues --- 0.17698 0.18873 0.20029 0.22003 0.22328 Eigenvalues --- 0.22738 0.23042 0.23422 0.23822 0.24147 Eigenvalues --- 0.24416 0.24691 0.24917 0.24975 0.25018 Eigenvalues --- 0.25041 0.25605 0.25867 0.26612 0.27372 Eigenvalues --- 0.28157 0.28770 0.29485 0.30244 0.31368 Eigenvalues --- 0.32397 0.33007 0.33887 0.34457 0.34473 Eigenvalues --- 0.34523 0.34601 0.34799 0.35095 0.35266 Eigenvalues --- 0.35397 0.35411 0.35449 0.35522 0.35543 Eigenvalues --- 0.35575 0.35624 0.35788 0.35943 0.36049 Eigenvalues --- 0.36355 0.41299 0.41874 0.42477 0.42788 Eigenvalues --- 0.42994 0.44779 0.45103 0.45884 0.46142 Eigenvalues --- 0.46734 0.47041 0.47610 0.47668 0.47861 Eigenvalues --- 0.48497 0.48874 0.49686 0.50230 0.52467 Eigenvalues --- 0.53358 0.54099 0.56287 0.57050 0.61372 Eigenvalues --- 0.64117 0.66694 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.36476155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.76018568D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 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2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24913 0.00000 0.00000 0.00000 0.00000 1.24913 D32 -2.98516 -0.00000 0.00000 0.00000 0.00000 -2.98516 D33 -2.98773 -0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82146 0.00000 0.00000 0.00000 0.00000 -0.82146 D35 1.22743 -0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17939 -0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93753 0.00000 0.00000 0.00000 0.00000 -2.93753 D38 -0.88864 -0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 -0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02341 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92641 -0.00000 0.00000 -0.00001 -0.00001 1.92641 D64 -1.24222 0.00000 0.00000 -0.00000 -0.00000 -1.24222 D65 -2.17897 -0.00000 0.00000 -0.00001 -0.00001 -2.17897 D66 0.93559 0.00000 0.00000 -0.00000 -0.00000 0.93559 D67 -0.11183 -0.00000 0.00000 -0.00001 -0.00001 -0.11184 D68 3.00272 0.00000 0.00000 -0.00000 -0.00000 3.00272 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04977 -0.00000 0.00000 -0.00006 -0.00006 -3.04983 D90 0.09237 -0.00000 0.00000 -0.00006 -0.00006 0.09231 D91 0.09606 -0.00000 0.00000 -0.00006 -0.00006 0.09600 D92 -3.04499 -0.00000 0.00000 -0.00006 -0.00006 -3.04505 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13028 -0.00000 0.00000 -0.00001 -0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.571138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706940 2.571197 2 9 0 -3.564560 -1.105300 1.741178 3 9 0 -7.000146 -1.093505 -1.430058 4 8 0 -0.861771 0.275470 -1.258444 5 7 0 -2.122285 2.034144 0.721350 6 7 0 1.547169 -1.025378 0.236486 7 7 0 -1.818815 2.733216 -0.392197 8 7 0 -3.501129 3.733178 0.724244 9 7 0 8.640327 0.951459 -1.672310 10 6 0 -1.551564 -0.214009 -0.138227 11 6 0 -0.886400 -1.566815 0.263274 12 6 0 -1.423444 0.801862 1.019778 13 6 0 -3.028294 -0.454901 -0.473743 14 6 0 -0.802947 -2.518200 -0.931502 15 6 0 0.476644 -1.387777 0.874393 16 6 0 -3.962203 -0.885165 0.468916 17 6 0 -3.505779 -0.253420 -1.770218 18 6 0 2.647596 -0.971245 1.061107 19 6 0 -5.297949 -1.106787 0.179786 20 6 0 -4.837876 -0.462829 -2.111775 21 6 0 -3.127329 2.640810 1.370085 22 6 0 2.399821 -1.308880 2.368509 23 6 0 -5.713313 -0.886404 -1.124668 24 6 0 3.942187 -0.567594 0.494662 25 6 0 -2.675491 3.740226 -0.346825 26 6 0 5.121643 -0.596148 1.253090 27 6 0 4.007539 -0.140612 -0.839267 28 6 0 6.330152 -0.206254 0.701564 29 6 0 5.211337 0.250925 -1.402112 30 6 0 6.381961 0.221161 -0.632884 31 6 0 7.627014 0.623727 -1.206322 32 1 0 -1.531046 -2.011391 1.027982 33 1 0 -0.364652 1.030341 1.166948 34 1 0 -1.837348 0.404580 1.946589 35 1 0 -0.144510 -2.104975 -1.696932 36 1 0 -1.793002 -2.678378 -1.366038 37 1 0 -0.405648 -3.485398 -0.613008 38 1 0 -1.054404 1.230712 -1.320771 39 1 0 -2.797417 0.069839 -2.524668 40 1 0 -5.986399 -1.439263 0.947431 41 1 0 -5.196574 -0.303456 -3.122327 42 1 0 -3.541953 2.262179 2.294075 43 1 0 3.082636 -1.341160 3.205484 44 1 0 -2.695513 4.502734 -1.113379 45 1 0 5.102663 -0.932015 2.284628 46 1 0 3.095828 -0.119915 -1.425679 47 1 0 7.237109 -0.232949 1.296022 48 1 0 5.251777 0.581316 -2.434647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432681 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602967 4.267239 6.291517 0.000000 5 N 5.065166 3.602265 6.180961 2.932817 0.000000 6 N 2.560107 5.329189 8.708537 3.119298 4.802152 7 N 5.923257 4.725793 6.524350 2.776118 1.349363 8 N 7.145685 4.944598 6.338849 4.780482 2.188135 9 N 9.346871 12.839058 15.775455 9.535099 11.078611 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093499 6.361548 2.389613 3.834599 12 C 3.662779 2.956698 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417233 2.905932 14 C 3.915652 4.094631 6.378369 2.813351 5.019602 15 C 1.747746 4.142757 7.829399 3.017737 4.299697 16 C 5.223070 1.351011 3.588678 3.734103 3.459969 17 C 6.249386 3.613731 3.609993 2.744524 3.654438 18 C 2.535796 6.250708 9.964928 4.387514 5.647970 19 C 6.529315 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133118 4.651441 21 C 5.946713 3.789752 6.065033 4.199613 1.341273 22 C 1.711199 6.000735 10.140753 5.128639 5.859896 23 C 7.488701 3.588611 1.338691 4.990521 4.983258 24 C 3.976586 7.628511 11.122760 5.182872 6.602897 25 C 7.064449 5.350638 6.575789 4.015615 2.087523 26 C 4.701110 8.714791 12.425153 6.547425 7.725004 27 C 4.970869 8.057667 11.064636 4.904999 6.688784 28 C 6.075239 9.989715 13.528780 7.469769 8.744339 29 C 6.288260 9.419978 12.285300 6.074857 7.840343 30 C 6.762082 10.311593 13.470138 7.270896 8.800174 31 C 8.186766 11.701650 14.729316 8.496086 10.037631 32 H 2.769122 2.337697 6.065932 3.302333 4.099992 33 H 3.271469 3.889745 7.435385 2.588336 2.072547 34 H 3.395943 2.303301 6.348267 3.352709 2.058610 35 H 4.378566 4.951433 6.934987 2.524531 5.185748 36 H 4.785599 3.907401 5.443369 3.099030 5.164637 37 H 3.825293 4.602801 7.062304 3.843016 5.932343 38 H 5.198624 4.597104 6.384809 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932515 2.570384 2.607621 5.836780 5.200677 41 H 8.350052 5.192312 2.596309 4.753918 5.448805 42 H 5.850982 3.412642 6.090065 4.873477 2.130944 43 H 2.446807 6.810656 11.100094 6.172398 6.682425 44 H 7.999600 6.352463 7.067393 4.610142 3.128699 45 H 4.432396 8.685972 12.661081 7.041722 7.965037 46 H 4.899610 7.440479 10.142810 3.980815 6.039735 47 H 6.775535 10.845977 14.521416 8.507388 9.647187 48 H 7.111893 9.899999 12.406605 6.233175 8.151553 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686768 12.684494 0.000000 10 C 3.225039 2.970195 4.486083 10.372385 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574478 2.424895 3.605097 10.418695 1.545763 13 C 4.665268 3.410802 4.381637 11.814022 1.533404 14 C 3.019232 5.375891 7.007239 10.087753 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292820 4.648320 12.914403 2.574927 17 C 5.491363 3.696591 4.702693 12.206114 2.546351 18 C 1.376179 5.981969 7.749316 6.861573 4.432240 19 C 6.845838 5.213172 5.191364 14.210637 3.864400 20 C 6.826389 4.720845 5.237973 13.559325 3.841438 21 C 6.047885 2.196903 1.322916 12.271422 3.592774 22 C 2.313635 6.461960 7.933925 7.770539 4.805820 23 C 7.388278 5.367054 5.445435 14.481182 4.329588 24 C 2.452006 6.698583 8.599553 5.392199 5.541379 25 C 6.393911 1.322884 1.352375 11.729530 4.116151 26 C 3.740934 7.871569 9.663072 4.830547 6.827408 27 C 2.827273 6.511924 8.592492 4.832112 5.603612 28 C 4.874852 8.731693 10.591210 3.508915 7.926333 29 C 4.211897 7.523612 9.620528 3.510232 6.895680 30 C 5.068025 8.580273 10.575989 2.591131 7.960834 31 C 6.462643 9.712694 11.714578 1.162478 9.278412 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957498 2.728609 4.163989 9.442312 2.158853 34 H 4.052676 3.300425 3.916868 11.098521 2.193349 35 H 2.786649 5.283344 7.156327 9.301385 2.825795 36 H 4.056752 5.498580 6.956653 11.050967 2.763861 37 H 3.253742 6.380984 7.967314 10.131016 3.498647 38 H 3.779308 1.924602 4.053503 9.705121 1.932045 39 H 5.262974 3.549460 4.946786 11.503293 2.706995 40 H 7.578351 6.047556 5.742867 15.050572 4.727331 41 H 7.568413 5.299456 5.827954 13.969152 4.711577 42 H 6.398505 3.226009 2.151714 12.878592 4.001155 43 H 3.357428 7.319021 8.674758 7.741892 5.824662 44 H 7.098064 2.102355 2.148974 11.892234 4.950475 45 H 4.104282 8.276845 9.910805 5.632042 7.117900 46 H 2.445608 5.775998 7.936519 5.652446 4.823343 47 H 5.841744 9.677706 11.461538 3.490392 8.904955 48 H 4.841543 7.667826 9.824775 3.492912 7.224371 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822155 4.485576 17 C 3.566685 3.637831 1.396221 3.624634 4.913290 18 C 3.671562 4.440606 5.902381 4.274320 2.218422 19 C 4.436256 4.400037 2.450183 4.840671 5.823003 20 C 4.740655 4.802542 2.440860 4.679556 6.165780 21 C 4.893965 2.531337 3.604571 6.108636 5.428060 22 C 3.911239 4.570740 6.186445 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178007 6.524047 24 C 4.936318 5.562477 7.038332 5.324952 3.581464 25 C 5.633627 3.474077 4.211849 6.558671 6.141966 26 C 6.165915 6.696793 8.332069 6.600568 4.727167 27 C 5.215389 5.817205 7.052327 5.366769 4.118163 28 C 7.356755 7.825331 9.435236 7.674184 5.974062 29 C 6.577240 7.084448 8.321753 6.637857 5.503193 30 C 7.538503 7.999553 9.435851 7.695205 6.303438 31 C 8.912710 9.321912 10.734789 9.000638 7.713839 32 H 1.094529 2.815322 2.630511 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145809 2.576948 34 H 2.761204 1.090013 2.831089 4.230371 3.117163 35 H 2.163891 4.179221 3.540501 1.090952 2.740788 36 H 2.170751 4.235654 2.695550 1.093017 3.440418 37 H 2.163320 4.699202 4.010185 1.093050 2.718605 38 H 3.219251 2.407960 2.730382 3.777446 3.744240 39 H 3.755429 3.871273 2.129542 3.635111 4.939406 40 H 5.147265 5.084136 3.426236 5.618066 6.463661 41 H 5.624587 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912440 6.384240 5.611310 43 H 4.945782 5.447441 7.187881 5.796364 3.496763 44 H 6.481318 4.457013 5.009792 7.273816 6.979393 45 H 6.352772 6.869952 8.599343 6.909103 4.857626 46 H 4.561164 5.220512 6.206711 4.603958 3.709168 47 H 8.296817 8.726530 10.419205 8.650246 6.871338 48 H 7.040629 7.519326 8.571958 6.966070 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811439 0.000000 19 C 1.384533 2.782557 7.995423 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287341 6.818516 4.491424 4.968087 22 C 6.653070 7.288290 1.372840 8.005437 8.554122 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910809 7.791058 1.469612 9.261210 9.159367 25 C 4.869837 4.320259 7.246757 5.536077 5.045456 26 C 9.122211 9.148239 2.509674 10.487166 10.513425 27 C 8.110640 7.571614 2.480083 9.410849 8.942285 28 C 10.317345 10.141867 3.778320 11.674586 11.519789 29 C 9.431081 8.739450 3.759510 10.714051 10.099492 30 C 10.461341 9.964244 4.270470 11.783216 11.337535 31 C 11.806487 11.181523 5.699103 13.113758 12.544876 32 H 2.737053 3.849669 4.306281 3.965767 4.815728 33 H 4.135068 4.487946 3.618174 5.466190 5.743632 34 H 2.891707 4.126897 4.774065 4.169123 5.121121 35 H 4.555613 3.838197 4.085092 5.574620 4.989631 36 H 3.359777 2.996229 5.340810 4.140547 3.838755 37 H 4.536612 4.625541 4.294872 5.497356 5.570177 38 H 4.016866 2.900671 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165523 8.915047 3.399936 1.084103 42 H 3.662458 4.779961 7.091245 4.347836 5.340094 43 H 7.571426 8.327545 2.219110 8.913136 9.580147 44 H 5.756529 4.869186 7.952462 6.317569 5.499394 45 H 9.245042 9.539787 2.743336 10.612900 10.879467 46 H 7.347850 6.611940 2.666417 8.602728 7.970694 47 H 11.248737 11.171925 4.654449 12.614962 12.548753 48 H 9.771319 8.822304 4.627364 10.999167 10.148674 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 5.035111 8.843286 0.000000 24 C 7.812700 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589196 7.940975 0.000000 26 C 8.862118 3.026626 11.096588 1.402549 9.064170 27 C 7.970187 3.773517 9.753595 1.402124 7.743791 28 C 9.899325 4.409308 12.200113 2.423994 9.888146 29 C 9.106590 4.955321 10.987196 2.424555 8.688551 30 C 10.014648 5.216016 12.155830 2.801069 9.721270 31 C 11.241103 6.621023 13.425777 4.229721 10.797820 32 H 4.930327 4.212155 4.836409 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642653 3.869750 34 H 2.645209 4.589941 5.111004 6.037900 4.133856 35 H 6.389544 4.861604 5.729221 4.885460 6.511147 36 H 6.128667 5.779458 4.317206 6.388272 6.558663 37 H 6.990753 4.636521 5.931937 5.352026 7.578436 38 H 3.677785 5.656146 5.121139 5.612096 3.142317 39 H 4.678443 7.270167 3.372959 7.412485 4.269615 40 H 4.999991 8.506771 2.161903 9.977056 6.282063 41 H 5.756061 9.426843 2.144175 9.832057 5.514584 42 H 1.081217 6.932725 5.129930 8.201089 3.147973 43 H 7.601871 1.080651 9.814568 2.947166 8.461407 44 H 3.133819 8.477077 6.176573 8.506062 1.081399 45 H 9.018549 2.730278 11.340666 2.164135 9.447437 46 H 7.359727 4.036574 8.847546 2.145799 7.026574 47 H 10.755722 5.070228 13.190913 3.407444 10.804847 48 H 9.430107 5.897186 11.140172 3.408207 8.785175 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805282 6.136966 8.072391 7.515528 8.387994 33 H 5.722965 4.950968 6.823939 6.188636 7.029293 34 H 7.064698 6.497763 8.284398 7.805214 8.616517 35 H 6.221861 4.672667 7.160947 5.858522 7.009845 36 H 7.681656 6.353268 8.739108 7.592291 8.704876 37 H 6.510072 5.542112 7.606043 6.792151 7.733732 38 H 6.935830 5.266464 7.790146 6.342406 7.536040 39 H 8.799233 7.013721 9.684901 8.089071 9.373512 40 H 11.144186 10.235115 12.380557 11.565742 12.578980 41 H 11.211403 9.484439 12.144835 10.563669 11.854747 42 H 9.182134 8.519745 10.299888 9.712210 10.545943 43 H 2.919663 4.319348 4.254878 5.319402 5.297118 44 H 9.628432 8.158842 10.340755 8.982179 10.048049 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346524 3.260662 0.000000 34 H 9.978127 2.602801 1.779958 0.000000 35 H 8.251248 3.058822 4.252114 4.736962 0.000000 36 H 9.983291 2.498965 4.712833 4.525494 1.776459 37 H 9.042156 2.476301 4.854052 4.871676 1.774444 38 H 8.703364 4.031756 2.589334 3.459933 3.477961 39 H 10.522052 4.307729 4.524261 4.585403 3.528864 40 H 13.936269 4.492659 6.144198 4.648946 6.446976 41 H 12.999045 5.794670 6.597300 6.122060 5.549827 42 H 11.818761 4.889799 3.589301 2.545014 6.822228 43 H 6.631454 5.145560 4.654400 5.370165 5.918747 44 H 11.027688 6.955230 4.763435 5.186011 7.107037 45 H 4.580329 6.837420 5.915368 7.075627 6.690402 46 H 4.597039 5.568312 4.474340 5.998625 3.809702 47 H 2.673509 8.950712 7.707097 9.120058 8.182332 48 H 2.674384 8.044788 6.687106 8.335596 6.072915 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978512 4.812848 0.000000 39 H 3.147057 4.691984 2.415592 0.000000 40 H 4.946931 6.145439 6.049635 4.949997 0.000000 41 H 4.506563 6.274904 4.770414 2.500501 4.298466 42 H 6.392524 7.163950 4.507653 5.346118 4.635671 43 H 6.816070 5.598818 6.649557 8.330701 9.346434 44 H 7.242012 8.324909 3.666385 4.653244 7.098183 45 H 7.995458 6.727373 7.455586 9.302919 11.180908 46 H 5.518147 4.924149 4.365733 5.997843 9.479408 47 H 9.726747 8.522591 8.816978 10.741558 13.282992 48 H 7.835588 7.201596 6.436641 8.065930 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472027 7.596045 0.000000 44 H 5.778464 4.165007 9.283893 0.000000 45 H 11.649229 9.215874 2.257406 10.094280 0.000000 46 H 8.466182 7.973147 4.789497 7.416606 4.295727 47 H 13.195578 11.109003 4.704659 11.264497 2.453955 48 H 10.508272 10.125009 6.341306 8.960061 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478789466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1626 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2723 1894. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000450 -0.000002493 -0.000001785 2 9 0.000000284 -0.000001831 -0.000000539 3 9 -0.000000410 0.000001077 0.000000271 4 8 -0.000000126 0.000001076 0.000000452 5 7 -0.000000126 -0.000000956 0.000002753 6 7 0.000000154 -0.000000156 -0.000001207 7 7 0.000000096 0.000000246 0.000003015 8 7 0.000000196 -0.000001019 0.000004364 9 7 -0.000000372 0.000001938 -0.000000579 10 6 -0.000000095 -0.000000012 0.000000202 11 6 0.000000078 -0.000000351 -0.000001240 12 6 0.000000217 -0.000001068 0.000001084 13 6 -0.000000336 0.000000290 0.000000063 14 6 -0.000000103 0.000000798 -0.000002291 15 6 0.000000275 -0.000000818 -0.000001246 16 6 0.000000287 -0.000000615 0.000000069 17 6 -0.000000152 0.000001587 0.000000720 18 6 0.000000013 -0.000001008 -0.000001442 19 6 0.000000261 -0.000000408 0.000000203 20 6 -0.000000356 0.000001897 0.000000434 21 6 0.000000187 -0.000001300 0.000003041 22 6 0.000000573 -0.000002233 -0.000001570 23 6 -0.000000150 0.000000889 0.000000240 24 6 0.000000140 -0.000000351 -0.000001161 25 6 -0.000000656 0.000000431 0.000004485 26 6 0.000000424 -0.000001041 -0.000001415 27 6 -0.000000156 0.000001030 -0.000000976 28 6 0.000000104 -0.000000486 -0.000001305 29 6 -0.000000205 0.000001562 -0.000000580 30 6 -0.000000106 0.000000856 -0.000000919 31 6 -0.000000334 0.000001420 -0.000000709 32 1 0.000000323 -0.000001047 -0.000001621 33 1 0.000000212 -0.000001153 0.000001198 34 1 0.000000330 -0.000001984 0.000000774 35 1 -0.000000235 0.000001646 -0.000001953 36 1 -0.000000118 0.000001267 -0.000002186 37 1 0.000000002 0.000000574 -0.000003251 38 1 -0.000000321 0.000001304 0.000001498 39 1 -0.000000478 0.000002341 0.000000686 40 1 0.000000194 -0.000001195 -0.000000193 41 1 -0.000000610 0.000002843 0.000000708 42 1 0.000000368 -0.000002350 0.000002885 43 1 0.000000683 -0.000003060 -0.000001801 44 1 -0.000000339 0.000000911 0.000005015 45 1 0.000000449 -0.000002091 -0.000001773 46 1 -0.000000254 0.000001505 -0.000000601 47 1 0.000000239 -0.000001032 -0.000001489 48 1 -0.000000503 0.000002569 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005015 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000056 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= -2.82D-11 DEPred=-7.57D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00091 0.00210 0.00282 0.00366 0.00543 Eigenvalues --- 0.00580 0.00984 0.01251 0.01465 0.01531 Eigenvalues --- 0.01806 0.01899 0.01973 0.02064 0.02075 Eigenvalues --- 0.02135 0.02144 0.02164 0.02176 0.02186 Eigenvalues --- 0.02189 0.02209 0.02211 0.02226 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02294 0.02471 Eigenvalues --- 0.02520 0.02549 0.02904 0.03152 0.03899 Eigenvalues --- 0.04837 0.04949 0.05512 0.05618 0.05700 Eigenvalues --- 0.05802 0.05856 0.06504 0.06671 0.06834 Eigenvalues --- 0.07424 0.08104 0.08539 0.09335 0.12398 Eigenvalues --- 0.14353 0.14763 0.15674 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16053 0.16059 0.16210 0.16854 0.17270 Eigenvalues --- 0.17635 0.18914 0.20074 0.22002 0.22287 Eigenvalues --- 0.22750 0.22973 0.23403 0.23811 0.24095 Eigenvalues --- 0.24342 0.24675 0.24903 0.24981 0.25026 Eigenvalues --- 0.25052 0.25624 0.25867 0.26585 0.27363 Eigenvalues --- 0.28116 0.28750 0.29480 0.30196 0.31349 Eigenvalues --- 0.32385 0.33017 0.33530 0.34450 0.34487 Eigenvalues --- 0.34515 0.34598 0.34795 0.35097 0.35212 Eigenvalues --- 0.35394 0.35409 0.35449 0.35531 0.35543 Eigenvalues --- 0.35574 0.35626 0.35785 0.35945 0.36052 Eigenvalues --- 0.36324 0.41230 0.41847 0.42458 0.42559 Eigenvalues --- 0.43001 0.44857 0.45103 0.45866 0.46058 Eigenvalues --- 0.46688 0.46860 0.47614 0.47670 0.47796 Eigenvalues --- 0.48520 0.48880 0.49708 0.50265 0.52647 Eigenvalues --- 0.53572 0.54030 0.56389 0.57000 0.61186 Eigenvalues --- 0.64186 0.66633 1.26824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.97028778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12068366D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.381871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706926 2.571209 2 9 0 -3.564561 -1.105285 1.741184 3 9 0 -7.000143 -1.093523 -1.430057 4 8 0 -0.861769 0.275462 -1.258445 5 7 0 -2.122287 2.034151 0.721333 6 7 0 1.547169 -1.025372 0.236495 7 7 0 -1.818814 2.733215 -0.392217 8 7 0 -3.501135 3.733181 0.724210 9 7 0 8.640324 0.951467 -1.672310 10 6 0 -1.551564 -0.214009 -0.138225 11 6 0 -0.886400 -1.566811 0.263288 12 6 0 -1.423445 0.801872 1.019772 13 6 0 -3.028293 -0.454904 -0.473741 14 6 0 -0.802947 -2.518207 -0.931480 15 6 0 0.476644 -1.387768 0.874405 16 6 0 -3.962203 -0.885162 0.468920 17 6 0 -3.505776 -0.253435 -1.770218 18 6 0 2.647597 -0.971241 1.061112 19 6 0 -5.297948 -1.106788 0.179790 20 6 0 -4.837872 -0.462849 -2.111776 21 6 0 -3.127335 2.640819 1.370060 22 6 0 2.399825 -1.308872 2.368516 23 6 0 -5.713310 -0.886417 -1.124667 24 6 0 3.942188 -0.567593 0.494665 25 6 0 -2.675493 3.740224 -0.346856 26 6 0 5.121660 -0.596235 1.253064 27 6 0 4.007522 -0.140525 -0.839238 28 6 0 6.330168 -0.206338 0.701538 29 6 0 5.211320 0.251015 -1.402083 30 6 0 6.381959 0.221165 -0.632882 31 6 0 7.627011 0.623733 -1.206321 32 1 0 -1.531047 -2.011380 1.027999 33 1 0 -0.364654 1.030352 1.166941 34 1 0 -1.837350 0.404597 1.946585 35 1 0 -0.144509 -2.104989 -1.696913 36 1 0 -1.793002 -2.678388 -1.366015 37 1 0 -0.405649 -3.485403 -0.612976 38 1 0 -1.054402 1.230703 -1.320780 39 1 0 -2.797413 0.069818 -2.524670 40 1 0 -5.986399 -1.439259 0.947437 41 1 0 -5.196570 -0.303486 -3.122330 42 1 0 -3.541961 2.262194 2.294051 43 1 0 3.082642 -1.341145 3.205490 44 1 0 -2.695514 4.502726 -1.113415 45 1 0 5.102692 -0.932177 2.284577 46 1 0 3.095799 -0.119762 -1.425628 47 1 0 7.237138 -0.233102 1.295973 48 1 0 5.251747 0.581473 -2.434597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602970 4.267238 6.291518 0.000000 5 N 5.065174 3.602264 6.180963 2.932817 0.000000 6 N 2.560107 5.329189 8.708535 3.119294 4.802151 7 N 5.923264 4.725793 6.524354 2.776119 1.349364 8 N 7.145694 4.944595 6.338848 4.780481 2.188135 9 N 9.346870 12.839056 15.775451 9.535095 11.078606 10 C 3.854559 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361547 2.389613 3.834599 12 C 3.662787 2.956697 6.379165 2.404758 1.447742 13 C 5.009924 2.369910 4.134969 2.417233 2.905932 14 C 3.915649 4.094629 6.378365 2.813352 5.019602 15 C 1.747746 4.142757 7.829398 3.017737 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459969 17 C 6.249389 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250710 9.964927 4.387513 5.647975 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353276 4.133119 4.651443 21 C 5.946724 3.789749 6.065032 4.199612 1.341273 22 C 1.711199 6.000741 10.140756 5.128641 5.859907 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628512 11.122759 5.182870 6.602901 25 C 7.064457 5.350637 6.575791 4.015615 2.087523 26 C 4.701109 8.714805 12.425158 6.547439 7.725052 27 C 4.970868 8.057653 11.064627 4.904975 6.688733 28 C 6.075238 9.989726 13.528783 7.469781 8.744379 29 C 6.288259 9.419966 12.285291 6.074837 7.840297 30 C 6.762080 10.311592 13.470136 7.270893 8.800172 31 C 8.186764 11.701649 14.729313 8.496082 10.037627 32 H 2.769123 2.337695 6.065931 3.302333 4.099991 33 H 3.271477 3.889744 7.435386 2.588336 2.072547 34 H 3.395952 2.303300 6.348268 3.352709 2.058610 35 H 4.378563 4.951431 6.934983 2.524532 5.185749 36 H 4.785597 3.907398 5.443365 3.099031 5.164637 37 H 3.825287 4.602799 7.062299 3.843017 5.932343 38 H 5.198628 4.597103 6.384810 0.976462 2.440519 39 H 6.457124 4.490757 4.496051 2.322140 3.853691 40 H 6.932519 2.570384 2.607621 5.836781 5.200678 41 H 8.350055 5.192312 2.596309 4.753918 5.448807 42 H 5.850993 3.412637 6.090061 4.873475 2.130943 43 H 2.446808 6.810663 11.100098 6.172400 6.682435 44 H 7.999607 6.352462 7.067397 4.610142 3.128699 45 H 4.432394 8.685995 12.661088 7.041747 7.965121 46 H 4.899609 7.440453 10.142794 3.980766 6.039636 47 H 6.775534 10.845995 14.521424 8.507408 9.647253 48 H 7.111891 9.899979 12.406591 6.233141 8.151475 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686760 12.684489 0.000000 10 C 3.225038 2.970196 4.486082 10.372383 0.000000 11 C 2.493216 4.448518 5.927833 10.042247 1.560042 12 C 3.574478 2.424895 3.605097 10.418691 1.545763 13 C 4.665267 3.410804 4.381635 11.814019 1.533404 14 C 3.019232 5.375892 7.007238 10.087756 2.549315 15 C 1.297799 4.884257 6.486093 8.865858 2.552794 16 C 5.516054 4.292822 4.648317 12.914400 2.574927 17 C 5.491360 3.696594 4.702691 12.206110 2.546351 18 C 1.376179 5.981973 7.749323 6.861572 4.432242 19 C 6.845836 5.213175 5.191362 14.210634 3.864399 20 C 6.826387 4.720849 5.237972 13.559321 3.841438 21 C 6.047885 2.196903 1.322915 12.271418 3.592773 22 C 2.313636 6.461969 7.933938 7.770536 4.805825 23 C 7.388276 5.367058 5.445434 14.481179 4.329588 24 C 2.452006 6.698585 8.599559 5.392198 5.541379 25 C 6.393910 1.322885 1.352374 11.729523 4.116151 26 C 3.740931 7.871618 9.663132 4.830547 6.827423 27 C 2.827277 6.511867 8.592433 4.832112 5.603593 28 C 4.874850 8.731734 10.591263 3.508915 7.926346 29 C 4.211900 7.523559 9.620472 3.510231 6.895664 30 C 5.068025 8.580268 10.575987 2.591131 7.960833 31 C 6.462643 9.712688 11.714575 1.162478 9.278410 32 H 3.327777 4.960948 6.080586 10.932836 2.142672 33 H 2.957499 2.728608 4.163990 9.442308 2.158853 34 H 4.052677 3.300425 3.916868 11.098519 2.193349 35 H 2.786648 5.283346 7.156326 9.301388 2.825795 36 H 4.056752 5.498582 6.956651 11.050970 2.763861 37 H 3.253743 6.380986 7.967312 10.131022 3.498647 38 H 3.779305 1.924603 4.053502 9.705115 1.932045 39 H 5.262971 3.549464 4.946784 11.503289 2.706995 40 H 7.578349 6.047559 5.742865 15.050570 4.727331 41 H 7.568410 5.299462 5.827954 13.969148 4.711577 42 H 6.398505 3.226009 2.151714 12.878590 4.001153 43 H 3.357428 7.319029 8.674771 7.741887 5.824666 44 H 7.098062 2.102355 2.148974 11.892225 4.950475 45 H 4.104275 8.276931 9.910911 5.632043 7.117925 46 H 2.445616 5.775885 7.936405 5.652445 4.823305 47 H 5.841741 9.677774 11.461624 3.490392 8.904975 48 H 4.841547 7.667734 9.824676 3.492912 7.224344 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485576 17 C 3.566685 3.637832 1.396221 3.624632 4.913290 18 C 3.671561 4.440611 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823002 20 C 4.740654 4.802543 2.440860 4.679553 6.165780 21 C 4.893964 2.531337 3.604568 6.108634 5.428061 22 C 3.911239 4.570749 6.186449 4.755020 2.436641 23 C 5.068375 5.084474 2.796288 5.178004 6.524046 24 C 4.936318 5.562481 7.038331 5.324950 3.581464 25 C 5.633627 3.474077 4.211848 6.558671 6.141966 26 C 6.165911 6.696830 8.332080 6.600544 4.727164 27 C 5.215393 5.817167 7.052312 5.366795 4.118165 28 C 7.356752 7.825361 9.435245 7.674165 5.974060 29 C 6.577244 7.084415 8.321740 6.637881 5.503195 30 C 7.538503 7.999552 9.435849 7.695206 6.303438 31 C 8.912710 9.321909 10.734786 9.000640 7.713839 32 H 1.094529 2.815321 2.630511 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145810 2.576949 34 H 2.761203 1.090013 2.831089 4.230370 3.117164 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235654 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219252 2.407960 2.730382 3.777447 3.744239 39 H 3.755428 3.871274 2.129542 3.635110 4.939405 40 H 5.147263 5.084136 3.426236 5.618063 6.463661 41 H 5.624586 5.710980 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912436 6.384237 5.611311 43 H 4.945783 5.447450 7.187885 5.796361 3.496764 44 H 6.481318 4.457013 5.009792 7.273816 6.979393 45 H 6.352762 6.870017 8.599362 6.909058 4.857620 46 H 4.561173 5.220437 6.206682 4.604013 3.709173 47 H 8.296812 8.726578 10.419220 8.650215 6.871336 48 H 7.040636 7.519270 8.571936 6.966110 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733845 4.287339 6.818524 4.491421 4.968086 22 C 6.653074 7.288292 1.372840 8.005440 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910809 7.791057 1.469612 9.261209 9.159365 25 C 4.869836 4.320259 7.246763 5.536077 5.045458 26 C 9.122221 9.148246 2.509674 10.487174 10.513431 27 C 8.110627 7.571600 2.480084 9.410837 8.942273 28 C 10.317354 10.141873 3.778319 11.674593 11.519794 29 C 9.431069 8.739437 3.759510 10.714041 10.099481 30 C 10.461339 9.964241 4.270470 11.783214 11.337532 31 C 11.806484 11.181519 5.699102 13.113756 12.544873 32 H 2.737053 3.849669 4.306280 3.965765 4.815728 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891707 4.126897 4.774070 4.169124 5.121122 35 H 4.555611 3.838196 4.085088 5.574617 4.989629 36 H 3.359774 2.996227 5.340807 4.140543 3.838751 37 H 4.536610 4.625539 4.294868 5.497352 5.570174 38 H 4.016866 2.900672 4.922070 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662453 4.779957 7.091254 4.347831 5.340090 43 H 7.571432 8.327547 2.219110 8.913141 9.580150 44 H 5.756528 4.869187 7.952467 6.317570 5.499396 45 H 9.245060 9.539800 2.743334 10.612914 10.879477 46 H 7.347825 6.611914 2.666417 8.602708 7.970674 47 H 11.248752 11.171936 4.654449 12.614975 12.548762 48 H 9.771299 8.822283 4.627364 10.999150 10.148656 21 22 23 24 25 21 C 0.000000 22 C 6.866329 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812706 2.537656 9.795536 0.000000 25 C 2.088218 7.656728 5.589197 7.940979 0.000000 26 C 8.862173 3.026627 11.096594 1.402549 9.064228 27 C 7.970135 3.773514 9.753584 1.402124 7.743730 28 C 9.899373 4.409307 12.200118 2.423994 9.888196 29 C 9.106542 4.955317 10.987186 2.424555 8.688493 30 C 10.014648 5.216014 12.155827 2.801069 9.721267 31 C 11.241100 6.621020 13.425774 4.229720 10.797814 32 H 4.930324 4.212156 4.836408 5.685531 6.023366 33 H 3.204258 3.815507 6.126467 4.642658 3.869750 34 H 2.645209 4.589952 5.111005 6.037904 4.133856 35 H 6.389543 4.861600 5.729218 4.885457 6.511148 36 H 6.128664 5.779455 4.317202 6.388270 6.558663 37 H 6.990751 4.636514 5.931933 5.352024 7.578436 38 H 3.677784 5.656150 5.121141 5.612096 3.142317 39 H 4.678442 7.270168 3.372959 7.412483 4.269615 40 H 4.999989 8.506775 2.161903 9.977056 6.282064 41 H 5.756060 9.426845 2.144175 9.832054 5.514586 42 H 1.081217 6.932740 5.129926 8.201096 3.147972 43 H 7.601885 1.080651 9.814572 2.947164 8.461418 44 H 3.133818 8.477087 6.176575 8.506065 1.081398 45 H 9.018646 2.730281 11.340676 2.164135 9.447536 46 H 7.359625 4.036570 8.847527 2.145799 7.026454 47 H 10.755799 5.070230 13.190922 3.407444 10.804928 48 H 9.430022 5.897182 11.140157 3.408206 8.785072 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805277 6.136971 8.072388 7.515533 8.387994 33 H 5.723010 4.950922 6.823975 6.188597 7.029291 34 H 7.064733 6.497730 8.284427 7.805185 8.616516 35 H 6.221836 4.672696 7.160927 5.858547 7.009846 36 H 7.681633 6.353292 8.739090 7.592313 8.704877 37 H 6.510034 5.542154 7.606013 6.792189 7.733735 38 H 6.935858 5.266425 7.790169 6.342371 7.536036 39 H 8.799240 7.013706 9.684907 8.089057 9.373508 40 H 11.144194 10.235105 12.380564 11.565733 12.578978 41 H 11.211407 9.484428 12.144837 10.563659 11.854743 42 H 9.182189 8.519698 10.299936 9.712166 10.545944 43 H 2.919666 4.319342 4.254878 5.319396 5.297113 44 H 9.628491 8.158777 10.340806 8.982115 10.048044 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346522 3.260661 0.000000 34 H 9.978125 2.602800 1.779958 0.000000 35 H 8.251250 3.058822 4.252116 4.736962 0.000000 36 H 9.983294 2.498965 4.712834 4.525493 1.776459 37 H 9.042161 2.476300 4.854053 4.871675 1.774444 38 H 8.703359 4.031756 2.589334 3.459932 3.477963 39 H 10.522048 4.307729 4.524261 4.585403 3.528863 40 H 13.936267 4.492658 6.144199 4.648947 6.446973 41 H 12.999040 5.794669 6.597301 6.122061 5.549824 42 H 11.818761 4.889796 3.589303 2.545015 6.822226 43 H 6.631449 5.145562 4.654410 5.370175 5.918743 44 H 11.027681 6.955229 4.763435 5.186011 7.107038 45 H 4.580330 6.837408 5.915446 7.075690 6.690356 46 H 4.597039 5.568321 4.474250 5.998561 3.809766 47 H 2.673509 8.950706 7.707153 9.120104 8.182300 48 H 2.674384 8.044796 6.687041 8.335546 6.072959 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147056 4.691983 2.415594 0.000000 40 H 4.946927 6.145435 6.049636 4.949997 0.000000 41 H 4.506560 6.274900 4.770416 2.500501 4.298466 42 H 6.392519 7.163947 4.507652 5.346114 4.635666 43 H 6.816068 5.598813 6.649561 8.330703 9.346440 44 H 7.242012 8.324909 3.666385 4.653245 7.098184 45 H 7.995416 6.727302 7.455633 9.302931 11.180922 46 H 5.518196 4.924233 4.365652 5.997815 9.479389 47 H 9.726717 8.522543 8.817016 10.741569 13.283005 48 H 7.835626 7.201660 6.436583 8.065908 11.908712 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472029 7.596061 0.000000 44 H 5.778467 4.165007 9.283903 0.000000 45 H 11.649236 9.215971 2.257418 10.094382 0.000000 46 H 8.466164 7.973054 4.789489 7.416480 4.295726 47 H 13.195584 11.109079 4.704662 11.264582 2.453957 48 H 10.508256 10.124931 6.341298 8.959949 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479253736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2516 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000493 -0.000002566 -0.000001801 2 9 0.000000365 -0.000001888 -0.000000189 3 9 -0.000000138 0.000001123 0.000000340 4 8 -0.000000246 0.000001077 0.000000456 5 7 0.000000027 -0.000000744 0.000002394 6 7 0.000000051 -0.000000185 -0.000001165 7 7 -0.000000266 0.000000345 0.000003022 8 7 -0.000000112 -0.000000875 0.000004376 9 7 -0.000000376 0.000001937 -0.000000574 10 6 0.000000131 0.000000027 0.000000231 11 6 0.000000087 -0.000000206 -0.000001249 12 6 0.000000232 -0.000001113 0.000001131 13 6 0.000000036 0.000000367 0.000000079 14 6 -0.000000050 0.000000828 -0.000002267 15 6 0.000000268 -0.000000882 -0.000001351 16 6 -0.000000042 -0.000000673 0.000000054 17 6 -0.000000446 0.000001597 0.000000329 18 6 0.000000259 -0.000001020 -0.000001378 19 6 -0.000000056 -0.000000399 -0.000000147 20 6 -0.000000476 0.000001830 0.000000634 21 6 0.000000174 -0.000001492 0.000003358 22 6 0.000000488 -0.000002216 -0.000001602 23 6 -0.000000059 0.000000908 0.000000277 24 6 0.000000166 -0.000000338 -0.000001177 25 6 0.000000004 0.000000151 0.000004302 26 6 0.000000260 -0.000001036 -0.000001467 27 6 -0.000000162 0.000000965 -0.000000865 28 6 0.000000031 -0.000000488 -0.000001197 29 6 -0.000000284 0.000001498 -0.000000630 30 6 -0.000000069 0.000000889 -0.000000964 31 6 -0.000000246 0.000001449 -0.000000759 32 1 0.000000302 -0.000001080 -0.000001583 33 1 0.000000171 -0.000001177 0.000001188 34 1 0.000000320 -0.000002024 0.000000857 35 1 -0.000000238 0.000001645 -0.000001950 36 1 -0.000000165 0.000001256 -0.000002195 37 1 0.000000009 0.000000576 -0.000003262 38 1 -0.000000311 0.000001306 0.000001490 39 1 -0.000000436 0.000002359 0.000000690 40 1 0.000000272 -0.000001177 -0.000000190 41 1 -0.000000551 0.000002847 0.000000784 42 1 0.000000300 -0.000002381 0.000002993 43 1 0.000000661 -0.000003006 -0.000001811 44 1 -0.000000398 0.000000990 0.000005000 45 1 0.000000466 -0.000002042 -0.000001771 46 1 -0.000000235 0.000001479 -0.000000620 47 1 0.000000274 -0.000001000 -0.000001457 48 1 -0.000000488 0.000002559 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001363 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 0.000000050 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= 2.77D-11 DEPred=-1.38D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00091 0.00184 0.00289 0.00365 0.00545 Eigenvalues --- 0.00573 0.00986 0.01248 0.01497 0.01528 Eigenvalues --- 0.01808 0.01910 0.01979 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02186 Eigenvalues --- 0.02192 0.02209 0.02211 0.02233 0.02240 Eigenvalues --- 0.02252 0.02270 0.02279 0.02295 0.02474 Eigenvalues --- 0.02521 0.02548 0.02902 0.03140 0.03903 Eigenvalues --- 0.04862 0.04961 0.05520 0.05620 0.05700 Eigenvalues --- 0.05799 0.05847 0.06519 0.06662 0.06842 Eigenvalues --- 0.07458 0.08132 0.08555 0.09348 0.12478 Eigenvalues --- 0.14630 0.14851 0.15668 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16053 0.16064 0.16212 0.16851 0.17312 Eigenvalues --- 0.17677 0.18942 0.19974 0.22000 0.22296 Eigenvalues --- 0.22753 0.23022 0.23400 0.23858 0.24103 Eigenvalues --- 0.24378 0.24684 0.24892 0.24967 0.25025 Eigenvalues --- 0.25063 0.25640 0.25868 0.26536 0.27366 Eigenvalues --- 0.28163 0.28792 0.29505 0.30387 0.31383 Eigenvalues --- 0.32427 0.33024 0.33554 0.34451 0.34501 Eigenvalues --- 0.34517 0.34593 0.34795 0.35116 0.35273 Eigenvalues --- 0.35404 0.35410 0.35463 0.35525 0.35544 Eigenvalues --- 0.35577 0.35626 0.35792 0.35953 0.36064 Eigenvalues --- 0.36320 0.41254 0.41886 0.42505 0.42868 Eigenvalues --- 0.43020 0.44849 0.45173 0.45922 0.46124 Eigenvalues --- 0.46702 0.46897 0.47609 0.47669 0.47818 Eigenvalues --- 0.48570 0.48899 0.49657 0.50239 0.52547 Eigenvalues --- 0.53505 0.54173 0.56391 0.57046 0.61249 Eigenvalues --- 0.64135 0.66592 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.37927840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35868 0.64132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.442981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706916 2.571206 2 9 0 -3.564564 -1.105303 1.741176 3 9 0 -7.000140 -1.093521 -1.430072 4 8 0 -0.861770 0.275475 -1.258437 5 7 0 -2.122296 2.034147 0.721351 6 7 0 1.547171 -1.025371 0.236491 7 7 0 -1.818822 2.733221 -0.392194 8 7 0 -3.501147 3.733176 0.724237 9 7 0 8.640333 0.951435 -1.672321 10 6 0 -1.551565 -0.214005 -0.138222 11 6 0 -0.886397 -1.566808 0.263283 12 6 0 -1.423452 0.801868 1.019782 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802943 -2.518196 -0.931491 15 6 0 0.476646 -1.387764 0.874400 16 6 0 -3.962204 -0.885169 0.468912 17 6 0 -3.505775 -0.253422 -1.770219 18 6 0 2.647599 -0.971236 1.061110 19 6 0 -5.297948 -1.106796 0.179778 20 6 0 -4.837869 -0.462836 -2.111782 21 6 0 -3.127346 2.640809 1.370080 22 6 0 2.399824 -1.308861 2.368515 23 6 0 -5.713308 -0.886415 -1.124677 24 6 0 3.942191 -0.567592 0.494662 25 6 0 -2.675502 3.740228 -0.346827 26 6 0 5.121653 -0.596179 1.253079 27 6 0 4.007536 -0.140584 -0.839260 28 6 0 6.330162 -0.206291 0.701550 29 6 0 5.211336 0.250946 -1.402108 30 6 0 6.381966 0.221150 -0.632890 31 6 0 7.627019 0.623709 -1.206331 32 1 0 -1.531042 -2.011383 1.027992 33 1 0 -0.364662 1.030350 1.166957 34 1 0 -1.837359 0.404585 1.946592 35 1 0 -0.144507 -2.104972 -1.696922 36 1 0 -1.792998 -2.678378 -1.366026 37 1 0 -0.405641 -3.485392 -0.612994 38 1 0 -1.054405 1.230716 -1.320766 39 1 0 -2.797411 0.069839 -2.524667 40 1 0 -5.986399 -1.439275 0.947421 41 1 0 -5.196566 -0.303465 -3.122334 42 1 0 -3.541974 2.262177 2.294067 43 1 0 3.082640 -1.341134 3.205489 44 1 0 -2.695522 4.502737 -1.113379 45 1 0 5.102676 -0.932070 2.284608 46 1 0 3.095821 -0.119862 -1.425664 47 1 0 7.237125 -0.233013 1.295999 48 1 0 5.251771 0.581357 -2.434636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065162 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119296 4.802159 7 N 5.923251 4.725796 6.524354 2.776120 1.349364 8 N 7.145682 4.944600 6.338849 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535103 11.078634 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378364 2.813353 5.019603 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964929 4.387511 5.647979 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789753 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128635 5.859900 23 C 7.488705 3.588611 1.338692 4.990522 4.983259 24 C 3.976586 7.628519 11.122760 5.182871 6.602911 25 C 7.064444 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547430 7.725034 27 C 4.970869 8.057669 11.064632 4.904993 6.688783 28 C 6.075239 9.989727 13.528782 7.469775 8.744370 29 C 6.288260 9.419982 12.285297 6.074854 7.840347 30 C 6.762081 10.311601 13.470138 7.270898 8.800193 31 C 8.186765 11.701659 14.729315 8.496089 10.037652 32 H 2.769123 2.337696 6.065936 3.302333 4.099991 33 H 3.271462 3.889745 7.435385 2.588337 2.072547 34 H 3.395944 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951429 6.934979 2.524532 5.185750 36 H 4.785601 3.907393 5.443363 3.099034 5.164637 37 H 3.825296 4.602797 7.062300 3.843017 5.932344 38 H 5.198618 4.597105 6.384809 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850983 3.412642 6.090061 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172393 6.682427 44 H 7.999594 6.352466 7.067399 4.610144 3.128699 45 H 4.432395 8.685988 12.661085 7.041730 7.965077 46 H 4.899610 7.440477 10.142803 3.980801 6.039717 47 H 6.775534 10.845992 14.521420 8.507397 9.647228 48 H 7.111892 9.900000 12.406599 6.233169 8.151548 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686787 12.684523 0.000000 10 C 3.225042 2.970197 4.486083 10.372392 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605098 10.418713 1.545763 13 C 4.665269 3.410805 4.381637 11.814026 1.533405 14 C 3.019229 5.375894 7.007239 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648320 12.914408 2.574927 17 C 5.491362 3.696593 4.702691 12.206114 2.546351 18 C 1.376179 5.981974 7.749326 6.861572 4.432243 19 C 6.845839 5.213176 5.191365 14.210640 3.864400 20 C 6.826388 4.720848 5.237972 13.559323 3.841438 21 C 6.047894 2.196903 1.322915 12.271450 3.592774 22 C 2.313636 6.461959 7.933930 7.770537 4.805821 23 C 7.388278 5.367058 5.445435 14.481182 4.329588 24 C 2.452006 6.698593 8.599569 5.392198 5.541383 25 C 6.393917 1.322884 1.352374 11.729554 4.116153 26 C 3.740932 7.871596 9.663109 4.830547 6.827417 27 C 2.827275 6.511918 8.592489 4.832112 5.603611 28 C 4.874851 8.731721 10.591249 3.508915 7.926342 29 C 4.211899 7.523612 9.620531 3.510231 6.895681 30 C 5.068025 8.580289 10.576012 2.591131 7.960840 31 C 6.462643 9.712713 11.714605 1.162478 9.278418 32 H 3.327776 4.960949 6.080587 10.932834 2.142672 33 H 2.957509 2.728608 4.163989 9.442334 2.158854 34 H 4.052686 3.300425 3.916868 11.098541 2.193349 35 H 2.786647 5.283347 7.156327 9.301379 2.825795 36 H 4.056750 5.498584 6.956652 11.050962 2.763861 37 H 3.253737 6.380986 7.967313 10.131005 3.498647 38 H 3.779309 1.924604 4.053503 9.705130 1.932045 39 H 5.262972 3.549462 4.946783 11.503291 2.706995 40 H 7.578352 6.047560 5.742869 15.050576 4.727331 41 H 7.568411 5.299460 5.827952 13.969148 4.711577 42 H 6.398515 3.226009 2.151713 12.878622 4.001154 43 H 3.357428 7.319018 8.674761 7.741890 5.824662 44 H 7.098068 2.102355 2.148974 11.892257 4.950477 45 H 4.104279 8.276882 9.910855 5.632042 7.117911 46 H 2.445612 5.775973 7.936496 5.652445 4.823336 47 H 5.841743 9.677743 11.461590 3.490392 8.904966 48 H 4.841545 7.667815 9.824766 3.492912 7.224369 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840665 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604569 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562490 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165913 6.696818 8.332076 6.600555 4.727165 27 C 5.215391 5.817207 7.052325 5.366773 4.118164 28 C 7.356753 7.825356 9.435242 7.674172 5.974061 29 C 6.577242 7.084453 8.321752 6.637860 5.503194 30 C 7.538503 7.999569 9.435854 7.695199 6.303438 31 C 8.912710 9.321929 10.734792 9.000632 7.713839 32 H 1.094529 2.815320 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163321 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912437 6.384238 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352767 6.869984 8.599352 6.909083 4.857623 46 H 4.561168 5.220500 6.206704 4.603974 3.709171 47 H 8.296814 8.726561 10.419214 8.650229 6.871337 48 H 7.040632 7.519325 8.571954 6.966078 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287338 6.818528 4.491423 4.968084 22 C 6.653074 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791057 1.469612 9.261213 9.159365 25 C 4.869839 4.320260 7.246764 5.536080 5.045458 26 C 9.122219 9.148241 2.509674 10.487173 10.513427 27 C 8.110640 7.571609 2.480084 9.410848 8.942279 28 C 10.317354 10.141870 3.778319 11.674592 11.519791 29 C 9.431082 8.739446 3.759510 10.714051 10.099488 30 C 10.461346 9.964243 4.270470 11.783220 11.337533 31 C 11.806492 11.181522 5.699102 13.113762 12.544874 32 H 2.737055 3.849672 4.306280 3.965769 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891707 4.126896 4.774077 4.169123 5.121120 35 H 4.555608 3.838193 4.085089 5.574613 4.989626 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536609 4.625541 4.294867 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662455 4.779956 7.091259 4.347833 5.340089 43 H 7.571432 8.327545 2.219110 8.913142 9.580149 44 H 5.756532 4.869188 7.952466 6.317574 5.499397 45 H 9.245053 9.539791 2.743335 10.612909 10.879470 46 H 7.347845 6.611930 2.666417 8.602723 7.970686 47 H 11.248748 11.171929 4.654449 12.614971 12.548756 48 H 9.771317 8.822297 4.627364 10.999164 10.148666 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812717 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940987 0.000000 26 C 8.862154 3.026626 11.096591 1.402549 9.064202 27 C 7.970187 3.773516 9.753591 1.402124 7.743785 28 C 9.899363 4.409307 12.200117 2.423994 9.888180 29 C 9.106596 4.955319 10.987193 2.424555 8.688551 30 C 10.014672 5.216015 12.155830 2.801069 9.721290 31 C 11.241129 6.621021 13.425777 4.229721 10.797842 32 H 4.930325 4.212155 4.836412 5.685530 6.023367 33 H 3.204257 3.815499 6.126466 4.642669 3.869750 34 H 2.645209 4.589950 5.111003 6.037916 4.133856 35 H 6.389544 4.861604 5.729214 4.885456 6.511149 36 H 6.128664 5.779457 4.317200 6.388268 6.558666 37 H 6.990752 4.636520 5.931934 5.352018 7.578438 38 H 3.677785 5.656142 5.121140 5.612099 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269614 40 H 4.999991 8.506777 2.161903 9.977060 6.282067 41 H 5.756058 9.426843 2.144175 9.832054 5.514586 42 H 1.081217 6.932736 5.129926 8.201108 3.147972 43 H 7.601877 1.080651 9.814572 2.947165 8.461406 44 H 3.133818 8.477076 6.176577 8.506072 1.081398 45 H 9.018597 2.730279 11.340672 2.164135 9.447481 46 H 7.359708 4.036573 8.847539 2.145799 7.026547 47 H 10.755771 5.070228 13.190918 3.407444 10.804893 48 H 9.430102 5.897185 11.140167 3.408207 8.785163 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515529 8.387993 33 H 5.722994 4.950970 6.823969 6.188644 7.029313 34 H 7.064725 6.497767 8.284425 7.805222 8.616535 35 H 6.221849 4.672673 7.160936 5.858526 7.009840 36 H 7.681644 6.353273 8.739096 7.592294 8.704871 37 H 6.510050 5.542118 7.606022 6.792154 7.733722 38 H 6.935843 5.266457 7.790159 6.342403 7.536047 39 H 8.799234 7.013714 9.684901 8.089065 9.373509 40 H 11.144194 10.235115 12.380565 11.565743 12.578984 41 H 11.211403 9.484432 12.144834 10.563662 11.854743 42 H 9.182173 8.519748 10.299928 9.712219 10.545969 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628463 8.158834 10.340788 8.982176 10.048067 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346546 3.260659 0.000000 34 H 9.978146 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252119 4.736963 0.000000 36 H 9.983286 2.498965 4.712835 4.525491 1.776459 37 H 9.042145 2.476301 4.854053 4.871676 1.774444 38 H 8.703372 4.031756 2.589335 3.459933 3.477962 39 H 10.522050 4.307733 4.524261 4.585402 3.528861 40 H 13.936274 4.492661 6.144198 4.648946 6.446969 41 H 12.999040 5.794674 6.597300 6.122059 5.549822 42 H 11.818790 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145561 4.654400 5.370173 5.918747 44 H 11.027709 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915406 7.075662 6.690383 46 H 4.597039 5.568316 4.474328 5.998618 3.809720 47 H 2.673509 8.950709 7.707133 9.120091 8.182316 48 H 2.674384 8.044791 6.687106 8.335597 6.072924 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147062 4.691986 2.415592 0.000000 40 H 4.946922 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770414 2.500501 4.298466 42 H 6.392519 7.163948 4.507652 5.346113 4.635668 43 H 6.816071 5.598818 6.649552 8.330699 9.346442 44 H 7.242016 8.324911 3.666387 4.653245 7.098188 45 H 7.995439 6.727341 7.455603 9.302921 11.180918 46 H 5.518162 4.924171 4.365712 5.997831 9.479404 47 H 9.726731 8.522564 8.816997 10.741560 13.283003 48 H 7.835597 7.201607 6.436632 8.065922 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596055 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649230 9.215926 2.257410 10.094323 0.000000 46 H 8.466172 7.973132 4.789494 7.416576 4.295727 47 H 13.195578 11.109054 4.704660 11.264542 2.453956 48 H 10.508263 10.125006 6.341303 8.960045 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474709787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1464 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000538 -0.000002493 -0.000001775 2 9 0.000000369 -0.000001837 -0.000000412 3 9 -0.000000240 0.000001116 0.000000331 4 8 -0.000000265 0.000001217 0.000000496 5 7 0.000000044 -0.000000845 0.000002487 6 7 0.000000199 -0.000000171 -0.000001241 7 7 -0.000000126 0.000000265 0.000003081 8 7 0.000000040 -0.000000835 0.000004341 9 7 -0.000000274 0.000001971 -0.000000631 10 6 -0.000000027 0.000000046 0.000000162 11 6 0.000000066 -0.000000268 -0.000001270 12 6 0.000000125 -0.000001005 0.000001145 13 6 -0.000000116 0.000000342 0.000000178 14 6 -0.000000064 0.000000848 -0.000002233 15 6 0.000000160 -0.000000934 -0.000001291 16 6 0.000000139 -0.000000665 0.000000038 17 6 -0.000000274 0.000001579 0.000000551 18 6 0.000000185 -0.000000949 -0.000001364 19 6 0.000000151 -0.000000388 0.000000051 20 6 -0.000000388 0.000001866 0.000000525 21 6 0.000000191 -0.000001531 0.000003301 22 6 0.000000541 -0.000002263 -0.000001645 23 6 -0.000000191 0.000000868 0.000000216 24 6 0.000000092 -0.000000352 -0.000001233 25 6 -0.000000295 0.000000259 0.000004276 26 6 0.000000272 -0.000001067 -0.000001443 27 6 -0.000000151 0.000000955 -0.000000785 28 6 0.000000195 -0.000000452 -0.000001352 29 6 -0.000000229 0.000001560 -0.000000617 30 6 -0.000000101 0.000000845 -0.000000896 31 6 -0.000000397 0.000001410 -0.000000651 32 1 0.000000250 -0.000001087 -0.000001611 33 1 0.000000160 -0.000001174 0.000001163 34 1 0.000000353 -0.000002018 0.000000831 35 1 -0.000000233 0.000001647 -0.000001947 36 1 -0.000000157 0.000001258 -0.000002203 37 1 0.000000016 0.000000570 -0.000003243 38 1 -0.000000265 0.000001222 0.000001488 39 1 -0.000000479 0.000002341 0.000000677 40 1 0.000000209 -0.000001177 -0.000000224 41 1 -0.000000578 0.000002842 0.000000763 42 1 0.000000329 -0.000002421 0.000002987 43 1 0.000000641 -0.000003037 -0.000001809 44 1 -0.000000357 0.000000955 0.000004985 45 1 0.000000453 -0.000002064 -0.000001788 46 1 -0.000000265 0.000001500 -0.000000593 47 1 0.000000234 -0.000001014 -0.000001511 48 1 -0.000000480 0.000002568 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001363 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 0.000000023 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= 2.09D-11 DEPred=-2.44D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00222 0.00289 0.00365 0.00532 Eigenvalues --- 0.00567 0.00984 0.01244 0.01473 0.01531 Eigenvalues --- 0.01806 0.01900 0.01964 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02164 0.02175 0.02185 Eigenvalues --- 0.02190 0.02208 0.02211 0.02227 0.02240 Eigenvalues --- 0.02253 0.02269 0.02278 0.02295 0.02469 Eigenvalues --- 0.02519 0.02551 0.02900 0.03171 0.03887 Eigenvalues --- 0.04825 0.04945 0.05514 0.05614 0.05701 Eigenvalues --- 0.05790 0.05837 0.06468 0.06654 0.06821 Eigenvalues --- 0.07407 0.08061 0.08540 0.09330 0.12366 Eigenvalues --- 0.14270 0.14583 0.15706 0.15962 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16058 0.16075 0.16195 0.16854 0.17332 Eigenvalues --- 0.17631 0.18900 0.20029 0.21986 0.22326 Eigenvalues --- 0.22711 0.23025 0.23401 0.23792 0.24136 Eigenvalues --- 0.24395 0.24673 0.24905 0.25000 0.25029 Eigenvalues --- 0.25069 0.25646 0.25864 0.26534 0.27340 Eigenvalues --- 0.28121 0.28747 0.29501 0.30333 0.31337 Eigenvalues --- 0.32440 0.32965 0.33735 0.34449 0.34506 Eigenvalues --- 0.34510 0.34594 0.34802 0.35068 0.35169 Eigenvalues --- 0.35392 0.35409 0.35449 0.35525 0.35544 Eigenvalues --- 0.35578 0.35626 0.35792 0.35945 0.36043 Eigenvalues --- 0.36387 0.41224 0.41857 0.42471 0.42724 Eigenvalues --- 0.42982 0.44834 0.45105 0.45924 0.46124 Eigenvalues --- 0.46694 0.46851 0.47617 0.47670 0.47786 Eigenvalues --- 0.48534 0.48909 0.49671 0.50284 0.52539 Eigenvalues --- 0.53550 0.54088 0.56355 0.56994 0.61120 Eigenvalues --- 0.64226 0.66684 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.47344458D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77444 0.22556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 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-0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 -0.00000 0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 -0.00000 0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.965956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706923 2.571205 2 9 0 -3.564563 -1.105298 1.741178 3 9 0 -7.000142 -1.093519 -1.430066 4 8 0 -0.861770 0.275470 -1.258441 5 7 0 -2.122292 2.034147 0.721345 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818819 2.733218 -0.392202 8 7 0 -3.501139 3.733179 0.724230 9 7 0 8.640329 0.951449 -1.672316 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886399 -1.566810 0.263283 12 6 0 -1.423449 0.801868 1.019779 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802945 -2.518200 -0.931489 15 6 0 0.476645 -1.387768 0.874401 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505776 -0.253426 -1.770219 18 6 0 2.647598 -0.971239 1.061110 19 6 0 -5.297949 -1.106793 0.179783 20 6 0 -4.837871 -0.462838 -2.111779 21 6 0 -3.127339 2.640813 1.370075 22 6 0 2.399824 -1.308867 2.368514 23 6 0 -5.713310 -0.886414 -1.124673 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675497 3.740227 -0.346835 26 6 0 5.121654 -0.596191 1.253076 27 6 0 4.007532 -0.140570 -0.839254 28 6 0 6.330162 -0.206300 0.701548 29 6 0 5.211331 0.250964 -1.402101 30 6 0 6.381963 0.221156 -0.632887 31 6 0 7.627016 0.623719 -1.206327 32 1 0 -1.531044 -2.011383 1.027993 33 1 0 -0.364658 1.030349 1.166951 34 1 0 -1.837356 0.404587 1.946589 35 1 0 -0.144508 -2.104978 -1.696921 36 1 0 -1.793000 -2.678381 -1.366024 37 1 0 -0.405645 -3.485397 -0.612990 38 1 0 -1.054404 1.230711 -1.320771 39 1 0 -2.797412 0.069833 -2.524668 40 1 0 -5.986399 -1.439269 0.947427 41 1 0 -5.196568 -0.303469 -3.122332 42 1 0 -3.541966 2.262184 2.294064 43 1 0 3.082640 -1.341140 3.205489 44 1 0 -2.695517 4.502733 -1.113390 45 1 0 5.102679 -0.932094 2.284602 46 1 0 3.095815 -0.119839 -1.425655 47 1 0 7.237126 -0.233030 1.295995 48 1 0 5.251764 0.581387 -2.434626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065166 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802156 7 N 5.923255 4.725795 6.524353 2.776119 1.349364 8 N 7.145686 4.944600 6.338851 4.780482 2.188135 9 N 9.346870 12.839063 15.775453 9.535100 11.078622 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905932 14 C 3.915652 4.094627 6.378365 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946716 3.789753 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128637 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182871 6.602906 25 C 7.064448 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547432 7.725035 27 C 4.970869 8.057664 11.064631 4.904988 6.688767 28 C 6.075239 9.989725 13.528782 7.469775 8.744368 29 C 6.288260 9.419977 12.285296 6.074849 7.840331 30 C 6.762081 10.311597 13.470137 7.270896 8.800183 31 C 8.186765 11.701654 14.729315 8.496086 10.037641 32 H 2.769123 2.337696 6.065934 3.302333 4.099991 33 H 3.271467 3.889744 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951430 6.934982 2.524532 5.185750 36 H 4.785599 3.907395 5.443365 3.099032 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932343 38 H 5.198622 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850986 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172395 6.682428 44 H 7.999598 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685988 12.661085 7.041733 7.965084 46 H 4.899610 7.440470 10.142801 3.980792 6.039694 47 H 6.775534 10.845991 14.521421 8.507399 9.647229 48 H 7.111892 9.899993 12.406597 6.233161 8.151526 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686775 12.684506 0.000000 10 C 3.225040 2.970196 4.486083 10.372388 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574483 2.424895 3.605097 10.418704 1.545763 13 C 4.665269 3.410804 4.381638 11.814023 1.533405 14 C 3.019231 5.375892 7.007239 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648321 12.914405 2.574927 17 C 5.491362 3.696592 4.702692 12.206112 2.546351 18 C 1.376179 5.981972 7.749322 6.861572 4.432242 19 C 6.845838 5.213175 5.191366 14.210637 3.864400 20 C 6.826388 4.720847 5.237973 13.559322 3.841438 21 C 6.047890 2.196903 1.322916 12.271435 3.592774 22 C 2.313636 6.461961 7.933931 7.770537 4.805822 23 C 7.388277 5.367057 5.445436 14.481181 4.329588 24 C 2.452006 6.698588 8.599562 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729539 4.116152 26 C 3.740932 7.871598 9.663109 4.830547 6.827417 27 C 2.827275 6.511903 8.592471 4.832112 5.603606 28 C 4.874851 8.731720 10.591246 3.508915 7.926342 29 C 4.211899 7.523595 9.620511 3.510231 6.895676 30 C 5.068025 8.580280 10.576000 2.591131 7.960837 31 C 6.462643 9.712702 11.714590 1.162478 9.278414 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957505 2.728608 4.163989 9.442323 2.158854 34 H 4.052683 3.300425 3.916868 11.098532 2.193349 35 H 2.786648 5.283346 7.156327 9.301383 2.825795 36 H 4.056751 5.498582 6.956652 11.050965 2.763861 37 H 3.253740 6.380985 7.967313 10.131013 3.498647 38 H 3.779307 1.924603 4.053503 9.705123 1.932045 39 H 5.262972 3.549461 4.946784 11.503290 2.706995 40 H 7.578351 6.047560 5.742870 15.050574 4.727331 41 H 7.568411 5.299459 5.827954 13.969148 4.711577 42 H 6.398511 3.226009 2.151714 12.878607 4.001155 43 H 3.357428 7.319021 8.674762 7.741889 5.824663 44 H 7.098065 2.102355 2.148974 11.892242 4.950476 45 H 4.104278 8.276890 9.910864 5.632042 7.117913 46 H 2.445613 5.775949 7.936470 5.652445 4.823328 47 H 5.841743 9.677746 11.461591 3.490392 8.904967 48 H 4.841545 7.667791 9.824738 3.492912 7.224362 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562486 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696818 8.332076 6.600554 4.727165 27 C 5.215391 5.817195 7.052322 5.366780 4.118164 28 C 7.356753 7.825354 9.435242 7.674172 5.974061 29 C 6.577242 7.084441 8.321749 6.637866 5.503195 30 C 7.538503 7.999562 9.435852 7.695203 6.303438 31 C 8.912710 9.321921 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624587 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447445 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979393 45 H 6.352766 6.869989 8.599354 6.909079 4.857622 46 H 4.561169 5.220483 6.206698 4.603984 3.709171 47 H 8.296814 8.726562 10.419215 8.650228 6.871337 48 H 7.040633 7.519309 8.571949 6.966087 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818524 4.491424 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159365 25 C 4.869839 4.320260 7.246762 5.536080 5.045458 26 C 9.122219 9.148242 2.509674 10.487172 10.513428 27 C 8.110636 7.571607 2.480084 9.410845 8.942278 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431078 8.739444 3.759510 10.714048 10.099486 30 C 10.461343 9.964243 4.270470 11.783217 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126896 4.774074 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996228 5.340808 4.140540 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091255 4.347835 5.340091 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756531 4.869188 7.952464 6.317573 5.499396 45 H 9.245053 9.539793 2.743335 10.612909 10.879472 46 H 7.347840 6.611927 2.666417 8.602719 7.970683 47 H 11.248748 11.171931 4.654449 12.614971 12.548757 48 H 9.771312 8.822293 4.627364 10.999160 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812710 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589199 7.940982 0.000000 26 C 8.862154 3.026626 11.096592 1.402549 9.064204 27 C 7.970171 3.773516 9.753590 1.402124 7.743768 28 C 9.899359 4.409307 12.200117 2.423994 9.888178 29 C 9.106578 4.955319 10.987191 2.424555 8.688532 30 C 10.014660 5.216015 12.155829 2.801069 9.721279 31 C 11.241115 6.621021 13.425776 4.229721 10.797829 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815501 6.126466 4.642663 3.869750 34 H 2.645209 4.589950 5.111003 6.037911 4.133856 35 H 6.389544 4.861603 5.729216 4.885457 6.511149 36 H 6.128665 5.779457 4.317201 6.388269 6.558665 37 H 6.990752 4.636519 5.931934 5.352022 7.578437 38 H 3.677785 5.656144 5.121140 5.612097 3.142318 39 H 4.678441 7.270166 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977058 6.282067 41 H 5.756060 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932735 5.129928 8.201101 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477078 6.176577 8.506067 1.081398 45 H 9.018604 2.730279 11.340672 2.164135 9.447490 46 H 7.359685 4.036572 8.847537 2.145799 7.026521 47 H 10.755771 5.070229 13.190919 3.407444 10.804895 48 H 9.430078 5.897184 11.140164 3.408207 8.785136 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452103 1.428652 32 H 6.805279 6.136969 8.072389 7.515530 8.387994 33 H 5.722995 4.950956 6.823967 6.188629 7.029304 34 H 7.064724 6.497756 8.284423 7.805210 8.616527 35 H 6.221847 4.672679 7.160935 5.858532 7.009843 36 H 7.681643 6.353278 8.739096 7.592300 8.704874 37 H 6.510049 5.542129 7.606023 6.792165 7.733728 38 H 6.935845 5.266447 7.790159 6.342393 7.536042 39 H 8.799236 7.013712 9.684903 8.089063 9.373509 40 H 11.144193 10.235112 12.380564 11.565740 12.578982 41 H 11.211404 9.484432 12.144835 10.563662 11.854744 42 H 9.182172 8.519732 10.299924 9.712201 10.545957 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628465 8.158816 10.340787 8.982156 10.048055 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346536 3.260659 0.000000 34 H 9.978138 2.602799 1.779958 0.000000 35 H 8.251246 3.058822 4.252118 4.736963 0.000000 36 H 9.983289 2.498965 4.712834 4.525491 1.776459 37 H 9.042153 2.476301 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589335 3.459933 3.477962 39 H 10.522049 4.307731 4.524261 4.585402 3.528863 40 H 13.936271 4.492660 6.144198 4.648945 6.446971 41 H 12.999041 5.794673 6.597300 6.122059 5.549824 42 H 11.818776 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654402 5.370172 5.918746 44 H 11.027695 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837413 5.915412 7.075666 6.690378 46 H 4.597039 5.568317 4.474306 5.998602 3.809732 47 H 2.673509 8.950708 7.707134 9.120091 8.182314 48 H 2.674384 8.044792 6.687087 8.335582 6.072934 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691985 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346115 4.635671 43 H 6.816070 5.598817 6.649554 8.330700 9.346440 44 H 7.242014 8.324910 3.666386 4.653245 7.098187 45 H 7.995435 6.727334 7.455609 9.302923 11.180918 46 H 5.518170 4.924188 4.365696 5.997828 9.479400 47 H 9.726730 8.522562 8.816999 10.741562 13.283002 48 H 7.835605 7.201622 6.436618 8.065919 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472028 7.596055 0.000000 44 H 5.778467 4.165007 9.283892 0.000000 45 H 11.649231 9.215931 2.257412 10.094333 0.000000 46 H 8.466171 7.973110 4.789493 7.416549 4.295727 47 H 13.195580 11.109054 4.704660 11.264546 2.453956 48 H 10.508262 10.124983 6.341301 8.960016 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476572735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2253 2124. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000528 -0.000002498 -0.000001691 2 9 0.000000306 -0.000001839 -0.000000513 3 9 -0.000000351 0.000001093 0.000000289 4 8 -0.000000240 0.000001209 0.000000519 5 7 0.000000100 -0.000000901 0.000002499 6 7 0.000000225 -0.000000176 -0.000001193 7 7 -0.000000143 0.000000181 0.000003253 8 7 0.000000060 -0.000000795 0.000004267 9 7 -0.000000371 0.000001932 -0.000000586 10 6 -0.000000109 0.000000056 0.000000166 11 6 0.000000070 -0.000000317 -0.000001282 12 6 0.000000122 -0.000000969 0.000001124 13 6 -0.000000245 0.000000287 0.000000165 14 6 -0.000000091 0.000000840 -0.000002247 15 6 0.000000186 -0.000000872 -0.000001331 16 6 0.000000322 -0.000000604 0.000000045 17 6 -0.000000182 0.000001578 0.000000666 18 6 0.000000206 -0.000000947 -0.000001360 19 6 0.000000187 -0.000000413 0.000000129 20 6 -0.000000309 0.000001906 0.000000437 21 6 0.000000262 -0.000001527 0.000003141 22 6 0.000000528 -0.000002237 -0.000001730 23 6 -0.000000202 0.000000861 0.000000269 24 6 0.000000029 -0.000000363 -0.000001220 25 6 -0.000000425 0.000000357 0.000004346 26 6 0.000000220 -0.000001043 -0.000001459 27 6 -0.000000158 0.000000928 -0.000000756 28 6 0.000000151 -0.000000484 -0.000001185 29 6 -0.000000401 0.000001528 -0.000000697 30 6 -0.000000229 0.000000802 -0.000000831 31 6 -0.000000006 0.000001536 -0.000000838 32 1 0.000000289 -0.000001084 -0.000001606 33 1 0.000000188 -0.000001185 0.000001171 34 1 0.000000365 -0.000002000 0.000000799 35 1 -0.000000230 0.000001644 -0.000001953 36 1 -0.000000139 0.000001252 -0.000002200 37 1 0.000000023 0.000000560 -0.000003252 38 1 -0.000000281 0.000001212 0.000001487 39 1 -0.000000499 0.000002349 0.000000674 40 1 0.000000194 -0.000001189 -0.000000208 41 1 -0.000000599 0.000002845 0.000000739 42 1 0.000000328 -0.000002414 0.000002983 43 1 0.000000638 -0.000003049 -0.000001807 44 1 -0.000000360 0.000000955 0.000005005 45 1 0.000000466 -0.000002045 -0.000001768 46 1 -0.000000239 0.000001479 -0.000000611 47 1 0.000000269 -0.000000992 -0.000001491 48 1 -0.000000452 0.000002553 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000047 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= -1.18D-11 DEPred=-1.97D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00178 0.00294 0.00365 0.00556 Eigenvalues --- 0.00577 0.00985 0.01246 0.01495 0.01532 Eigenvalues --- 0.01808 0.01907 0.01977 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02186 Eigenvalues --- 0.02192 0.02209 0.02211 0.02234 0.02240 Eigenvalues --- 0.02252 0.02270 0.02279 0.02296 0.02474 Eigenvalues --- 0.02520 0.02553 0.02899 0.03151 0.03905 Eigenvalues --- 0.04871 0.04962 0.05523 0.05619 0.05700 Eigenvalues --- 0.05787 0.05849 0.06514 0.06652 0.06832 Eigenvalues --- 0.07452 0.08138 0.08556 0.09348 0.12539 Eigenvalues --- 0.14615 0.14868 0.15758 0.15962 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16060 0.16082 0.16221 0.16870 0.17356 Eigenvalues --- 0.17673 0.18936 0.20009 0.21997 0.22351 Eigenvalues --- 0.22749 0.23129 0.23418 0.23965 0.24186 Eigenvalues --- 0.24431 0.24684 0.24925 0.24973 0.25043 Eigenvalues --- 0.25075 0.25666 0.25865 0.26558 0.27371 Eigenvalues --- 0.28179 0.28784 0.29514 0.30437 0.31399 Eigenvalues --- 0.32510 0.33041 0.33888 0.34452 0.34513 Eigenvalues --- 0.34531 0.34594 0.34800 0.35113 0.35329 Eigenvalues --- 0.35404 0.35411 0.35460 0.35528 0.35546 Eigenvalues --- 0.35593 0.35632 0.35774 0.35947 0.36059 Eigenvalues --- 0.36379 0.41285 0.41927 0.42502 0.42686 Eigenvalues --- 0.43015 0.45040 0.45270 0.45935 0.46195 Eigenvalues --- 0.46734 0.46973 0.47618 0.47671 0.47792 Eigenvalues --- 0.48585 0.48907 0.49678 0.50331 0.52560 Eigenvalues --- 0.53807 0.54084 0.56522 0.57077 0.61374 Eigenvalues --- 0.64286 0.66657 1.26890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.23112455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24573 0.75427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 0.00000 -0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 -0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 0.00000 2.08448 A65 2.07311 0.00000 -0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 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-3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.226463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571206 2 9 0 -3.564563 -1.105303 1.741176 3 9 0 -7.000140 -1.093522 -1.430070 4 8 0 -0.861770 0.275475 -1.258438 5 7 0 -2.122296 2.034148 0.721350 6 7 0 1.547171 -1.025371 0.236491 7 7 0 -1.818822 2.733220 -0.392196 8 7 0 -3.501145 3.733177 0.724235 9 7 0 8.640333 0.951438 -1.672320 10 6 0 -1.551565 -0.214005 -0.138222 11 6 0 -0.886398 -1.566808 0.263283 12 6 0 -1.423452 0.801868 1.019782 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802943 -2.518196 -0.931491 15 6 0 0.476646 -1.387765 0.874400 16 6 0 -3.962203 -0.885170 0.468913 17 6 0 -3.505775 -0.253423 -1.770219 18 6 0 2.647599 -0.971236 1.061110 19 6 0 -5.297948 -1.106797 0.179779 20 6 0 -4.837870 -0.462836 -2.111781 21 6 0 -3.127345 2.640810 1.370079 22 6 0 2.399824 -1.308862 2.368515 23 6 0 -5.713309 -0.886415 -1.124676 24 6 0 3.942191 -0.567592 0.494662 25 6 0 -2.675501 3.740228 -0.346829 26 6 0 5.121653 -0.596183 1.253078 27 6 0 4.007536 -0.140581 -0.839258 28 6 0 6.330163 -0.206294 0.701549 29 6 0 5.211335 0.250951 -1.402106 30 6 0 6.381965 0.221151 -0.632889 31 6 0 7.627019 0.623711 -1.206330 32 1 0 -1.531043 -2.011383 1.027992 33 1 0 -0.364661 1.030350 1.166956 34 1 0 -1.837359 0.404586 1.946591 35 1 0 -0.144507 -2.104972 -1.696922 36 1 0 -1.792998 -2.678378 -1.366026 37 1 0 -0.405642 -3.485393 -0.612993 38 1 0 -1.054405 1.230716 -1.320767 39 1 0 -2.797412 0.069839 -2.524667 40 1 0 -5.986399 -1.439275 0.947423 41 1 0 -5.196567 -0.303465 -3.122333 42 1 0 -3.541973 2.262179 2.294066 43 1 0 3.082640 -1.341135 3.205489 44 1 0 -2.695521 4.502736 -1.113383 45 1 0 5.102677 -0.932076 2.284607 46 1 0 3.095820 -0.119856 -1.425661 47 1 0 7.237125 -0.233018 1.295998 48 1 0 5.251770 0.581364 -2.434634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065163 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802159 7 N 5.923252 4.725796 6.524354 2.776119 1.349364 8 N 7.145683 4.944601 6.338850 4.780481 2.188135 9 N 9.346870 12.839066 15.775454 9.535102 11.078632 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369910 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946713 3.789754 6.065032 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859901 23 C 7.488704 3.588611 1.338692 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182872 6.602911 25 C 7.064444 5.350642 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547431 7.725035 27 C 4.970869 8.057668 11.064632 4.904992 6.688780 28 C 6.075239 9.989726 13.528782 7.469775 8.744371 29 C 6.288260 9.419980 12.285297 6.074853 7.840344 30 C 6.762081 10.311600 13.470138 7.270898 8.800192 31 C 8.186765 11.701658 14.729316 8.496089 10.037650 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271463 3.889744 7.435385 2.588337 2.072547 34 H 3.395944 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951428 6.934980 2.524532 5.185750 36 H 4.785601 3.907393 5.443363 3.099034 5.164637 37 H 3.825295 4.602796 7.062300 3.843017 5.932344 38 H 5.198619 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850984 3.412643 6.090061 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172394 6.682428 44 H 7.999594 6.352467 7.067399 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041731 7.965079 46 H 4.899610 7.440475 10.142803 3.980800 6.039712 47 H 6.775534 10.845992 14.521420 8.507398 9.647229 48 H 7.111892 9.899998 12.406599 6.233167 8.151543 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686785 12.684520 0.000000 10 C 3.225042 2.970196 4.486083 10.372391 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605098 10.418711 1.545763 13 C 4.665270 3.410805 4.381637 11.814026 1.533405 14 C 3.019229 5.375893 7.007239 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648321 12.914407 2.574927 17 C 5.491362 3.696593 4.702691 12.206114 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432243 19 C 6.845838 5.213176 5.191366 14.210639 3.864400 20 C 6.826388 4.720848 5.237972 13.559323 3.841438 21 C 6.047893 2.196903 1.322916 12.271447 3.592774 22 C 2.313636 6.461960 7.933931 7.770537 4.805822 23 C 7.388278 5.367058 5.445436 14.481182 4.329588 24 C 2.452006 6.698592 8.599568 5.392198 5.541383 25 C 6.393916 1.322885 1.352374 11.729552 4.116152 26 C 3.740932 7.871597 9.663110 4.830547 6.827417 27 C 2.827275 6.511915 8.592485 4.832112 5.603610 28 C 4.874851 8.731722 10.591249 3.508915 7.926343 29 C 4.211899 7.523608 9.620527 3.510231 6.895680 30 C 5.068025 8.580288 10.576010 2.591131 7.960840 31 C 6.462643 9.712711 11.714602 1.162478 9.278418 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957509 2.728608 4.163989 9.442332 2.158854 34 H 4.052686 3.300425 3.916868 11.098540 2.193349 35 H 2.786646 5.283346 7.156327 9.301380 2.825795 36 H 4.056750 5.498583 6.956652 11.050962 2.763861 37 H 3.253738 6.380986 7.967313 10.131006 3.498647 38 H 3.779309 1.924603 4.053503 9.705128 1.932045 39 H 5.262972 3.549461 4.946782 11.503291 2.706995 40 H 7.578352 6.047561 5.742870 15.050576 4.727331 41 H 7.568411 5.299459 5.827952 13.969148 4.711577 42 H 6.398515 3.226009 2.151714 12.878619 4.001154 43 H 3.357428 7.319019 8.674762 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892254 4.950476 45 H 4.104279 8.276884 9.910858 5.632042 7.117912 46 H 2.445612 5.775967 7.936490 5.652445 4.823334 47 H 5.841743 9.677745 11.461591 3.490392 8.904967 48 H 4.841545 7.667810 9.824760 3.492912 7.224368 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562490 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696819 8.332076 6.600555 4.727165 27 C 5.215391 5.817204 7.052325 5.366775 4.118164 28 C 7.356753 7.825356 9.435243 7.674172 5.974061 29 C 6.577242 7.084451 8.321752 6.637861 5.503194 30 C 7.538503 7.999568 9.435854 7.695200 6.303438 31 C 8.912710 9.321928 10.734792 9.000632 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979392 45 H 6.352767 6.869986 8.599353 6.909082 4.857623 46 H 4.561168 5.220497 6.206703 4.603976 3.709171 47 H 8.296814 8.726562 10.419215 8.650229 6.871337 48 H 7.040632 7.519322 8.571953 6.966080 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287338 6.818528 4.491424 4.968084 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246764 5.536081 5.045458 26 C 9.122219 9.148242 2.509674 10.487173 10.513428 27 C 8.110639 7.571609 2.480084 9.410847 8.942280 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431081 8.739446 3.759510 10.714050 10.099488 30 C 10.461345 9.964244 4.270470 11.783219 11.337534 31 C 11.806491 11.181522 5.699102 13.113761 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891706 4.126895 4.774077 4.169122 5.121120 35 H 4.555608 3.838194 4.085089 5.574613 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662456 4.779956 7.091259 4.347834 5.340089 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756532 4.869188 7.952466 6.317574 5.499397 45 H 9.245053 9.539792 2.743335 10.612909 10.879471 46 H 7.347844 6.611930 2.666417 8.602722 7.970686 47 H 11.248748 11.171930 4.654449 12.614971 12.548757 48 H 9.771316 8.822297 4.627364 10.999163 10.148666 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812716 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940987 0.000000 26 C 8.862155 3.026626 11.096592 1.402549 9.064203 27 C 7.970184 3.773516 9.753591 1.402124 7.743781 28 C 9.899363 4.409307 12.200117 2.423994 9.888181 29 C 9.106592 4.955319 10.987193 2.424555 8.688547 30 C 10.014670 5.216015 12.155830 2.801069 9.721288 31 C 11.241126 6.621021 13.425777 4.229721 10.797840 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642669 3.869750 34 H 2.645209 4.589950 5.111003 6.037915 4.133856 35 H 6.389544 4.861603 5.729214 4.885456 6.511148 36 H 6.128664 5.779457 4.317200 6.388268 6.558665 37 H 6.990752 4.636519 5.931933 5.352019 7.578437 38 H 3.677784 5.656143 5.121141 5.612099 3.142318 39 H 4.678439 7.270165 3.372959 7.412483 4.269613 40 H 4.999992 8.506776 2.161903 9.977059 6.282068 41 H 5.756058 9.426844 2.144175 9.832055 5.514585 42 H 1.081217 6.932736 5.129926 8.201107 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477076 6.176578 8.506071 1.081398 45 H 9.018600 2.730279 11.340672 2.164135 9.447483 46 H 7.359703 4.036572 8.847539 2.145799 7.026541 47 H 10.755772 5.070229 13.190918 3.407444 10.804894 48 H 9.430097 5.897185 11.140167 3.408207 8.785157 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387993 33 H 5.722995 4.950968 6.823970 6.188641 7.029311 34 H 7.064726 6.497765 8.284426 7.805220 8.616534 35 H 6.221848 4.672674 7.160935 5.858527 7.009840 36 H 7.681643 6.353274 8.739096 7.592295 8.704871 37 H 6.510050 5.542120 7.606022 6.792156 7.733723 38 H 6.935844 5.266455 7.790160 6.342401 7.536046 39 H 8.799235 7.013714 9.684902 8.089065 9.373510 40 H 11.144194 10.235114 12.380564 11.565742 12.578984 41 H 11.211404 9.484433 12.144835 10.563663 11.854744 42 H 9.182173 8.519745 10.299929 9.712215 10.545967 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628464 8.158830 10.340788 8.982172 10.048065 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346544 3.260659 0.000000 34 H 9.978145 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252118 4.736963 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042147 2.476301 4.854053 4.871676 1.774444 38 H 8.703371 4.031756 2.589335 3.459933 3.477962 39 H 10.522050 4.307732 4.524261 4.585401 3.528862 40 H 13.936273 4.492660 6.144198 4.648945 6.446969 41 H 12.999041 5.794674 6.597300 6.122059 5.549823 42 H 11.818787 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654401 5.370173 5.918747 44 H 11.027706 6.955230 4.763435 5.186011 7.107038 45 H 4.580329 6.837414 5.915408 7.075664 6.690381 46 H 4.597039 5.568316 4.474323 5.998615 3.809723 47 H 2.673509 8.950709 7.707134 9.120092 8.182315 48 H 2.674384 8.044791 6.687102 8.335594 6.072926 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507652 5.346113 4.635669 43 H 6.816071 5.598818 6.649552 8.330699 9.346441 44 H 7.242015 8.324910 3.666386 4.653244 7.098189 45 H 7.995438 6.727339 7.455605 9.302922 11.180917 46 H 5.518164 4.924175 4.365708 5.997831 9.479403 47 H 9.726731 8.522563 8.816998 10.741562 13.283002 48 H 7.835598 7.201611 6.436629 8.065922 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596056 0.000000 44 H 5.778467 4.165007 9.283891 0.000000 45 H 11.649231 9.215928 2.257411 10.094325 0.000000 46 H 8.466173 7.973127 4.789494 7.416569 4.295727 47 H 13.195579 11.109055 4.704660 11.264544 2.453956 48 H 10.508263 10.125002 6.341302 8.960039 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475221938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3259 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000544 -0.000002502 -0.000001761 2 9 0.000000397 -0.000001875 -0.000000245 3 9 -0.000000136 0.000001129 0.000000352 4 8 -0.000000268 0.000001165 0.000000513 5 7 0.000000016 -0.000000752 0.000002454 6 7 0.000000039 -0.000000196 -0.000001240 7 7 -0.000000160 0.000000364 0.000003010 8 7 -0.000000023 -0.000000880 0.000004458 9 7 -0.000000334 0.000001951 -0.000000602 10 6 0.000000072 0.000000055 0.000000164 11 6 0.000000134 -0.000000304 -0.000001275 12 6 0.000000176 -0.000001106 0.000001137 13 6 0.000000031 0.000000368 0.000000189 14 6 -0.000000061 0.000000861 -0.000002245 15 6 0.000000218 -0.000000858 -0.000001336 16 6 -0.000000023 -0.000000659 -0.000000027 17 6 -0.000000395 0.000001587 0.000000397 18 6 0.000000209 -0.000000962 -0.000001379 19 6 0.000000034 -0.000000388 -0.000000081 20 6 -0.000000438 0.000001836 0.000000607 21 6 0.000000090 -0.000001486 0.000003353 22 6 0.000000493 -0.000002267 -0.000001579 23 6 -0.000000159 0.000000874 0.000000257 24 6 0.000000172 -0.000000343 -0.000001197 25 6 -0.000000125 0.000000137 0.000004219 26 6 0.000000267 -0.000001056 -0.000001445 27 6 -0.000000155 0.000000959 -0.000000821 28 6 0.000000128 -0.000000454 -0.000001325 29 6 -0.000000212 0.000001555 -0.000000625 30 6 -0.000000069 0.000000870 -0.000000930 31 6 -0.000000359 0.000001416 -0.000000675 32 1 0.000000263 -0.000001095 -0.000001591 33 1 0.000000177 -0.000001177 0.000001165 34 1 0.000000343 -0.000002007 0.000000833 35 1 -0.000000244 0.000001635 -0.000001940 36 1 -0.000000161 0.000001250 -0.000002208 37 1 0.000000013 0.000000571 -0.000003251 38 1 -0.000000295 0.000001249 0.000001501 39 1 -0.000000455 0.000002350 0.000000681 40 1 0.000000245 -0.000001171 -0.000000217 41 1 -0.000000556 0.000002842 0.000000776 42 1 0.000000348 -0.000002396 0.000002949 43 1 0.000000653 -0.000003043 -0.000001803 44 1 -0.000000379 0.000000975 0.000004996 45 1 0.000000458 -0.000002065 -0.000001792 46 1 -0.000000274 0.000001494 -0.000000609 47 1 0.000000247 -0.000001018 -0.000001493 48 1 -0.000000485 0.000002565 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000022 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= -2.09D-11 DEPred=-5.23D-12 R= 4.00D+00 Trust test= 4.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00091 0.00215 0.00289 0.00366 0.00530 Eigenvalues --- 0.00561 0.00983 0.01243 0.01472 0.01534 Eigenvalues --- 0.01808 0.01901 0.01955 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02160 0.02174 0.02186 Eigenvalues --- 0.02189 0.02206 0.02211 0.02227 0.02240 Eigenvalues --- 0.02253 0.02269 0.02278 0.02296 0.02469 Eigenvalues --- 0.02519 0.02553 0.02898 0.03171 0.03882 Eigenvalues --- 0.04810 0.04945 0.05513 0.05615 0.05700 Eigenvalues --- 0.05781 0.05842 0.06466 0.06650 0.06814 Eigenvalues --- 0.07445 0.08045 0.08538 0.09330 0.12303 Eigenvalues --- 0.14173 0.14650 0.15728 0.15962 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16058 0.16080 0.16197 0.16857 0.17347 Eigenvalues --- 0.17642 0.18869 0.20018 0.21994 0.22339 Eigenvalues --- 0.22717 0.22993 0.23415 0.23791 0.24179 Eigenvalues --- 0.24415 0.24688 0.24922 0.24995 0.25038 Eigenvalues --- 0.25081 0.25653 0.25863 0.26498 0.27348 Eigenvalues --- 0.28124 0.28725 0.29522 0.30366 0.31328 Eigenvalues --- 0.32443 0.32967 0.33975 0.34450 0.34501 Eigenvalues --- 0.34528 0.34601 0.34805 0.35098 0.35206 Eigenvalues --- 0.35392 0.35410 0.35449 0.35521 0.35545 Eigenvalues --- 0.35583 0.35629 0.35796 0.35935 0.36034 Eigenvalues --- 0.36423 0.41177 0.41856 0.42482 0.42776 Eigenvalues --- 0.43007 0.44801 0.45117 0.45917 0.46175 Eigenvalues --- 0.46735 0.46947 0.47617 0.47679 0.47752 Eigenvalues --- 0.48581 0.48922 0.49634 0.50282 0.52534 Eigenvalues --- 0.53511 0.54147 0.56305 0.57054 0.61335 Eigenvalues --- 0.64292 0.66743 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.91973990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12879172D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 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0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 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0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000005 0.000004 NO Predicted change in Energy=-2.757779D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706921 2.571206 2 9 0 -3.564563 -1.105299 1.741178 3 9 0 -7.000141 -1.093519 -1.430067 4 8 0 -0.861770 0.275471 -1.258440 5 7 0 -2.122293 2.034147 0.721347 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818819 2.733218 -0.392200 8 7 0 -3.501140 3.733179 0.724232 9 7 0 8.640330 0.951446 -1.672317 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886398 -1.566810 0.263283 12 6 0 -1.423450 0.801868 1.019779 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802945 -2.518200 -0.931490 15 6 0 0.476645 -1.387767 0.874401 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505776 -0.253425 -1.770219 18 6 0 2.647598 -0.971238 1.061110 19 6 0 -5.297949 -1.106794 0.179781 20 6 0 -4.837871 -0.462838 -2.111780 21 6 0 -3.127341 2.640812 1.370077 22 6 0 2.399824 -1.308866 2.368514 23 6 0 -5.713309 -0.886414 -1.124674 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675498 3.740227 -0.346833 26 6 0 5.121653 -0.596188 1.253077 27 6 0 4.007533 -0.140574 -0.839255 28 6 0 6.330162 -0.206297 0.701548 29 6 0 5.211332 0.250960 -1.402102 30 6 0 6.381963 0.221155 -0.632888 31 6 0 7.627016 0.623717 -1.206328 32 1 0 -1.531044 -2.011384 1.027993 33 1 0 -0.364659 1.030349 1.166953 34 1 0 -1.837357 0.404587 1.946590 35 1 0 -0.144508 -2.104977 -1.696921 36 1 0 -1.792999 -2.678381 -1.366025 37 1 0 -0.405644 -3.485396 -0.612991 38 1 0 -1.054404 1.230712 -1.320769 39 1 0 -2.797412 0.069834 -2.524668 40 1 0 -5.986400 -1.439270 0.947425 41 1 0 -5.196567 -0.303468 -3.122332 42 1 0 -3.541967 2.262183 2.294065 43 1 0 3.082640 -1.341138 3.205489 44 1 0 -2.695518 4.502734 -1.113388 45 1 0 5.102678 -0.932088 2.284603 46 1 0 3.095816 -0.119845 -1.425657 47 1 0 7.237126 -0.233025 1.295996 48 1 0 5.251766 0.581380 -2.434629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802156 7 N 5.923254 4.725795 6.524353 2.776119 1.349364 8 N 7.145685 4.944600 6.338851 4.780482 2.188135 9 N 9.346870 12.839064 15.775453 9.535100 11.078624 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662778 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417233 2.905932 14 C 3.915653 4.094628 6.378365 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647976 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133118 4.651441 21 C 5.946714 3.789753 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128637 5.859901 23 C 7.488704 3.588611 1.338691 4.990521 4.983259 24 C 3.976586 7.628517 11.122760 5.182871 6.602907 25 C 7.064447 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547431 7.725034 27 C 4.970869 8.057665 11.064631 4.904989 6.688771 28 C 6.075239 9.989726 13.528782 7.469775 8.744368 29 C 6.288260 9.419978 12.285296 6.074850 7.840335 30 C 6.762081 10.311598 13.470137 7.270896 8.800185 31 C 8.186765 11.701655 14.729314 8.496086 10.037643 32 H 2.769123 2.337696 6.065934 3.302333 4.099991 33 H 3.271465 3.889745 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951430 6.934982 2.524532 5.185750 36 H 4.785600 3.907395 5.443364 3.099033 5.164637 37 H 3.825294 4.602797 7.062300 3.843017 5.932344 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810664 11.100098 6.172395 6.682428 44 H 7.999597 6.352466 7.067398 4.610143 3.128699 45 H 4.432395 8.685988 12.661085 7.041732 7.965082 46 H 4.899610 7.440472 10.142801 3.980794 6.039700 47 H 6.775534 10.845992 14.521420 8.507398 9.647228 48 H 7.111892 9.899995 12.406597 6.233163 8.151531 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954649 2.253119 0.000000 9 N 7.606857 10.686778 12.684509 0.000000 10 C 3.225040 2.970196 4.486083 10.372389 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574484 2.424895 3.605097 10.418705 1.545763 13 C 4.665269 3.410804 4.381638 11.814024 1.533405 14 C 3.019230 5.375893 7.007239 10.087750 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648321 12.914405 2.574927 17 C 5.491361 3.696592 4.702693 12.206112 2.546351 18 C 1.376179 5.981972 7.749323 6.861572 4.432242 19 C 6.845838 5.213175 5.191366 14.210638 3.864400 20 C 6.826388 4.720847 5.237974 13.559322 3.841438 21 C 6.047890 2.196904 1.322916 12.271438 3.592774 22 C 2.313636 6.461961 7.933930 7.770537 4.805822 23 C 7.388277 5.367057 5.445436 14.481181 4.329588 24 C 2.452006 6.698589 8.599563 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729542 4.116152 26 C 3.740932 7.871597 9.663108 4.830547 6.827417 27 C 2.827275 6.511906 8.592475 4.832112 5.603607 28 C 4.874851 8.731720 10.591246 3.508915 7.926342 29 C 4.211899 7.523599 9.620515 3.510231 6.895677 30 C 5.068025 8.580281 10.576002 2.591131 7.960837 31 C 6.462643 9.712704 11.714593 1.162478 9.278415 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957506 2.728608 4.163989 9.442325 2.158854 34 H 4.052683 3.300425 3.916868 11.098534 2.193349 35 H 2.786647 5.283346 7.156328 9.301381 2.825795 36 H 4.056751 5.498582 6.956652 11.050964 2.763861 37 H 3.253740 6.380986 7.967313 10.131011 3.498647 38 H 3.779308 1.924603 4.053503 9.705124 1.932045 39 H 5.262972 3.549461 4.946784 11.503290 2.706995 40 H 7.578352 6.047560 5.742870 15.050574 4.727331 41 H 7.568411 5.299459 5.827954 13.969147 4.711577 42 H 6.398512 3.226009 2.151714 12.878610 4.001155 43 H 3.357428 7.319020 8.674762 7.741889 5.824662 44 H 7.098065 2.102355 2.148974 11.892245 4.950476 45 H 4.104279 8.276888 9.910861 5.632042 7.117913 46 H 2.445613 5.775954 7.936476 5.652445 4.823329 47 H 5.841743 9.677745 11.461590 3.490392 8.904967 48 H 4.841545 7.667796 9.824744 3.492912 7.224363 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562486 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696818 8.332076 6.600554 4.727165 27 C 5.215391 5.817197 7.052322 5.366778 4.118164 28 C 7.356753 7.825354 9.435242 7.674172 5.974061 29 C 6.577242 7.084444 8.321749 6.637864 5.503195 30 C 7.538503 7.999563 9.435852 7.695202 6.303438 31 C 8.912710 9.321922 10.734790 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352767 6.869988 8.599353 6.909080 4.857622 46 H 4.561169 5.220487 6.206699 4.603981 3.709171 47 H 8.296814 8.726561 10.419214 8.650228 6.871337 48 H 7.040633 7.519312 8.571950 6.966085 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287340 6.818525 4.491424 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869839 4.320260 7.246762 5.536080 5.045458 26 C 9.122219 9.148242 2.509674 10.487172 10.513428 27 C 8.110637 7.571607 2.480084 9.410845 8.942278 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431079 8.739444 3.759510 10.714048 10.099486 30 C 10.461343 9.964243 4.270470 11.783218 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126896 4.774074 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996228 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091256 4.347835 5.340091 43 H 7.571431 8.327545 2.219110 8.913142 9.580149 44 H 5.756531 4.869188 7.952464 6.317573 5.499397 45 H 9.245053 9.539793 2.743335 10.612909 10.879471 46 H 7.347841 6.611927 2.666417 8.602720 7.970684 47 H 11.248748 11.171930 4.654449 12.614971 12.548757 48 H 9.771313 8.822294 4.627364 10.999161 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812712 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589199 7.940983 0.000000 26 C 8.862153 3.026626 11.096591 1.402549 9.064203 27 C 7.970174 3.773516 9.753590 1.402124 7.743771 28 C 9.899359 4.409307 12.200117 2.423994 9.888178 29 C 9.106582 4.955319 10.987191 2.424555 8.688536 30 C 10.014663 5.216015 12.155829 2.801069 9.721281 31 C 11.241118 6.621021 13.425776 4.229720 10.797831 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642665 3.869750 34 H 2.645209 4.589950 5.111003 6.037912 4.133856 35 H 6.389545 4.861602 5.729216 4.885456 6.511149 36 H 6.128665 5.779457 4.317201 6.388269 6.558665 37 H 6.990752 4.636519 5.931934 5.352022 7.578437 38 H 3.677785 5.656144 5.121140 5.612097 3.142318 39 H 4.678441 7.270166 3.372959 7.412482 4.269615 40 H 4.999992 8.506776 2.161903 9.977059 6.282067 41 H 5.756060 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932735 5.129928 8.201102 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176577 8.506067 1.081399 45 H 9.018602 2.730279 11.340672 2.164135 9.447487 46 H 7.359690 4.036572 8.847537 2.145799 7.026527 47 H 10.755770 5.070229 13.190918 3.407444 10.804894 48 H 9.430083 5.897184 11.140165 3.408207 8.785142 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722994 4.950959 6.823967 6.188632 7.029305 34 H 7.064724 6.497759 8.284423 7.805213 8.616529 35 H 6.221847 4.672677 7.160935 5.858530 7.009842 36 H 7.681643 6.353277 8.739096 7.592298 8.704873 37 H 6.510050 5.542127 7.606023 6.792163 7.733727 38 H 6.935844 5.266449 7.790159 6.342395 7.536043 39 H 8.799235 7.013712 9.684902 8.089063 9.373508 40 H 11.144193 10.235113 12.380564 11.565740 12.578982 41 H 11.211404 9.484432 12.144834 10.563662 11.854743 42 H 9.182171 8.519736 10.299925 9.712205 10.545959 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628464 8.158820 10.340786 8.982160 10.048057 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346538 3.260659 0.000000 34 H 9.978139 2.602798 1.779958 0.000000 35 H 8.251245 3.058822 4.252118 4.736963 0.000000 36 H 9.983288 2.498965 4.712834 4.525491 1.776459 37 H 9.042151 2.476301 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589335 3.459933 3.477963 39 H 10.522049 4.307732 4.524261 4.585402 3.528863 40 H 13.936271 4.492660 6.144198 4.648946 6.446971 41 H 12.999040 5.794673 6.597300 6.122059 5.549824 42 H 11.818778 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654402 5.370172 5.918746 44 H 11.027698 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837413 5.915410 7.075665 6.690378 46 H 4.597039 5.568317 4.474311 5.998606 3.809729 47 H 2.673509 8.950709 7.707133 9.120091 8.182314 48 H 2.674384 8.044792 6.687091 8.335585 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691985 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346115 4.635670 43 H 6.816070 5.598818 6.649554 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098187 45 H 7.995436 6.727336 7.455607 9.302922 11.180918 46 H 5.518168 4.924184 4.365699 5.997828 9.479401 47 H 9.726730 8.522563 8.816998 10.741561 13.283002 48 H 7.835602 7.201619 6.436621 8.065919 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778467 4.165007 9.283892 0.000000 45 H 11.649231 9.215929 2.257411 10.094329 0.000000 46 H 8.466171 7.973115 4.789493 7.416555 4.295727 47 H 13.195579 11.109053 4.704660 11.264544 2.453956 48 H 10.508261 10.124988 6.341302 8.960023 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476235973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1197 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3445 3139. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000538 -0.000002505 -0.000001746 2 9 0.000000396 -0.000001872 -0.000000276 3 9 -0.000000167 0.000001123 0.000000336 4 8 -0.000000244 0.000001178 0.000000526 5 7 0.000000129 -0.000000840 0.000002425 6 7 0.000000025 -0.000000202 -0.000001193 7 7 -0.000000231 0.000000368 0.000003116 8 7 -0.000000042 -0.000000823 0.000004385 9 7 -0.000000356 0.000001942 -0.000000591 10 6 0.000000054 0.000000073 0.000000158 11 6 0.000000149 -0.000000317 -0.000001271 12 6 0.000000173 -0.000001107 0.000001138 13 6 0.000000015 0.000000347 0.000000249 14 6 -0.000000076 0.000000863 -0.000002223 15 6 0.000000229 -0.000000848 -0.000001372 16 6 0.000000013 -0.000000659 -0.000000032 17 6 -0.000000418 0.000001593 0.000000368 18 6 0.000000257 -0.000000960 -0.000001368 19 6 0.000000041 -0.000000391 -0.000000074 20 6 -0.000000417 0.000001845 0.000000593 21 6 0.000000114 -0.000001459 0.000003275 22 6 0.000000485 -0.000002247 -0.000001635 23 6 -0.000000162 0.000000871 0.000000268 24 6 0.000000122 -0.000000355 -0.000001205 25 6 -0.000000135 0.000000154 0.000004233 26 6 0.000000267 -0.000001044 -0.000001449 27 6 -0.000000160 0.000000952 -0.000000809 28 6 0.000000127 -0.000000462 -0.000001303 29 6 -0.000000265 0.000001544 -0.000000640 30 6 -0.000000122 0.000000837 -0.000000882 31 6 -0.000000231 0.000001461 -0.000000737 32 1 0.000000253 -0.000001084 -0.000001602 33 1 0.000000175 -0.000001175 0.000001163 34 1 0.000000335 -0.000002005 0.000000842 35 1 -0.000000236 0.000001639 -0.000001955 36 1 -0.000000164 0.000001248 -0.000002209 37 1 0.000000016 0.000000569 -0.000003258 38 1 -0.000000300 0.000001232 0.000001500 39 1 -0.000000456 0.000002355 0.000000687 40 1 0.000000250 -0.000001176 -0.000000203 41 1 -0.000000553 0.000002846 0.000000773 42 1 0.000000334 -0.000002416 0.000002982 43 1 0.000000658 -0.000003044 -0.000001797 44 1 -0.000000389 0.000000972 0.000005017 45 1 0.000000459 -0.000002054 -0.000001773 46 1 -0.000000262 0.000001485 -0.000000613 47 1 0.000000249 -0.000001006 -0.000001488 48 1 -0.000000478 0.000002554 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001362 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 0.000000021 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00179 0.00290 0.00362 0.00556 Eigenvalues --- 0.00579 0.00984 0.01251 0.01487 0.01536 Eigenvalues --- 0.01808 0.01906 0.01973 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02186 Eigenvalues --- 0.02191 0.02208 0.02211 0.02231 0.02241 Eigenvalues --- 0.02252 0.02270 0.02279 0.02296 0.02470 Eigenvalues --- 0.02520 0.02554 0.02898 0.03160 0.03900 Eigenvalues --- 0.04860 0.04952 0.05519 0.05618 0.05700 Eigenvalues --- 0.05780 0.05850 0.06502 0.06650 0.06820 Eigenvalues --- 0.07472 0.08125 0.08552 0.09348 0.12503 Eigenvalues --- 0.14593 0.14768 0.15702 0.15962 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16059 0.16081 0.16213 0.16870 0.17356 Eigenvalues --- 0.17663 0.18921 0.20086 0.21999 0.22326 Eigenvalues --- 0.22749 0.23032 0.23410 0.23886 0.24177 Eigenvalues --- 0.24391 0.24684 0.24923 0.24993 0.25042 Eigenvalues --- 0.25063 0.25666 0.25864 0.26513 0.27336 Eigenvalues --- 0.28185 0.28754 0.29541 0.30440 0.31390 Eigenvalues --- 0.32460 0.32992 0.33947 0.34454 0.34506 Eigenvalues --- 0.34514 0.34606 0.34801 0.35111 0.35278 Eigenvalues --- 0.35402 0.35409 0.35459 0.35529 0.35541 Eigenvalues --- 0.35583 0.35626 0.35805 0.35946 0.36049 Eigenvalues --- 0.36404 0.41319 0.41909 0.42500 0.42850 Eigenvalues --- 0.43056 0.44698 0.45131 0.45921 0.46186 Eigenvalues --- 0.46734 0.47000 0.47615 0.47674 0.47873 Eigenvalues --- 0.48602 0.48937 0.49587 0.50229 0.52569 Eigenvalues --- 0.53482 0.54232 0.56432 0.57082 0.61301 Eigenvalues --- 0.64293 0.66694 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.89088836D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54684417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 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2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000063 0.000004 NO Predicted change in Energy=-1.353678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706878 2.571208 2 9 0 -3.564571 -1.105332 1.741161 3 9 0 -7.000126 -1.093530 -1.430110 4 8 0 -0.861768 0.275511 -1.258415 5 7 0 -2.122323 2.034145 0.721387 6 7 0 1.547179 -1.025366 0.236486 7 7 0 -1.818847 2.733238 -0.392145 8 7 0 -3.501195 3.733157 0.724282 9 7 0 8.640357 0.951355 -1.672353 10 6 0 -1.551567 -0.213990 -0.138211 11 6 0 -0.886391 -1.566794 0.263279 12 6 0 -1.423470 0.801868 1.019807 13 6 0 -3.028291 -0.454893 -0.473746 14 6 0 -0.802931 -2.518168 -0.931506 15 6 0 0.476651 -1.387748 0.874397 16 6 0 -3.962204 -0.885183 0.468897 17 6 0 -3.505766 -0.253398 -1.770222 18 6 0 2.647605 -0.971220 1.061107 19 6 0 -5.297945 -1.106816 0.179751 20 6 0 -4.837857 -0.462817 -2.111795 21 6 0 -3.127388 2.640785 1.370114 22 6 0 2.399825 -1.308827 2.368516 23 6 0 -5.713298 -0.886418 -1.124703 24 6 0 3.942200 -0.567592 0.494655 25 6 0 -2.675539 3.740234 -0.346773 26 6 0 5.121648 -0.596100 1.253097 27 6 0 4.007563 -0.140681 -0.839296 28 6 0 6.330161 -0.206232 0.701561 29 6 0 5.211366 0.250828 -1.402151 30 6 0 6.381982 0.221109 -0.632910 31 6 0 7.627040 0.623647 -1.206358 32 1 0 -1.531033 -2.011382 1.027983 33 1 0 -0.364683 1.030358 1.166991 34 1 0 -1.837379 0.404570 1.946609 35 1 0 -0.144502 -2.104929 -1.696935 36 1 0 -1.792985 -2.678356 -1.366040 37 1 0 -0.405618 -3.485364 -0.613021 38 1 0 -1.054411 1.230751 -1.320732 39 1 0 -2.797400 0.069882 -2.524660 40 1 0 -5.986398 -1.439312 0.947385 41 1 0 -5.196548 -0.303432 -3.122348 42 1 0 -3.542021 2.262135 2.294091 43 1 0 3.082639 -1.341096 3.205492 44 1 0 -2.695561 4.502753 -1.113315 45 1 0 5.102658 -0.931907 2.284653 46 1 0 3.095858 -0.120019 -1.425719 47 1 0 7.237112 -0.232892 1.296031 48 1 0 5.251815 0.581163 -2.434704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602944 4.267239 6.291518 0.000000 5 N 5.065135 3.602268 6.180959 2.932816 0.000000 6 N 2.560107 5.329206 8.708537 3.119300 4.802185 7 N 5.923222 4.725798 6.524353 2.776120 1.349363 8 N 7.145656 4.944596 6.338835 4.780479 2.188135 9 N 9.346872 12.839093 15.775454 9.535119 11.078705 10 C 3.854539 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361549 2.389612 3.834599 12 C 3.662751 2.956701 6.379163 2.404757 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905930 14 C 3.915667 4.094619 6.378356 2.813356 5.019602 15 C 1.747747 4.142767 7.829401 3.017728 4.299701 16 C 5.223073 1.351011 3.588678 3.734103 3.459969 17 C 6.249381 3.613732 3.609993 2.744525 3.654433 18 C 2.535797 6.250727 9.964930 4.387507 5.647995 19 C 6.529323 2.332935 2.342915 4.864034 4.499287 20 C 7.394559 4.108449 2.353275 4.133118 4.651436 21 C 5.946688 3.789749 6.065020 4.199610 1.341273 22 C 1.711199 6.000751 10.140759 5.128620 5.859891 23 C 7.488706 3.588611 1.338691 4.990522 4.983256 24 C 3.976587 7.628535 11.122762 5.182874 6.602945 25 C 7.064415 5.350641 6.575785 4.015615 2.087523 26 C 4.701110 8.714811 12.425154 6.547416 7.725026 27 C 4.970871 8.057700 11.064638 4.905024 6.688880 28 C 6.075240 9.989738 13.528779 7.469767 8.744380 29 C 6.288262 9.420014 12.285302 6.074885 7.840449 30 C 6.762083 10.311624 13.470139 7.270910 8.800252 31 C 8.186767 11.701683 14.729316 8.496103 10.037718 32 H 2.769126 2.337697 6.065942 3.302334 4.099989 33 H 3.271430 3.889747 7.435385 2.588335 2.072547 34 H 3.395923 2.303304 6.348268 3.352709 2.058610 35 H 4.378581 4.951421 6.934963 2.524533 5.185749 36 H 4.785611 3.907379 5.443353 3.099045 5.164637 37 H 3.825318 4.602794 7.062297 3.843018 5.932344 38 H 5.198595 4.597105 6.384809 0.976462 2.440518 39 H 6.457112 4.490758 4.496051 2.322140 3.853684 40 H 6.932525 2.570383 2.607622 5.836781 5.200678 41 H 8.350051 5.192312 2.596309 4.753918 5.448800 42 H 5.850962 3.412635 6.090045 4.873473 2.130944 43 H 2.446806 6.810672 11.100102 6.172376 6.682414 44 H 7.999564 6.352466 7.067392 4.610144 3.128699 45 H 4.432396 8.685985 12.661082 7.041702 7.965025 46 H 4.899612 7.440517 10.142813 3.980859 6.039860 47 H 6.775535 10.845997 14.521415 8.507380 9.647212 48 H 7.111894 9.900039 12.406606 6.233215 8.151686 6 7 8 9 10 6 N 0.000000 7 N 5.084526 0.000000 8 N 6.954679 2.253119 0.000000 9 N 7.606857 10.686860 12.684619 0.000000 10 C 3.225052 2.970197 4.486080 10.372413 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574512 2.424896 3.605098 10.418766 1.545763 13 C 4.665275 3.410805 4.381629 11.814040 1.533404 14 C 3.019219 5.375896 7.007234 10.087722 2.549315 15 C 1.297799 4.884256 6.486098 8.865858 2.552793 16 C 5.516065 4.292824 4.648313 12.914425 2.574927 17 C 5.491363 3.696591 4.702679 12.206118 2.546351 18 C 1.376179 5.981984 7.749345 6.861573 4.432246 19 C 6.845844 5.213176 5.191355 14.210652 3.864400 20 C 6.826388 4.720845 5.237957 13.559323 3.841438 21 C 6.047922 2.196903 1.322915 12.271537 3.592770 22 C 2.313635 6.461945 7.933924 7.770540 4.805814 23 C 7.388280 5.367057 5.445421 14.481186 4.329588 24 C 2.452006 6.698622 8.599610 5.392199 5.541392 25 C 6.393941 1.322884 1.352374 11.729643 4.116151 26 C 3.740935 7.871580 9.663102 4.830547 6.827412 27 C 2.827272 6.512020 8.592605 4.832112 5.603644 28 C 4.874853 8.731724 10.591264 3.508915 7.926343 29 C 4.211896 7.523720 9.620658 3.510231 6.895714 30 C 5.068025 8.580347 10.576089 2.591131 7.960857 31 C 6.462643 9.712780 11.714693 1.162478 9.278438 32 H 3.327775 4.960949 6.080583 10.932831 2.142672 33 H 2.957542 2.728607 4.163991 9.442396 2.158854 34 H 4.052712 3.300425 3.916868 11.098595 2.193349 35 H 2.786639 5.283348 7.156321 9.301356 2.825793 36 H 4.056743 5.498589 6.956646 11.050939 2.763864 37 H 3.253716 6.380988 7.967309 10.130959 3.498647 38 H 3.779320 1.924604 4.053501 9.705164 1.932045 39 H 5.262971 3.549458 4.946770 11.503291 2.706995 40 H 7.578358 6.047561 5.742860 15.050591 4.727331 41 H 7.568408 5.299456 5.827935 13.969141 4.711576 42 H 6.398544 3.226009 2.151714 12.878710 4.001149 43 H 3.357428 7.318999 8.674752 7.741895 5.824654 44 H 7.098091 2.102355 2.148974 11.892349 4.950476 45 H 4.104285 8.276821 9.910796 5.632042 7.117893 46 H 2.445606 5.776129 7.936661 5.652445 4.823388 47 H 5.841745 9.677719 11.461574 3.490393 8.904959 48 H 4.841541 7.667968 9.824940 3.492912 7.224414 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069018 0.000000 15 C 1.504463 2.902762 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822143 4.485581 17 C 3.566687 3.637830 1.396221 3.624630 4.913289 18 C 3.671562 4.440630 5.902385 4.274313 2.218422 19 C 4.436256 4.400037 2.450183 4.840657 5.823008 20 C 4.740656 4.802541 2.440860 4.679549 6.165780 21 C 4.893963 2.531337 3.604561 6.108629 5.428067 22 C 3.911239 4.570737 6.186444 4.755029 2.436640 23 C 5.068376 5.084473 2.796288 5.177996 6.524049 24 C 4.936317 5.562519 7.038340 5.324937 3.581464 25 C 5.633628 3.474077 4.211846 6.558672 6.141967 26 C 6.165916 6.696814 8.332072 6.600566 4.727168 27 C 5.215387 5.817284 7.052347 5.366731 4.118162 28 C 7.356755 7.825365 9.435242 7.674175 5.974063 29 C 6.577237 7.084531 8.321774 6.637818 5.503193 30 C 7.538502 7.999615 9.435865 7.695179 6.303438 31 C 8.912708 9.321980 10.734805 9.000609 7.713839 32 H 1.094529 2.815317 2.630518 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145816 2.576954 34 H 2.761206 1.090013 2.831089 4.230370 3.117175 35 H 2.163892 4.179225 3.540487 1.090952 2.740790 36 H 2.170751 4.235654 2.695543 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718604 38 H 3.219251 2.407960 2.730382 3.777451 3.744233 39 H 3.755431 3.871271 2.129542 3.635113 4.939402 40 H 5.147264 5.084137 3.426236 5.618050 6.463667 41 H 5.624589 5.710976 3.426277 5.385973 7.023880 42 H 5.083037 2.871313 3.912426 6.384230 5.611319 43 H 4.945782 5.447434 7.187879 5.796371 3.496763 44 H 6.481320 4.457014 5.009792 7.273818 6.979393 45 H 6.352775 6.869947 8.599339 6.909117 4.857629 46 H 4.561160 5.220613 6.206738 4.603903 3.709167 47 H 8.296817 8.726552 10.419207 8.650243 6.871339 48 H 7.040625 7.519428 8.571985 6.966018 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811436 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733840 4.287327 6.818549 4.491414 4.968072 22 C 6.653077 7.288284 1.372840 8.005446 8.554119 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910823 7.791057 1.469612 9.261221 9.159364 25 C 4.869837 4.320252 7.246778 5.536076 5.045449 26 C 9.122221 9.148233 2.509674 10.487175 10.513420 27 C 8.110662 7.571621 2.480084 9.410864 8.942286 28 C 10.317358 10.141863 3.778320 11.674596 11.519784 29 C 9.431105 8.739457 3.759510 10.714068 10.099493 30 C 10.461360 9.964246 4.270471 11.783230 11.337533 31 C 11.806508 11.181526 5.699103 13.113773 12.544874 32 H 2.737059 3.849678 4.306280 3.965774 4.815739 33 H 4.135069 4.487945 3.618204 5.466191 5.743631 34 H 2.891709 4.126896 4.774096 4.169125 5.121121 35 H 4.555597 3.838181 4.085089 5.574599 4.989611 36 H 3.359758 2.996231 5.340805 4.140525 3.838751 37 H 4.536606 4.625542 4.294857 5.497349 5.570176 38 H 4.016866 2.900669 4.922068 5.071810 4.220002 39 H 3.351165 1.084190 6.602250 3.866676 2.148880 40 H 2.152527 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915041 3.399936 1.084103 42 H 3.662444 4.779943 7.091284 4.347820 5.340074 43 H 7.571435 8.327539 2.219110 8.913147 9.580145 44 H 5.756530 4.869182 7.952478 6.317570 5.499389 45 H 9.245047 9.539778 2.743337 10.612906 10.879460 46 H 7.347877 6.611953 2.666417 8.602746 7.970699 47 H 11.248747 11.171918 4.654449 12.614971 12.548746 48 H 9.771347 8.822316 4.627364 10.999186 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035097 8.843290 0.000000 24 C 7.812758 2.537657 9.795541 0.000000 25 C 2.088218 7.656705 5.589192 7.941022 0.000000 26 C 8.862151 3.026625 11.096589 1.402549 9.064188 27 C 7.970294 3.773519 9.753601 1.402124 7.743897 28 C 9.899379 4.409308 12.200115 2.423994 9.888187 29 C 9.106710 4.955322 10.987202 2.424555 8.688674 30 C 10.014743 5.216018 12.155834 2.801070 9.721359 31 C 11.241209 6.621024 13.425781 4.229721 10.797923 32 H 4.930321 4.212156 4.836418 5.685530 6.023365 33 H 3.204259 3.815489 6.126466 4.642705 3.869750 34 H 2.645209 4.589949 5.111004 6.037946 4.133856 35 H 6.389539 4.861612 5.729198 4.885448 6.511146 36 H 6.128656 5.779461 4.317191 6.388259 6.558666 37 H 6.990748 4.636527 5.931932 5.351996 7.578437 38 H 3.677783 5.656125 5.121139 5.612110 3.142318 39 H 4.678429 7.270156 3.372959 7.412479 4.269606 40 H 4.999983 8.506784 2.161903 9.977069 6.282064 41 H 5.756044 9.426838 2.144175 9.832049 5.514575 42 H 1.081217 6.932738 5.129911 8.201152 3.147973 43 H 7.601870 1.080651 9.814573 2.947167 8.461390 44 H 3.133818 8.477061 6.176571 8.506105 1.081398 45 H 9.018547 2.730277 11.340666 2.164136 9.447416 46 H 7.359859 4.036576 8.847555 2.145799 7.026714 47 H 10.755760 5.070228 13.190913 3.407444 10.804869 48 H 9.430256 5.897188 11.140180 3.408207 8.785336 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136962 8.072390 7.515524 8.387991 33 H 5.722989 4.951066 6.823980 6.188738 7.029368 34 H 7.064726 6.497839 8.284439 7.805296 8.616581 35 H 6.221864 4.672629 7.160942 5.858482 7.009822 36 H 7.681655 6.353237 8.739100 7.592257 8.704854 37 H 6.510062 5.542046 7.606020 6.792081 7.733683 38 H 6.935826 5.266516 7.790153 6.342463 7.536074 39 H 8.799222 7.013723 9.684891 8.089074 9.373508 40 H 11.144198 10.235132 12.380571 11.565761 12.578997 41 H 11.211393 9.484433 12.144823 10.563662 11.854738 42 H 9.182175 8.519852 10.299950 9.712330 10.546041 43 H 2.919662 4.319351 4.254878 5.319406 5.297120 44 H 9.628445 8.158948 10.340791 8.982304 10.048137 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346606 3.260656 0.000000 34 H 9.978197 2.602796 1.779958 0.000000 35 H 8.251222 3.058823 4.252126 4.736965 0.000000 36 H 9.983266 2.498963 4.712839 4.525489 1.776459 37 H 9.042102 2.476303 4.854057 4.871677 1.774444 38 H 8.703404 4.031756 2.589333 3.459933 3.477963 39 H 10.522050 4.307739 4.524259 4.585402 3.528853 40 H 13.936287 4.492665 6.144199 4.648948 6.446955 41 H 12.999034 5.794681 6.597298 6.122059 5.549807 42 H 11.818871 4.889790 3.589305 2.545014 6.822219 43 H 6.631456 5.145562 4.654386 5.370169 5.918756 44 H 11.027792 6.955230 4.763435 5.186011 7.107037 45 H 4.580329 6.837423 5.915359 7.075631 6.690420 46 H 4.597039 5.568306 4.474467 5.998718 3.809641 47 H 2.673509 8.950712 7.707122 9.120087 8.182334 48 H 2.674384 8.044782 6.687229 8.335692 6.072860 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978525 4.812850 0.000000 39 H 3.147072 4.691989 2.415590 0.000000 40 H 4.946905 6.145429 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770413 2.500500 4.298466 42 H 6.392506 7.163943 4.507650 5.346101 4.635656 43 H 6.816075 5.598827 6.649532 8.330688 9.346450 44 H 7.242019 8.324911 3.666387 4.653237 7.098185 45 H 7.995470 6.727389 7.455561 9.302903 11.180918 46 H 5.518102 4.924060 4.365814 5.997852 9.479427 47 H 9.726745 8.522580 8.816975 10.741545 13.283005 48 H 7.835542 7.201508 6.436721 8.065939 11.908748 41 42 43 44 45 41 H 0.000000 42 H 6.217508 0.000000 43 H 10.472022 7.596055 0.000000 44 H 5.778457 4.165007 9.283871 0.000000 45 H 11.649218 9.215882 2.257401 10.094253 0.000000 46 H 8.466179 7.973274 4.789501 7.416748 4.295727 47 H 13.195565 11.109050 4.704658 11.264513 2.453954 48 H 10.508266 10.125153 6.341310 8.960230 4.958222 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468118308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1445 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000460 -0.000002441 -0.000001926 2 9 0.000000369 -0.000001814 -0.000000497 3 9 -0.000000259 0.000001110 0.000000355 4 8 -0.000000217 0.000001113 0.000000402 5 7 -0.000000148 -0.000000871 0.000002598 6 7 0.000000398 -0.000000041 -0.000001362 7 7 0.000000144 0.000000290 0.000002899 8 7 0.000000119 -0.000000844 0.000004442 9 7 -0.000000230 0.000002001 -0.000000643 10 6 0.000000047 0.000000013 0.000000173 11 6 0.000000019 -0.000000276 -0.000001224 12 6 0.000000132 -0.000000963 0.000001137 13 6 -0.000000217 0.000000360 -0.000000006 14 6 -0.000000053 0.000000751 -0.000002310 15 6 0.000000092 -0.000001023 -0.000001005 16 6 0.000000029 -0.000000734 0.000000149 17 6 -0.000000213 0.000001576 0.000000643 18 6 -0.000000042 -0.000000987 -0.000001437 19 6 0.000000356 -0.000000368 0.000000237 20 6 -0.000000452 0.000001846 0.000000555 21 6 0.000000191 -0.000001479 0.000003295 22 6 0.000000660 -0.000002281 -0.000001531 23 6 -0.000000227 0.000000906 0.000000016 24 6 0.000000175 -0.000000321 -0.000001213 25 6 -0.000000517 0.000000191 0.000004396 26 6 0.000000300 -0.000001100 -0.000001375 27 6 -0.000000200 0.000000979 -0.000000872 28 6 0.000000206 -0.000000514 -0.000001165 29 6 -0.000000302 0.000001584 -0.000000657 30 6 -0.000000089 0.000000873 -0.000000968 31 6 -0.000000419 0.000001388 -0.000000651 32 1 0.000000258 -0.000001044 -0.000001631 33 1 0.000000162 -0.000001153 0.000001192 34 1 0.000000340 -0.000002028 0.000000788 35 1 -0.000000235 0.000001663 -0.000001936 36 1 -0.000000134 0.000001289 -0.000002182 37 1 -0.000000017 0.000000593 -0.000003216 38 1 -0.000000269 0.000001291 0.000001504 39 1 -0.000000457 0.000002316 0.000000713 40 1 0.000000169 -0.000001185 -0.000000234 41 1 -0.000000595 0.000002838 0.000000735 42 1 0.000000339 -0.000002372 0.000002930 43 1 0.000000650 -0.000003053 -0.000001836 44 1 -0.000000317 0.000000917 0.000004965 45 1 0.000000451 -0.000002068 -0.000001839 46 1 -0.000000238 0.000001509 -0.000000571 47 1 0.000000262 -0.000001015 -0.000001519 48 1 -0.000000482 0.000002581 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000057 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= 4.18D-11 DEPred=-1.35D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00227 0.00282 0.00364 0.00538 Eigenvalues --- 0.00564 0.00984 0.01241 0.01478 0.01538 Eigenvalues --- 0.01808 0.01903 0.01960 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02165 0.02175 0.02186 Eigenvalues --- 0.02190 0.02207 0.02211 0.02228 0.02241 Eigenvalues --- 0.02253 0.02269 0.02278 0.02296 0.02471 Eigenvalues --- 0.02520 0.02554 0.02897 0.03185 0.03893 Eigenvalues --- 0.04826 0.04950 0.05514 0.05616 0.05699 Eigenvalues --- 0.05777 0.05848 0.06501 0.06649 0.06802 Eigenvalues --- 0.07458 0.08086 0.08541 0.09339 0.12369 Eigenvalues --- 0.14324 0.14677 0.15727 0.15961 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16062 0.16078 0.16197 0.16862 0.17371 Eigenvalues --- 0.17632 0.18878 0.20121 0.21996 0.22330 Eigenvalues --- 0.22735 0.22999 0.23422 0.23820 0.24165 Eigenvalues --- 0.24387 0.24689 0.24928 0.24994 0.25042 Eigenvalues --- 0.25057 0.25667 0.25863 0.26503 0.27326 Eigenvalues --- 0.28160 0.28764 0.29538 0.30368 0.31348 Eigenvalues --- 0.32478 0.32987 0.33952 0.34453 0.34502 Eigenvalues --- 0.34514 0.34609 0.34803 0.35076 0.35205 Eigenvalues --- 0.35395 0.35409 0.35453 0.35529 0.35542 Eigenvalues --- 0.35584 0.35627 0.35796 0.35937 0.36037 Eigenvalues --- 0.36419 0.41286 0.41903 0.42478 0.42720 Eigenvalues --- 0.42985 0.44791 0.45054 0.45932 0.46162 Eigenvalues --- 0.46733 0.46987 0.47614 0.47672 0.47833 Eigenvalues --- 0.48575 0.48925 0.49596 0.50255 0.52566 Eigenvalues --- 0.53525 0.54182 0.56382 0.57064 0.61231 Eigenvalues --- 0.64327 0.66743 1.26772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.97759505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33753 0.66247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11088 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 0.00000 -0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 0.00000 -0.00000 1.92739 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0.00000 -0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 -0.00000 0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 0.00000 2.10035 A80 2.09195 0.00000 -0.00000 0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 -0.00000 0.00000 -0.00000 3.13353 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.027571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706912 2.571205 2 9 0 -3.564565 -1.105310 1.741173 3 9 0 -7.000138 -1.093521 -1.430078 4 8 0 -0.861769 0.275482 -1.258434 5 7 0 -2.122301 2.034146 0.721358 6 7 0 1.547172 -1.025370 0.236489 7 7 0 -1.818826 2.733223 -0.392184 8 7 0 -3.501153 3.733174 0.724248 9 7 0 8.640337 0.951422 -1.672327 10 6 0 -1.551566 -0.214002 -0.138220 11 6 0 -0.886397 -1.566806 0.263281 12 6 0 -1.423456 0.801867 1.019787 13 6 0 -3.028292 -0.454900 -0.473744 14 6 0 -0.802941 -2.518191 -0.931495 15 6 0 0.476647 -1.387763 0.874399 16 6 0 -3.962204 -0.885173 0.468909 17 6 0 -3.505774 -0.253417 -1.770220 18 6 0 2.647600 -0.971234 1.061109 19 6 0 -5.297948 -1.106800 0.179773 20 6 0 -4.837868 -0.462830 -2.111784 21 6 0 -3.127352 2.640805 1.370088 22 6 0 2.399824 -1.308858 2.368514 23 6 0 -5.713307 -0.886414 -1.124682 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675508 3.740230 -0.346815 26 6 0 5.121651 -0.596158 1.253084 27 6 0 4.007542 -0.140609 -0.839268 28 6 0 6.330160 -0.206273 0.701554 29 6 0 5.211342 0.250919 -1.402117 30 6 0 6.381968 0.221143 -0.632894 31 6 0 7.627023 0.623699 -1.206336 32 1 0 -1.531041 -2.011383 1.027989 33 1 0 -0.364666 1.030350 1.166964 34 1 0 -1.837363 0.404581 1.946595 35 1 0 -0.144506 -2.104964 -1.696925 36 1 0 -1.792996 -2.678373 -1.366030 37 1 0 -0.405638 -3.485388 -0.613000 38 1 0 -1.054405 1.230723 -1.320759 39 1 0 -2.797409 0.069849 -2.524666 40 1 0 -5.986399 -1.439283 0.947414 41 1 0 -5.196563 -0.303456 -3.122336 42 1 0 -3.541981 2.262170 2.294074 43 1 0 3.082640 -1.341131 3.205489 44 1 0 -2.695527 4.502740 -1.113366 45 1 0 5.102671 -0.932027 2.284621 46 1 0 3.095829 -0.119902 -1.425677 47 1 0 7.237120 -0.232978 1.296009 48 1 0 5.251781 0.581311 -2.434652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065158 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708536 3.119297 4.802163 7 N 5.923246 4.725797 6.524354 2.776119 1.349364 8 N 7.145678 4.944601 6.338848 4.780481 2.188135 9 N 9.346871 12.839071 15.775453 9.535105 11.078646 10 C 3.854551 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662772 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387510 5.647981 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651440 21 C 5.946708 3.789754 6.065030 4.199613 1.341273 22 C 1.711199 6.000744 10.140757 5.128633 5.859899 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182872 6.602917 25 C 7.064439 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714804 12.425155 6.547426 7.725028 27 C 4.970870 8.057675 11.064634 4.905000 6.688803 28 C 6.075239 9.989728 13.528781 7.469772 8.744368 29 C 6.288260 9.419988 12.285298 6.074861 7.840368 30 C 6.762082 10.311605 13.470138 7.270900 8.800203 31 C 8.186766 11.701663 14.729315 8.496091 10.037663 32 H 2.769123 2.337695 6.065936 3.302333 4.099990 33 H 3.271456 3.889745 7.435385 2.588337 2.072547 34 H 3.395941 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951427 6.934977 2.524533 5.185750 36 H 4.785602 3.907390 5.443362 3.099035 5.164637 37 H 3.825300 4.602795 7.062299 3.843017 5.932344 38 H 5.198614 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448803 42 H 5.850980 3.412643 6.090059 4.873476 2.130944 43 H 2.446807 6.810666 11.100099 6.172391 6.682426 44 H 7.999589 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041723 7.965060 46 H 4.899611 7.440485 10.142806 3.980815 6.039749 47 H 6.775535 10.845991 14.521418 8.507392 9.647219 48 H 7.111893 9.900008 12.406601 6.233179 8.151577 6 7 8 9 10 6 N 0.000000 7 N 5.084506 0.000000 8 N 6.954656 2.253119 0.000000 9 N 7.606857 10.686799 12.684538 0.000000 10 C 3.225043 2.970196 4.486083 10.372395 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574491 2.424895 3.605098 10.418722 1.545763 13 C 4.665270 3.410805 4.381636 11.814028 1.533405 14 C 3.019228 5.375893 7.007238 10.087743 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292824 4.648321 12.914411 2.574927 17 C 5.491362 3.696592 4.702690 12.206114 2.546351 18 C 1.376179 5.981975 7.749328 6.861572 4.432243 19 C 6.845839 5.213176 5.191365 14.210642 3.864400 20 C 6.826388 4.720847 5.237970 13.559323 3.841439 21 C 6.047898 2.196904 1.322916 12.271463 3.592774 22 C 2.313636 6.461957 7.933929 7.770538 4.805820 23 C 7.388278 5.367057 5.445434 14.481182 4.329588 24 C 2.452006 6.698597 8.599575 5.392198 5.541384 25 C 6.393920 1.322884 1.352374 11.729568 4.116152 26 C 3.740933 7.871589 9.663101 4.830547 6.827414 27 C 2.827274 6.511940 8.592513 4.832112 5.603618 28 C 4.874852 8.731717 10.591246 3.508915 7.926341 29 C 4.211898 7.523634 9.620556 3.510231 6.895688 30 C 5.068025 8.580298 10.576024 2.591131 7.960843 31 C 6.462643 9.712723 11.714618 1.162478 9.278421 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957515 2.728608 4.163989 9.442344 2.158854 34 H 4.052691 3.300425 3.916868 11.098551 2.193349 35 H 2.786645 5.283347 7.156327 9.301374 2.825795 36 H 4.056749 5.498583 6.956651 11.050957 2.763861 37 H 3.253735 6.380986 7.967313 10.130998 3.498647 38 H 3.779310 1.924603 4.053503 9.705134 1.932045 39 H 5.262972 3.549460 4.946781 11.503291 2.706995 40 H 7.578353 6.047561 5.742870 15.050579 4.727331 41 H 7.568410 5.299458 5.827949 13.969146 4.711577 42 H 6.398520 3.226009 2.151714 12.878636 4.001154 43 H 3.357428 7.319015 8.674760 7.741891 5.824661 44 H 7.098071 2.102355 2.148974 11.892271 4.950476 45 H 4.104281 8.276863 9.910835 5.632042 7.117906 46 H 2.445610 5.776008 7.936533 5.652445 4.823348 47 H 5.841744 9.677732 11.461578 3.490392 8.904963 48 H 4.841544 7.667848 9.824803 3.492912 7.224379 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562495 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696814 8.332074 6.600560 4.727166 27 C 5.215390 5.817223 7.052330 5.366764 4.118164 28 C 7.356754 7.825355 9.435241 7.674174 5.974062 29 C 6.577241 7.084469 8.321757 6.637851 5.503194 30 C 7.538502 7.999577 9.435856 7.695196 6.303438 31 C 8.912709 9.321938 10.734794 9.000628 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352770 6.869972 8.599348 6.909093 4.857625 46 H 4.561166 5.220526 6.206712 4.603957 3.709169 47 H 8.296815 8.726555 10.419211 8.650235 6.871338 48 H 7.040630 7.519347 8.571961 6.966064 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287336 6.818531 4.491423 4.968083 22 C 6.653075 7.288289 1.372841 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910815 7.791058 1.469612 9.261214 9.159365 25 C 4.869840 4.320258 7.246765 5.536080 5.045456 26 C 9.122218 9.148239 2.509674 10.487172 10.513426 27 C 8.110644 7.571612 2.480084 9.410851 8.942281 28 C 10.317354 10.141868 3.778319 11.674592 11.519789 29 C 9.431086 8.739449 3.759510 10.714054 10.099489 30 C 10.461348 9.964244 4.270470 11.783221 11.337533 31 C 11.806494 11.181522 5.699102 13.113763 12.544874 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121120 35 H 4.555606 3.838192 4.085089 5.574611 4.989625 36 H 3.359767 2.996229 5.340807 4.140536 3.838753 37 H 4.536607 4.625541 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779955 7.091263 4.347832 5.340087 43 H 7.571432 8.327544 2.219110 8.913143 9.580148 44 H 5.756532 4.869187 7.952467 6.317574 5.499395 45 H 9.245050 9.539788 2.743336 10.612907 10.879468 46 H 7.347852 6.611936 2.666417 8.602728 7.970690 47 H 11.248747 11.171926 4.654449 12.614970 12.548753 48 H 9.771323 8.822301 4.627364 10.999169 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812723 2.537657 9.795538 0.000000 25 C 2.088218 7.656716 5.589198 7.940992 0.000000 26 C 8.862148 3.026626 11.096590 1.402549 9.064194 27 C 7.970209 3.773517 9.753594 1.402124 7.743809 28 C 9.899361 4.409307 12.200116 2.423994 9.888176 29 C 9.106619 4.955320 10.987195 2.424555 8.688576 30 C 10.014683 5.216016 12.155831 2.801069 9.721300 31 C 11.241141 6.621022 13.425777 4.229721 10.797855 32 H 4.930324 4.212156 4.836413 5.685531 6.023366 33 H 3.204257 3.815498 6.126466 4.642675 3.869750 34 H 2.645209 4.589951 5.111002 6.037921 4.133856 35 H 6.389544 4.861604 5.729212 4.885454 6.511149 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990752 4.636521 5.931933 5.352016 7.578437 38 H 3.677784 5.656139 5.121140 5.612100 3.142318 39 H 4.678438 7.270163 3.372959 7.412482 4.269612 40 H 4.999992 8.506778 2.161903 9.977061 6.282068 41 H 5.756056 9.426843 2.144175 9.832054 5.514583 42 H 1.081217 6.932736 5.129924 8.201115 3.147972 43 H 7.601876 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477073 6.176577 8.506076 1.081398 45 H 9.018580 2.730278 11.340670 2.164135 9.447460 46 H 7.359742 4.036574 8.847543 2.145799 7.026585 47 H 10.755761 5.070228 13.190916 3.407444 10.804880 48 H 9.430135 5.897186 11.140170 3.408207 8.785200 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722990 4.950991 6.823968 6.188663 7.029322 34 H 7.064723 6.497783 8.284426 7.805237 8.616543 35 H 6.221853 4.672662 7.160938 5.858516 7.009836 36 H 7.681648 6.353264 8.739099 7.592286 8.704868 37 H 6.510057 5.542103 7.606026 6.792140 7.733717 38 H 6.935837 5.266469 7.790155 6.342415 7.536051 39 H 8.799231 7.013717 9.684899 8.089067 9.373509 40 H 11.144194 10.235118 12.380565 11.565746 12.578986 41 H 11.211401 9.484433 12.144832 10.563663 11.854742 42 H 9.182168 8.519770 10.299928 9.712241 10.545980 43 H 2.919663 4.319347 4.254877 5.319401 5.297117 44 H 9.628454 8.158858 10.340782 8.982202 10.048077 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346556 3.260658 0.000000 34 H 9.978155 2.602797 1.779958 0.000000 35 H 8.251238 3.058822 4.252120 4.736963 0.000000 36 H 9.983282 2.498965 4.712835 4.525490 1.776459 37 H 9.042139 2.476301 4.854054 4.871675 1.774444 38 H 8.703376 4.031755 2.589335 3.459932 3.477963 39 H 10.522049 4.307734 4.524260 4.585401 3.528862 40 H 13.936276 4.492661 6.144198 4.648945 6.446967 41 H 12.999039 5.794675 6.597300 6.122058 5.549821 42 H 11.818803 4.889796 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654399 5.370173 5.918748 44 H 11.027721 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837417 5.915391 7.075652 6.690392 46 H 4.597039 5.568313 4.474360 5.998641 3.809701 47 H 2.673509 8.950710 7.707126 9.120087 8.182322 48 H 2.674384 8.044789 6.687133 8.335618 6.072909 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946918 6.145432 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392517 7.163948 4.507652 5.346111 4.635669 43 H 6.816071 5.598820 6.649549 8.330697 9.346443 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995448 6.727357 7.455591 9.302917 11.180917 46 H 5.518146 4.924146 4.365735 5.997837 9.479409 47 H 9.726736 8.522572 8.816988 10.741557 13.283002 48 H 7.835583 7.201586 6.436651 8.065926 11.908730 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472027 7.596056 0.000000 44 H 5.778465 4.165007 9.283887 0.000000 45 H 11.649227 9.215910 2.257407 10.094301 0.000000 46 H 8.466175 7.973164 4.789496 7.416615 4.295727 47 H 13.195575 11.109046 4.704659 11.264528 2.453955 48 H 10.508264 10.125037 6.341305 8.960084 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473508762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3028 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000557 -0.000002509 -0.000001712 2 9 0.000000364 -0.000001863 -0.000000320 3 9 -0.000000268 0.000001109 0.000000312 4 8 -0.000000259 0.000001182 0.000000524 5 7 -0.000000065 -0.000000773 0.000002589 6 7 0.000000160 -0.000000185 -0.000001254 7 7 -0.000000111 0.000000261 0.000003088 8 7 -0.000000035 -0.000000940 0.000004490 9 7 -0.000000353 0.000001932 -0.000000596 10 6 -0.000000086 0.000000042 0.000000189 11 6 0.000000056 -0.000000291 -0.000001330 12 6 0.000000164 -0.000001084 0.000001135 13 6 -0.000000134 0.000000316 0.000000172 14 6 -0.000000074 0.000000870 -0.000002251 15 6 0.000000201 -0.000000876 -0.000001310 16 6 0.000000178 -0.000000589 -0.000000167 17 6 -0.000000223 0.000001575 0.000000632 18 6 0.000000205 -0.000000963 -0.000001372 19 6 0.000000118 -0.000000408 0.000000057 20 6 -0.000000348 0.000001883 0.000000495 21 6 0.000000213 -0.000001500 0.000003217 22 6 0.000000496 -0.000002243 -0.000001629 23 6 -0.000000209 0.000000851 0.000000306 24 6 0.000000134 -0.000000346 -0.000001195 25 6 -0.000000205 0.000000263 0.000004205 26 6 0.000000217 -0.000001051 -0.000001450 27 6 -0.000000168 0.000000934 -0.000000777 28 6 0.000000138 -0.000000464 -0.000001253 29 6 -0.000000288 0.000001541 -0.000000671 30 6 -0.000000129 0.000000848 -0.000000899 31 6 -0.000000208 0.000001475 -0.000000741 32 1 0.000000286 -0.000001091 -0.000001593 33 1 0.000000179 -0.000001171 0.000001170 34 1 0.000000368 -0.000001981 0.000000794 35 1 -0.000000245 0.000001629 -0.000001936 36 1 -0.000000136 0.000001254 -0.000002195 37 1 0.000000022 0.000000557 -0.000003249 38 1 -0.000000274 0.000001243 0.000001474 39 1 -0.000000491 0.000002346 0.000000674 40 1 0.000000220 -0.000001180 -0.000000213 41 1 -0.000000587 0.000002845 0.000000735 42 1 0.000000363 -0.000002383 0.000002913 43 1 0.000000637 -0.000003043 -0.000001816 44 1 -0.000000376 0.000000986 0.000004980 45 1 0.000000464 -0.000002052 -0.000001787 46 1 -0.000000257 0.000001488 -0.000000613 47 1 0.000000261 -0.000001005 -0.000001491 48 1 -0.000000470 0.000002558 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001362 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 0.000000025 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= -6.14D-11 DEPred=-3.03D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00185 0.00289 0.00365 0.00554 Eigenvalues --- 0.00582 0.00985 0.01253 0.01496 0.01535 Eigenvalues --- 0.01807 0.01907 0.01974 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02170 0.02176 0.02186 Eigenvalues --- 0.02192 0.02209 0.02211 0.02234 0.02241 Eigenvalues --- 0.02252 0.02270 0.02279 0.02296 0.02475 Eigenvalues --- 0.02521 0.02556 0.02897 0.03167 0.03905 Eigenvalues --- 0.04876 0.04968 0.05523 0.05620 0.05699 Eigenvalues --- 0.05785 0.05852 0.06527 0.06652 0.06814 Eigenvalues --- 0.07477 0.08145 0.08556 0.09351 0.12528 Eigenvalues --- 0.14646 0.14883 0.15752 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16062 0.16081 0.16222 0.16871 0.17354 Eigenvalues --- 0.17686 0.18921 0.20074 0.21997 0.22342 Eigenvalues --- 0.22756 0.23100 0.23429 0.23939 0.24187 Eigenvalues --- 0.24406 0.24689 0.24938 0.24996 0.25077 Eigenvalues --- 0.25086 0.25679 0.25865 0.26512 0.27332 Eigenvalues --- 0.28231 0.28784 0.29552 0.30464 0.31395 Eigenvalues --- 0.32543 0.33021 0.34043 0.34455 0.34510 Eigenvalues --- 0.34527 0.34616 0.34802 0.35103 0.35301 Eigenvalues --- 0.35405 0.35410 0.35462 0.35532 0.35549 Eigenvalues --- 0.35598 0.35629 0.35802 0.35947 0.36046 Eigenvalues --- 0.36423 0.41326 0.41924 0.42512 0.42797 Eigenvalues --- 0.42996 0.44966 0.45162 0.45921 0.46198 Eigenvalues --- 0.46744 0.47024 0.47613 0.47673 0.47874 Eigenvalues --- 0.48596 0.48957 0.49566 0.50291 0.52609 Eigenvalues --- 0.53578 0.54261 0.56496 0.57084 0.61255 Eigenvalues --- 0.64414 0.66714 1.26936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.04213122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67578 0.32422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 -0.00000 0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -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 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.382807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706908 2.571203 2 9 0 -3.564565 -1.105315 1.741170 3 9 0 -7.000137 -1.093522 -1.430082 4 8 0 -0.861770 0.275488 -1.258431 5 7 0 -2.122305 2.034145 0.721365 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818831 2.733226 -0.392175 8 7 0 -3.501160 3.733170 0.724259 9 7 0 8.640342 0.951408 -1.672330 10 6 0 -1.551566 -0.214000 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423458 0.801867 1.019791 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802939 -2.518186 -0.931501 15 6 0 0.476648 -1.387761 0.874396 16 6 0 -3.962203 -0.885175 0.468907 17 6 0 -3.505773 -0.253412 -1.770220 18 6 0 2.647600 -0.971231 1.061108 19 6 0 -5.297947 -1.106803 0.179770 20 6 0 -4.837867 -0.462826 -2.111785 21 6 0 -3.127358 2.640801 1.370096 22 6 0 2.399824 -1.308854 2.368513 23 6 0 -5.713306 -0.886414 -1.124684 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675514 3.740231 -0.346804 26 6 0 5.121648 -0.596137 1.253090 27 6 0 4.007549 -0.140632 -0.839277 28 6 0 6.330159 -0.206256 0.701559 29 6 0 5.211349 0.250892 -1.402126 30 6 0 6.381972 0.221136 -0.632896 31 6 0 7.627027 0.623688 -1.206339 32 1 0 -1.531040 -2.011384 1.027985 33 1 0 -0.364668 1.030351 1.166968 34 1 0 -1.837365 0.404577 1.946597 35 1 0 -0.144504 -2.104956 -1.696930 36 1 0 -1.792993 -2.678368 -1.366036 37 1 0 -0.405635 -3.485383 -0.613009 38 1 0 -1.054407 1.230729 -1.320754 39 1 0 -2.797409 0.069857 -2.524665 40 1 0 -5.986398 -1.439289 0.947410 41 1 0 -5.196562 -0.303449 -3.122337 42 1 0 -3.541986 2.262162 2.294080 43 1 0 3.082639 -1.341127 3.205488 44 1 0 -2.695535 4.502743 -1.113353 45 1 0 5.102665 -0.931986 2.284633 46 1 0 3.095839 -0.119941 -1.425691 47 1 0 7.237115 -0.232944 1.296020 48 1 0 5.251792 0.581265 -2.434667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065152 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119299 4.802167 7 N 5.923241 4.725796 6.524353 2.776120 1.349364 8 N 7.145672 4.944600 6.338846 4.780481 2.188135 9 N 9.346871 12.839075 15.775456 9.535110 11.078658 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662767 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964929 4.387511 5.647983 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946702 3.789753 6.065029 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122762 5.182873 6.602921 25 C 7.064434 5.350641 6.575790 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547424 7.725022 27 C 4.970870 8.057681 11.064637 4.905009 6.688823 28 C 6.075239 9.989727 13.528781 7.469771 8.744366 29 C 6.288261 9.419994 12.285301 6.074869 7.840389 30 C 6.762082 10.311607 13.470140 7.270904 8.800213 31 C 8.186766 11.701666 14.729317 8.496095 10.037674 32 H 2.769124 2.337695 6.065937 3.302333 4.099990 33 H 3.271451 3.889745 7.435385 2.588337 2.072547 34 H 3.395935 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951426 6.934977 2.524533 5.185750 36 H 4.785604 3.907389 5.443361 3.099036 5.164637 37 H 3.825304 4.602794 7.062299 3.843017 5.932344 38 H 5.198611 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850974 3.412642 6.090058 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172389 6.682423 44 H 7.999584 6.352467 7.067397 4.610144 3.128699 45 H 4.432395 8.685981 12.661082 7.041717 7.965044 46 H 4.899611 7.440494 10.142810 3.980830 6.039781 47 H 6.775534 10.845989 14.521418 8.507389 9.647210 48 H 7.111893 9.900016 12.406605 6.233191 8.151607 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686813 12.684554 0.000000 10 C 3.225045 2.970196 4.486083 10.372399 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418730 1.545763 13 C 4.665272 3.410805 4.381636 11.814031 1.533405 14 C 3.019226 5.375894 7.007238 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648320 12.914414 2.574927 17 C 5.491363 3.696591 4.702688 12.206117 2.546351 18 C 1.376179 5.981977 7.749330 6.861573 4.432244 19 C 6.845840 5.213175 5.191363 14.210645 3.864400 20 C 6.826389 4.720846 5.237968 13.559325 3.841438 21 C 6.047902 2.196904 1.322915 12.271478 3.592773 22 C 2.313636 6.461954 7.933926 7.770539 4.805819 23 C 7.388279 5.367057 5.445432 14.481185 4.329588 24 C 2.452006 6.698603 8.599580 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729585 4.116152 26 C 3.740934 7.871582 9.663094 4.830547 6.827412 27 C 2.827273 6.511963 8.592537 4.832112 5.603626 28 C 4.874852 8.731715 10.591243 3.508915 7.926341 29 C 4.211897 7.523657 9.620582 3.510231 6.895695 30 C 5.068025 8.580309 10.576037 2.591131 7.960846 31 C 6.462643 9.712736 11.714633 1.162478 9.278425 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957519 2.728608 4.163989 9.442354 2.158854 34 H 4.052694 3.300425 3.916868 11.098558 2.193349 35 H 2.786644 5.283347 7.156327 9.301370 2.825795 36 H 4.056748 5.498584 6.956650 11.050954 2.763861 37 H 3.253732 6.380986 7.967312 10.130991 3.498647 38 H 3.779313 1.924604 4.053503 9.705142 1.932045 39 H 5.262973 3.549460 4.946780 11.503294 2.706995 40 H 7.578354 6.047560 5.742868 15.050581 4.727331 41 H 7.568411 5.299457 5.827948 13.969149 4.711577 42 H 6.398523 3.226009 2.151714 12.878649 4.001154 43 H 3.357428 7.319012 8.674757 7.741892 5.824659 44 H 7.098076 2.102355 2.148974 11.892289 4.950476 45 H 4.104283 8.276846 9.910815 5.632042 7.117900 46 H 2.445608 5.776045 7.936570 5.652445 4.823360 47 H 5.841745 9.677723 11.461568 3.490392 8.904961 48 H 4.841543 7.667882 9.824840 3.492912 7.224389 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562499 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696809 8.332073 6.600564 4.727167 27 C 5.215389 5.817238 7.052336 5.366755 4.118163 28 C 7.356754 7.825353 9.435241 7.674177 5.974062 29 C 6.577240 7.084485 8.321763 6.637842 5.503194 30 C 7.538502 7.999584 9.435858 7.695193 6.303438 31 C 8.912709 9.321946 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179223 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945783 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352772 6.869960 8.599344 6.909103 4.857626 46 H 4.561164 5.220551 6.206721 4.603941 3.709169 47 H 8.296816 8.726549 10.419209 8.650240 6.871338 48 H 7.040629 7.519368 8.571969 6.966051 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287336 6.818533 4.491422 4.968082 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159366 25 C 4.869839 4.320257 7.246768 5.536079 5.045455 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110650 7.571617 2.480084 9.410855 8.942285 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431092 8.739453 3.759510 10.714058 10.099493 30 C 10.461350 9.964246 4.270470 11.783223 11.337535 31 C 11.806497 11.181525 5.699103 13.113766 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891707 4.126895 4.774081 4.169122 5.121120 35 H 4.555606 3.838192 4.085089 5.574611 4.989624 36 H 3.359767 2.996230 5.340807 4.140535 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779954 7.091265 4.347831 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580147 44 H 5.756531 4.869186 7.952469 6.317573 5.499394 45 H 9.245046 9.539785 2.743337 10.612904 10.879466 46 H 7.347860 6.611944 2.666417 8.602735 7.970696 47 H 11.248745 11.171925 4.654449 12.614969 12.548752 48 H 9.771330 8.822308 4.627364 10.999175 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812728 2.537657 9.795540 0.000000 25 C 2.088218 7.656713 5.589196 7.940998 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064187 27 C 7.970231 3.773518 9.753597 1.402124 7.743833 28 C 9.899358 4.409307 12.200116 2.423994 9.888173 29 C 9.106641 4.955321 10.987199 2.424555 8.688602 30 C 10.014694 5.216016 12.155833 2.801069 9.721313 31 C 11.241154 6.621022 13.425780 4.229721 10.797870 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642680 3.869750 34 H 2.645209 4.589948 5.111003 6.037924 4.133856 35 H 6.389544 4.861606 5.729211 4.885453 6.511149 36 H 6.128662 5.779459 4.317199 6.388265 6.558665 37 H 6.990751 4.636523 5.931933 5.352013 7.578437 38 H 3.677785 5.656137 5.121140 5.612103 3.142318 39 H 4.678438 7.270162 3.372959 7.412483 4.269611 40 H 4.999990 8.506778 2.161903 9.977062 6.282067 41 H 5.756055 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932733 5.129923 8.201120 3.147972 43 H 7.601873 1.080651 9.814571 2.947166 8.461401 44 H 3.133818 8.477070 6.176575 8.506082 1.081399 45 H 9.018561 2.730277 11.340668 2.164135 9.447441 46 H 7.359775 4.036575 8.847549 2.145799 7.026624 47 H 10.755752 5.070228 13.190915 3.407444 10.804870 48 H 9.430167 5.897187 11.140175 3.408207 8.785239 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722984 4.951010 6.823966 6.188681 7.029330 34 H 7.064718 6.497796 8.284424 7.805251 8.616549 35 H 6.221858 4.672652 7.160941 5.858506 7.009833 36 H 7.681652 6.353256 8.739101 7.592278 8.704865 37 H 6.510063 5.542088 7.606029 6.792125 7.733711 38 H 6.935833 5.266483 7.790154 6.342429 7.536057 39 H 8.799230 7.013722 9.684899 8.089072 9.373511 40 H 11.144193 10.235122 12.380565 11.565750 12.578988 41 H 11.211400 9.484436 12.144831 10.563666 11.854744 42 H 9.182162 8.519790 10.299925 9.712262 10.545990 43 H 2.919662 4.319348 4.254877 5.319403 5.297118 44 H 9.628447 8.158883 10.340780 8.982230 10.048091 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346565 3.260658 0.000000 34 H 9.978162 2.602797 1.779958 0.000000 35 H 8.251235 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498964 4.712835 4.525490 1.776459 37 H 9.042132 2.476301 4.854055 4.871675 1.774444 38 H 8.703384 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528861 40 H 13.936278 4.492661 6.144199 4.648946 6.446966 41 H 12.999041 5.794676 6.597299 6.122059 5.549820 42 H 11.818815 4.889795 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654396 5.370170 5.918749 44 H 11.027738 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837419 5.915376 7.075640 6.690402 46 H 4.597039 5.568311 4.474389 5.998662 3.809682 47 H 2.673509 8.950711 7.707119 9.120081 8.182327 48 H 2.674384 8.044787 6.687157 8.335636 6.072895 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946918 6.145431 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507653 5.346111 4.635667 43 H 6.816072 5.598822 6.649546 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098187 45 H 7.995457 6.727371 7.455581 9.302914 11.180914 46 H 5.518133 4.924121 4.365760 5.997845 9.479415 47 H 9.726741 8.522580 8.816983 10.741555 13.283000 48 H 7.835571 7.201565 6.436672 8.065933 11.908736 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778463 4.165007 9.283884 0.000000 45 H 11.649226 9.215891 2.257404 10.094281 0.000000 46 H 8.466180 7.973195 4.789498 7.416655 4.295727 47 H 13.195575 11.109037 4.704659 11.264517 2.453955 48 H 10.508269 10.125068 6.341307 8.960127 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472247101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 819. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2340 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2142 1057. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000002506 -0.000001768 2 9 0.000000368 -0.000001860 -0.000000333 3 9 -0.000000215 0.000001117 0.000000329 4 8 -0.000000239 0.000001186 0.000000499 5 7 0.000000042 -0.000000832 0.000002486 6 7 0.000000099 -0.000000173 -0.000001227 7 7 -0.000000169 0.000000299 0.000003086 8 7 -0.000000013 -0.000000843 0.000004399 9 7 -0.000000309 0.000001965 -0.000000611 10 6 -0.000000003 0.000000066 0.000000182 11 6 0.000000116 -0.000000308 -0.000001277 12 6 0.000000163 -0.000001061 0.000001129 13 6 -0.000000074 0.000000335 0.000000178 14 6 -0.000000069 0.000000858 -0.000002244 15 6 0.000000193 -0.000000874 -0.000001306 16 6 0.000000100 -0.000000639 -0.000000010 17 6 -0.000000320 0.000001580 0.000000492 18 6 0.000000201 -0.000000980 -0.000001372 19 6 0.000000093 -0.000000396 0.000000014 20 6 -0.000000391 0.000001860 0.000000539 21 6 0.000000178 -0.000001482 0.000003244 22 6 0.000000502 -0.000002247 -0.000001616 23 6 -0.000000176 0.000000873 0.000000246 24 6 0.000000127 -0.000000349 -0.000001211 25 6 -0.000000215 0.000000214 0.000004259 26 6 0.000000303 -0.000001057 -0.000001447 27 6 -0.000000135 0.000000978 -0.000000836 28 6 0.000000155 -0.000000444 -0.000001389 29 6 -0.000000180 0.000001563 -0.000000585 30 6 -0.000000067 0.000000870 -0.000000926 31 6 -0.000000450 0.000001382 -0.000000634 32 1 0.000000270 -0.000001088 -0.000001594 33 1 0.000000177 -0.000001183 0.000001164 34 1 0.000000349 -0.000002004 0.000000824 35 1 -0.000000239 0.000001636 -0.000001945 36 1 -0.000000153 0.000001252 -0.000002204 37 1 0.000000014 0.000000567 -0.000003249 38 1 -0.000000290 0.000001230 0.000001497 39 1 -0.000000474 0.000002345 0.000000676 40 1 0.000000225 -0.000001174 -0.000000211 41 1 -0.000000570 0.000002839 0.000000763 42 1 0.000000335 -0.000002403 0.000002974 43 1 0.000000655 -0.000003044 -0.000001803 44 1 -0.000000377 0.000000965 0.000005000 45 1 0.000000459 -0.000002085 -0.000001781 46 1 -0.000000272 0.000001508 -0.000000602 47 1 0.000000232 -0.000001033 -0.000001500 48 1 -0.000000493 0.000002576 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000025 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= 2.05D-11 DEPred=-5.38D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00228 0.00282 0.00367 0.00534 Eigenvalues --- 0.00562 0.00983 0.01244 0.01478 0.01540 Eigenvalues --- 0.01808 0.01903 0.01957 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02162 0.02175 0.02186 Eigenvalues --- 0.02190 0.02206 0.02211 0.02229 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02296 0.02470 Eigenvalues --- 0.02519 0.02555 0.02896 0.03191 0.03888 Eigenvalues --- 0.04825 0.04952 0.05513 0.05616 0.05698 Eigenvalues --- 0.05777 0.05850 0.06494 0.06651 0.06796 Eigenvalues --- 0.07461 0.08073 0.08538 0.09336 0.12334 Eigenvalues --- 0.14285 0.14671 0.15742 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16062 0.16079 0.16194 0.16864 0.17363 Eigenvalues --- 0.17630 0.18871 0.20116 0.21994 0.22330 Eigenvalues --- 0.22739 0.22981 0.23423 0.23801 0.24179 Eigenvalues --- 0.24386 0.24695 0.24935 0.24999 0.25061 Eigenvalues --- 0.25082 0.25677 0.25864 0.26492 0.27328 Eigenvalues --- 0.28179 0.28722 0.29548 0.30367 0.31339 Eigenvalues --- 0.32468 0.32992 0.34005 0.34452 0.34499 Eigenvalues --- 0.34522 0.34613 0.34801 0.35089 0.35200 Eigenvalues --- 0.35393 0.35410 0.35454 0.35529 0.35543 Eigenvalues --- 0.35588 0.35628 0.35798 0.35946 0.36036 Eigenvalues --- 0.36427 0.41298 0.41889 0.42486 0.42730 Eigenvalues --- 0.42978 0.44806 0.45091 0.45913 0.46147 Eigenvalues --- 0.46731 0.46959 0.47605 0.47674 0.47805 Eigenvalues --- 0.48605 0.48945 0.49551 0.50281 0.52536 Eigenvalues --- 0.53512 0.54205 0.56392 0.57072 0.61176 Eigenvalues --- 0.64401 0.66792 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.46107476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41363 0.58637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R13 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0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 -0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.069825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706907 2.571205 2 9 0 -3.564565 -1.105313 1.741171 3 9 0 -7.000137 -1.093523 -1.430082 4 8 0 -0.861770 0.275486 -1.258432 5 7 0 -2.122304 2.034146 0.721362 6 7 0 1.547174 -1.025369 0.236488 7 7 0 -1.818830 2.733226 -0.392179 8 7 0 -3.501160 3.733171 0.724253 9 7 0 8.640341 0.951411 -1.672330 10 6 0 -1.551566 -0.214001 -0.138219 11 6 0 -0.886396 -1.566804 0.263280 12 6 0 -1.423457 0.801867 1.019789 13 6 0 -3.028292 -0.454899 -0.473744 14 6 0 -0.802939 -2.518187 -0.931498 15 6 0 0.476647 -1.387760 0.874398 16 6 0 -3.962204 -0.885174 0.468908 17 6 0 -3.505773 -0.253414 -1.770220 18 6 0 2.647600 -0.971231 1.061108 19 6 0 -5.297947 -1.106803 0.179771 20 6 0 -4.837867 -0.462829 -2.111785 21 6 0 -3.127357 2.640802 1.370092 22 6 0 2.399824 -1.308853 2.368514 23 6 0 -5.713306 -0.886415 -1.124684 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675513 3.740230 -0.346809 26 6 0 5.121650 -0.596149 1.253086 27 6 0 4.007546 -0.140619 -0.839272 28 6 0 6.330161 -0.206267 0.701556 29 6 0 5.211346 0.250905 -1.402122 30 6 0 6.381971 0.221138 -0.632895 31 6 0 7.627026 0.623690 -1.206339 32 1 0 -1.531040 -2.011383 1.027987 33 1 0 -0.364668 1.030352 1.166967 34 1 0 -1.837365 0.404579 1.946596 35 1 0 -0.144504 -2.104959 -1.696927 36 1 0 -1.792994 -2.678370 -1.366033 37 1 0 -0.405635 -3.485384 -0.613004 38 1 0 -1.054406 1.230727 -1.320756 39 1 0 -2.797409 0.069853 -2.524665 40 1 0 -5.986399 -1.439287 0.947411 41 1 0 -5.196562 -0.303453 -3.122337 42 1 0 -3.541986 2.262164 2.294077 43 1 0 3.082639 -1.341125 3.205489 44 1 0 -2.695533 4.502742 -1.113358 45 1 0 5.102668 -0.932009 2.284626 46 1 0 3.095834 -0.119919 -1.425684 47 1 0 7.237119 -0.232965 1.296013 48 1 0 5.251787 0.581288 -2.434660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065154 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802167 7 N 5.923242 4.725796 6.524354 2.776120 1.349364 8 N 7.145673 4.944600 6.338846 4.780481 2.188135 9 N 9.346871 12.839074 15.775455 9.535108 11.078655 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662768 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964929 4.387511 5.647983 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946704 3.789753 6.065029 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128631 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628523 11.122761 5.182873 6.602921 25 C 7.064435 5.350641 6.575790 4.015616 2.087523 26 C 4.701110 8.714804 12.425155 6.547426 7.725028 27 C 4.970870 8.057679 11.064635 4.905005 6.688815 28 C 6.075239 9.989729 13.528781 7.469772 8.744370 29 C 6.288261 9.419992 12.285300 6.074865 7.840380 30 C 6.762082 10.311607 13.470139 7.270903 8.800211 31 C 8.186766 11.701665 14.729316 8.496094 10.037672 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271452 3.889745 7.435385 2.588337 2.072547 34 H 3.395937 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951427 6.934977 2.524533 5.185750 36 H 4.785604 3.907389 5.443361 3.099036 5.164637 37 H 3.825303 4.602794 7.062299 3.843017 5.932344 38 H 5.198611 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850976 3.412641 6.090057 4.873476 2.130943 43 H 2.446807 6.810666 11.100099 6.172389 6.682423 44 H 7.999585 6.352467 7.067397 4.610144 3.128699 45 H 4.432395 8.685984 12.661083 7.041720 7.965055 46 H 4.899611 7.440490 10.142808 3.980823 6.039766 47 H 6.775534 10.845991 14.521418 8.507391 9.647218 48 H 7.111893 9.900013 12.406603 6.233185 8.151594 6 7 8 9 10 6 N 0.000000 7 N 5.084509 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686810 12.684551 0.000000 10 C 3.225045 2.970196 4.486082 10.372398 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418729 1.545763 13 C 4.665271 3.410805 4.381635 11.814030 1.533405 14 C 3.019226 5.375894 7.007238 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648319 12.914413 2.574927 17 C 5.491363 3.696592 4.702688 12.206116 2.546351 18 C 1.376179 5.981976 7.749330 6.861572 4.432244 19 C 6.845840 5.213176 5.191363 14.210644 3.864400 20 C 6.826389 4.720847 5.237968 13.559324 3.841438 21 C 6.047901 2.196904 1.322915 12.271475 3.592773 22 C 2.313636 6.461955 7.933927 7.770538 4.805819 23 C 7.388279 5.367057 5.445432 14.481184 4.329588 24 C 2.452006 6.698601 8.599580 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729581 4.116152 26 C 3.740934 7.871588 9.663101 4.830547 6.827414 27 C 2.827273 6.511953 8.592527 4.832112 5.603622 28 C 4.874852 8.731719 10.591249 3.508915 7.926342 29 C 4.211898 7.523648 9.620572 3.510231 6.895692 30 C 5.068025 8.580306 10.576034 2.591131 7.960845 31 C 6.462643 9.712733 11.714630 1.162478 9.278424 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957519 2.728608 4.163989 9.442352 2.158854 34 H 4.052693 3.300425 3.916868 11.098557 2.193349 35 H 2.786644 5.283348 7.156326 9.301371 2.825795 36 H 4.056748 5.498584 6.956650 11.050954 2.763861 37 H 3.253732 6.380987 7.967312 10.130992 3.498647 38 H 3.779312 1.924604 4.053503 9.705140 1.932045 39 H 5.262972 3.549460 4.946780 11.503292 2.706995 40 H 7.578354 6.047561 5.742868 15.050581 4.727331 41 H 7.568411 5.299458 5.827948 13.969147 4.711577 42 H 6.398523 3.226009 2.151714 12.878647 4.001154 43 H 3.357428 7.319013 8.674758 7.741892 5.824660 44 H 7.098075 2.102355 2.148974 11.892285 4.950476 45 H 4.104282 8.276857 9.910829 5.632042 7.117904 46 H 2.445609 5.776027 7.936552 5.652445 4.823354 47 H 5.841744 9.677731 11.461578 3.490392 8.904963 48 H 4.841543 7.667867 9.824824 3.492912 7.224385 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562498 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696814 8.332074 6.600561 4.727167 27 C 5.215390 5.817232 7.052333 5.366759 4.118163 28 C 7.356754 7.825356 9.435242 7.674174 5.974062 29 C 6.577240 7.084479 8.321760 6.637846 5.503194 30 C 7.538502 7.999583 9.435858 7.695193 6.303438 31 C 8.912709 9.321944 10.734796 9.000625 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352771 6.869968 8.599347 6.909097 4.857625 46 H 4.561165 5.220539 6.206716 4.603949 3.709169 47 H 8.296816 8.726555 10.419211 8.650236 6.871338 48 H 7.040630 7.519359 8.571965 6.966058 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287335 6.818533 4.491421 4.968081 22 C 6.653075 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910816 7.791058 1.469612 9.261215 9.159366 25 C 4.869839 4.320258 7.246767 5.536080 5.045455 26 C 9.122218 9.148239 2.509674 10.487172 10.513425 27 C 8.110647 7.571614 2.480084 9.410853 8.942283 28 C 10.317354 10.141868 3.778320 11.674593 11.519789 29 C 9.431089 8.739451 3.759510 10.714057 10.099491 30 C 10.461350 9.964245 4.270470 11.783223 11.337534 31 C 11.806496 11.181524 5.699102 13.113765 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891707 4.126895 4.774082 4.169122 5.121120 35 H 4.555606 3.838192 4.085088 5.574611 4.989624 36 H 3.359766 2.996229 5.340806 4.140535 3.838753 37 H 4.536607 4.625541 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662453 4.779953 7.091265 4.347830 5.340085 43 H 7.571432 8.327543 2.219110 8.913143 9.580148 44 H 5.756532 4.869186 7.952469 6.317573 5.499394 45 H 9.245049 9.539787 2.743336 10.612906 10.879467 46 H 7.347856 6.611940 2.666417 8.602732 7.970692 47 H 11.248747 11.171926 4.654449 12.614970 12.548753 48 H 9.771327 8.822305 4.627364 10.999172 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812728 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589197 7.940997 0.000000 26 C 8.862148 3.026626 11.096590 1.402549 9.064193 27 C 7.970222 3.773517 9.753596 1.402124 7.743823 28 C 9.899363 4.409307 12.200116 2.423994 9.888178 29 C 9.106633 4.955320 10.987197 2.424555 8.688592 30 C 10.014692 5.216016 12.155832 2.801069 9.721310 31 C 11.241152 6.621022 13.425779 4.229721 10.797866 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815496 6.126466 4.642679 3.869750 34 H 2.645209 4.589949 5.111003 6.037924 4.133856 35 H 6.389543 4.861605 5.729211 4.885453 6.511149 36 H 6.128662 5.779458 4.317198 6.388265 6.558665 37 H 6.990751 4.636523 5.931933 5.352013 7.578437 38 H 3.677785 5.656137 5.121141 5.612102 3.142318 39 H 4.678437 7.270163 3.372959 7.412482 4.269612 40 H 4.999990 8.506778 2.161903 9.977062 6.282067 41 H 5.756054 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932735 5.129922 8.201120 3.147972 43 H 7.601874 1.080651 9.814572 2.947165 8.461402 44 H 3.133818 8.477071 6.176576 8.506081 1.081399 45 H 9.018574 2.730278 11.340669 2.164135 9.447453 46 H 7.359760 4.036574 8.847546 2.145799 7.026605 47 H 10.755761 5.070228 13.190916 3.407444 10.804879 48 H 9.430153 5.897186 11.140173 3.408207 8.785222 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722989 4.951002 6.823970 6.188674 7.029329 34 H 7.064722 6.497791 8.284427 7.805246 8.616548 35 H 6.221854 4.672657 7.160938 5.858510 7.009834 36 H 7.681649 6.353260 8.739099 7.592281 8.704865 37 H 6.510058 5.542095 7.606025 6.792132 7.733712 38 H 6.935835 5.266477 7.790156 6.342423 7.536055 39 H 8.799231 7.013719 9.684899 8.089070 9.373510 40 H 11.144194 10.235121 12.380566 11.565749 12.578988 41 H 11.211401 9.484435 12.144832 10.563665 11.854743 42 H 9.182168 8.519782 10.299930 9.712254 10.545989 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628453 8.158872 10.340785 8.982218 10.048087 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346563 3.260658 0.000000 34 H 9.978161 2.602797 1.779958 0.000000 35 H 8.251235 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498964 4.712835 4.525490 1.776459 37 H 9.042134 2.476301 4.854055 4.871675 1.774444 38 H 8.703381 4.031756 2.589334 3.459933 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528861 40 H 13.936278 4.492661 6.144199 4.648946 6.446966 41 H 12.999040 5.794676 6.597300 6.122059 5.549820 42 H 11.818813 4.889795 3.589302 2.545015 6.822225 43 H 6.631453 5.145561 4.654396 5.370171 5.918749 44 H 11.027734 6.955230 4.763435 5.186011 7.107040 45 H 4.580329 6.837418 5.915386 7.075648 6.690396 46 H 4.597039 5.568312 4.474375 5.998652 3.809692 47 H 2.673509 8.950710 7.707125 9.120086 8.182323 48 H 2.674384 8.044788 6.687147 8.335628 6.072902 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635666 43 H 6.816072 5.598821 6.649546 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098188 45 H 7.995451 6.727362 7.455587 9.302915 11.180916 46 H 5.518140 4.924134 4.365748 5.997840 9.479413 47 H 9.726738 8.522574 8.816987 10.741556 13.283002 48 H 7.835577 7.201575 6.436663 8.065930 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596054 0.000000 44 H 5.778464 4.165007 9.283884 0.000000 45 H 11.649227 9.215904 2.257406 10.094294 0.000000 46 H 8.466177 7.973180 4.789497 7.416636 4.295727 47 H 13.195575 11.109046 4.704659 11.264527 2.453955 48 H 10.508266 10.125055 6.341305 8.960108 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472751985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1323 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000538 -0.000002504 -0.000001749 2 9 0.000000367 -0.000001859 -0.000000349 3 9 -0.000000218 0.000001116 0.000000327 4 8 -0.000000245 0.000001187 0.000000504 5 7 0.000000080 -0.000000836 0.000002460 6 7 0.000000109 -0.000000180 -0.000001206 7 7 -0.000000180 0.000000292 0.000003105 8 7 0.000000004 -0.000000826 0.000004366 9 7 -0.000000337 0.000001956 -0.000000598 10 6 -0.000000004 0.000000063 0.000000167 11 6 0.000000110 -0.000000311 -0.000001268 12 6 0.000000151 -0.000001049 0.000001132 13 6 -0.000000072 0.000000334 0.000000197 14 6 -0.000000075 0.000000852 -0.000002231 15 6 0.000000202 -0.000000875 -0.000001337 16 6 0.000000108 -0.000000646 0.000000001 17 6 -0.000000326 0.000001582 0.000000483 18 6 0.000000217 -0.000000959 -0.000001367 19 6 0.000000098 -0.000000395 0.000000010 20 6 -0.000000386 0.000001862 0.000000540 21 6 0.000000167 -0.000001487 0.000003256 22 6 0.000000506 -0.000002250 -0.000001650 23 6 -0.000000177 0.000000872 0.000000247 24 6 0.000000109 -0.000000355 -0.000001212 25 6 -0.000000231 0.000000221 0.000004271 26 6 0.000000259 -0.000001055 -0.000001451 27 6 -0.000000153 0.000000956 -0.000000799 28 6 0.000000145 -0.000000470 -0.000001285 29 6 -0.000000284 0.000001548 -0.000000642 30 6 -0.000000128 0.000000841 -0.000000891 31 6 -0.000000248 0.000001450 -0.000000726 32 1 0.000000264 -0.000001084 -0.000001603 33 1 0.000000177 -0.000001180 0.000001163 34 1 0.000000346 -0.000002008 0.000000834 35 1 -0.000000231 0.000001643 -0.000001954 36 1 -0.000000156 0.000001252 -0.000002205 37 1 0.000000015 0.000000571 -0.000003252 38 1 -0.000000292 0.000001226 0.000001498 39 1 -0.000000473 0.000002348 0.000000677 40 1 0.000000226 -0.000001176 -0.000000210 41 1 -0.000000570 0.000002841 0.000000766 42 1 0.000000331 -0.000002411 0.000002984 43 1 0.000000652 -0.000003044 -0.000001802 44 1 -0.000000374 0.000000959 0.000005007 45 1 0.000000460 -0.000002054 -0.000001778 46 1 -0.000000257 0.000001486 -0.000000608 47 1 0.000000250 -0.000001002 -0.000001493 48 1 -0.000000473 0.000002558 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -4.09D-12 DEPred=-4.07D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00193 0.00289 0.00363 0.00552 Eigenvalues --- 0.00582 0.00984 0.01252 0.01495 0.01539 Eigenvalues --- 0.01808 0.01909 0.01975 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02170 0.02176 0.02186 Eigenvalues --- 0.02192 0.02208 0.02211 0.02234 0.02241 Eigenvalues --- 0.02252 0.02270 0.02279 0.02296 0.02474 Eigenvalues --- 0.02520 0.02556 0.02896 0.03176 0.03902 Eigenvalues --- 0.04860 0.04962 0.05522 0.05619 0.05698 Eigenvalues --- 0.05782 0.05850 0.06528 0.06654 0.06807 Eigenvalues --- 0.07479 0.08149 0.08557 0.09349 0.12501 Eigenvalues --- 0.14654 0.14735 0.15743 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16063 0.16080 0.16214 0.16869 0.17364 Eigenvalues --- 0.17680 0.18919 0.20085 0.21995 0.22335 Eigenvalues --- 0.22745 0.23064 0.23426 0.23923 0.24196 Eigenvalues --- 0.24386 0.24686 0.24937 0.24989 0.25057 Eigenvalues --- 0.25080 0.25688 0.25865 0.26491 0.27338 Eigenvalues --- 0.28236 0.28760 0.29566 0.30440 0.31396 Eigenvalues --- 0.32518 0.32983 0.34000 0.34454 0.34509 Eigenvalues --- 0.34521 0.34615 0.34802 0.35108 0.35293 Eigenvalues --- 0.35405 0.35410 0.35463 0.35527 0.35547 Eigenvalues --- 0.35592 0.35630 0.35797 0.35944 0.36047 Eigenvalues --- 0.36412 0.41363 0.41948 0.42503 0.42772 Eigenvalues --- 0.42992 0.44809 0.45146 0.45909 0.46164 Eigenvalues --- 0.46736 0.47010 0.47605 0.47673 0.47858 Eigenvalues --- 0.48603 0.48940 0.49513 0.50291 0.52580 Eigenvalues --- 0.53567 0.54229 0.56479 0.57097 0.61251 Eigenvalues --- 0.64426 0.66713 1.26899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.42963577D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72390 0.27610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 -0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 -0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 0.00000 -0.00000 1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 -0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 -0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 -0.00000 -0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 -0.00000 0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 0.00000 -0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 -0.00000 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-3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? 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=-4.942457D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706914 2.571203 2 9 0 -3.564564 -1.105312 1.741172 3 9 0 -7.000139 -1.093519 -1.430077 4 8 0 -0.861770 0.275483 -1.258434 5 7 0 -2.122300 2.034145 0.721360 6 7 0 1.547173 -1.025371 0.236487 7 7 0 -1.818827 2.733224 -0.392182 8 7 0 -3.501152 3.733173 0.724253 9 7 0 8.640338 0.951420 -1.672326 10 6 0 -1.551566 -0.214002 -0.138221 11 6 0 -0.886397 -1.566806 0.263278 12 6 0 -1.423455 0.801866 1.019787 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802941 -2.518190 -0.931499 15 6 0 0.476647 -1.387764 0.874397 16 6 0 -3.962203 -0.885173 0.468909 17 6 0 -3.505775 -0.253415 -1.770220 18 6 0 2.647599 -0.971234 1.061108 19 6 0 -5.297948 -1.106800 0.179773 20 6 0 -4.837869 -0.462828 -2.111783 21 6 0 -3.127351 2.640804 1.370092 22 6 0 2.399823 -1.308859 2.368513 23 6 0 -5.713308 -0.886413 -1.124681 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675508 3.740230 -0.346811 26 6 0 5.121648 -0.596145 1.253088 27 6 0 4.007545 -0.140621 -0.839273 28 6 0 6.330158 -0.206261 0.701558 29 6 0 5.211345 0.250905 -1.402121 30 6 0 6.381969 0.221142 -0.632893 31 6 0 7.627023 0.623697 -1.206335 32 1 0 -1.531041 -2.011385 1.027985 33 1 0 -0.364665 1.030349 1.166963 34 1 0 -1.837362 0.404579 1.946595 35 1 0 -0.144505 -2.104962 -1.696929 36 1 0 -1.792995 -2.678371 -1.366035 37 1 0 -0.405638 -3.485387 -0.613006 38 1 0 -1.054406 1.230725 -1.320758 39 1 0 -2.797411 0.069852 -2.524665 40 1 0 -5.986399 -1.439284 0.947414 41 1 0 -5.196565 -0.303452 -3.122335 42 1 0 -3.541979 2.262168 2.294078 43 1 0 3.082639 -1.341133 3.205488 44 1 0 -2.695528 4.502741 -1.113361 45 1 0 5.102666 -0.932003 2.284629 46 1 0 3.095834 -0.119925 -1.425685 47 1 0 7.237116 -0.232955 1.296017 48 1 0 5.251786 0.581287 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065156 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802164 7 N 5.923245 4.725796 6.524353 2.776119 1.349364 8 N 7.145675 4.944601 6.338849 4.780482 2.188135 9 N 9.346871 12.839071 15.775455 9.535107 11.078647 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946706 3.789755 6.065031 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128633 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182873 6.602916 25 C 7.064437 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547425 7.725021 27 C 4.970870 8.057677 11.064636 4.905005 6.688811 28 C 6.075239 9.989725 13.528781 7.469771 8.744362 29 C 6.288261 9.419989 12.285301 6.074865 7.840375 30 C 6.762082 10.311604 13.470139 7.270902 8.800204 31 C 8.186766 11.701662 14.729317 8.496092 10.037664 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271455 3.889745 7.435385 2.588337 2.072547 34 H 3.395938 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951428 6.934979 2.524533 5.185750 36 H 4.785603 3.907391 5.443363 3.099034 5.164637 37 H 3.825301 4.602795 7.062300 3.843017 5.932344 38 H 5.198614 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412644 6.090061 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172391 6.682424 44 H 7.999587 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685980 12.661083 7.041720 7.965048 46 H 4.899611 7.440489 10.142809 3.980823 6.039764 47 H 6.775534 10.845988 14.521418 8.507390 9.647209 48 H 7.111893 9.900011 12.406604 6.233185 8.151590 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954656 2.253119 0.000000 9 N 7.606857 10.686801 12.684539 0.000000 10 C 3.225044 2.970196 4.486083 10.372396 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574491 2.424895 3.605097 10.418722 1.545763 13 C 4.665271 3.410805 4.381637 11.814029 1.533405 14 C 3.019227 5.375893 7.007239 10.087742 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648321 12.914411 2.574927 17 C 5.491363 3.696592 4.702690 12.206116 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432243 19 C 6.845840 5.213176 5.191366 14.210642 3.864400 20 C 6.826389 4.720846 5.237971 13.559325 3.841438 21 C 6.047898 2.196903 1.322916 12.271464 3.592774 22 C 2.313636 6.461956 7.933926 7.770538 4.805820 23 C 7.388279 5.367057 5.445435 14.481184 4.329588 24 C 2.452006 6.698598 8.599574 5.392198 5.541384 25 C 6.393921 1.322884 1.352374 11.729571 4.116152 26 C 3.740934 7.871582 9.663092 4.830547 6.827412 27 C 2.827273 6.511949 8.592522 4.832112 5.603622 28 C 4.874852 8.731712 10.591238 3.508915 7.926340 29 C 4.211898 7.523643 9.620565 3.510231 6.895691 30 C 5.068025 8.580300 10.576025 2.591131 7.960843 31 C 6.462643 9.712725 11.714619 1.162478 9.278422 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957515 2.728608 4.163989 9.442345 2.158854 34 H 4.052690 3.300425 3.916868 11.098551 2.193349 35 H 2.786645 5.283347 7.156327 9.301373 2.825795 36 H 4.056749 5.498583 6.956652 11.050956 2.763861 37 H 3.253735 6.380986 7.967313 10.130997 3.498647 38 H 3.779311 1.924603 4.053503 9.705136 1.932045 39 H 5.262973 3.549460 4.946782 11.503293 2.706995 40 H 7.578353 6.047560 5.742870 15.050579 4.727331 41 H 7.568412 5.299458 5.827951 13.969149 4.711577 42 H 6.398519 3.226009 2.151714 12.878636 4.001155 43 H 3.357428 7.319014 8.674757 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892274 4.950476 45 H 4.104282 8.276851 9.910819 5.632042 7.117902 46 H 2.445609 5.776026 7.936550 5.652445 4.823354 47 H 5.841744 9.677723 11.461566 3.490392 8.904960 48 H 4.841543 7.667863 9.824818 3.492912 7.224383 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570741 6.186446 4.755025 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562494 7.038336 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696808 8.332073 6.600563 4.727167 27 C 5.215389 5.817229 7.052333 5.366760 4.118163 28 C 7.356754 7.825350 9.435241 7.674177 5.974062 29 C 6.577240 7.084474 8.321760 6.637847 5.503194 30 C 7.538503 7.999577 9.435857 7.695196 6.303438 31 C 8.912709 9.321938 10.734795 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447441 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352771 6.869962 8.599345 6.909100 4.857626 46 H 4.561165 5.220537 6.206717 4.603948 3.709169 47 H 8.296816 8.726548 10.419209 8.650239 6.871338 48 H 7.040629 7.519355 8.571965 6.966058 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818529 4.491424 4.968084 22 C 6.653074 7.288289 1.372841 8.005441 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261214 9.159367 25 C 4.869840 4.320259 7.246765 5.536081 5.045457 26 C 9.122216 9.148239 2.509674 10.487171 10.513425 27 C 8.110647 7.571615 2.480084 9.410853 8.942284 28 C 10.317352 10.141868 3.778320 11.674591 11.519789 29 C 9.431088 8.739452 3.759510 10.714056 10.099492 30 C 10.461348 9.964246 4.270470 11.783222 11.337535 31 C 11.806495 11.181524 5.699102 13.113764 12.544876 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618187 5.466190 5.743632 34 H 2.891706 4.126895 4.774079 4.169122 5.121120 35 H 4.555607 3.838194 4.085089 5.574613 4.989627 36 H 3.359768 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625542 4.294867 5.497351 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662456 4.779956 7.091261 4.347834 5.340088 43 H 7.571431 8.327544 2.219110 8.913141 9.580148 44 H 5.756532 4.869187 7.952467 6.317574 5.499395 45 H 9.245047 9.539786 2.743336 10.612904 10.879467 46 H 7.347856 6.611941 2.666417 8.602732 7.970694 47 H 11.248744 11.171925 4.654449 12.614968 12.548753 48 H 9.771327 8.822306 4.627364 10.999172 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812722 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589198 7.940992 0.000000 26 C 8.862139 3.026626 11.096590 1.402549 9.064186 27 C 7.970217 3.773518 9.753596 1.402124 7.743819 28 C 9.899353 4.409307 12.200116 2.423994 9.888169 29 C 9.106626 4.955321 10.987198 2.424555 8.688586 30 C 10.014683 5.216016 12.155832 2.801069 9.721302 31 C 11.241142 6.621022 13.425779 4.229721 10.797857 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815496 6.126466 4.642674 3.869750 34 H 2.645209 4.589948 5.111002 6.037920 4.133856 35 H 6.389544 4.861605 5.729214 4.885454 6.511149 36 H 6.128664 5.779458 4.317200 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352016 7.578437 38 H 3.677785 5.656139 5.121141 5.612101 3.142318 39 H 4.678439 7.270164 3.372959 7.412484 4.269612 40 H 4.999992 8.506777 2.161903 9.977061 6.282068 41 H 5.756057 9.426843 2.144175 9.832055 5.514584 42 H 1.081217 6.932733 5.129926 8.201113 3.147972 43 H 7.601873 1.080651 9.814571 2.947165 8.461402 44 H 3.133818 8.477072 6.176577 8.506077 1.081399 45 H 9.018565 2.730278 11.340668 2.164135 9.447445 46 H 7.359757 4.036574 8.847547 2.145799 7.026604 47 H 10.755749 5.070228 13.190915 3.407444 10.804869 48 H 9.430148 5.897186 11.140174 3.408207 8.785217 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722983 4.950998 6.823962 6.188669 7.029322 34 H 7.064717 6.497787 8.284421 7.805241 8.616543 35 H 6.221856 4.672657 7.160940 5.858511 7.009836 36 H 7.681651 6.353260 8.739101 7.592282 8.704867 37 H 6.510063 5.542097 7.606030 6.792134 7.733716 38 H 6.935833 5.266476 7.790153 6.342421 7.536053 39 H 8.799231 7.013721 9.684899 8.089071 9.373511 40 H 11.144192 10.235120 12.380564 11.565748 12.578987 41 H 11.211401 9.484436 12.144832 10.563666 11.854745 42 H 9.182159 8.519776 10.299920 9.712247 10.545979 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628446 8.158868 10.340776 8.982213 10.048079 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346556 3.260659 0.000000 34 H 9.978155 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498965 4.712835 4.525490 1.776459 37 H 9.042138 2.476301 4.854054 4.871675 1.774444 38 H 8.703378 4.031756 2.589334 3.459932 3.477963 39 H 10.522052 4.307733 4.524260 4.585401 3.528863 40 H 13.936276 4.492661 6.144198 4.648945 6.446968 41 H 12.999042 5.794675 6.597300 6.122058 5.549823 42 H 11.818802 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654397 5.370170 5.918748 44 H 11.027724 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837418 5.915379 7.075642 6.690399 46 H 4.597038 5.568312 4.474373 5.998650 3.809691 47 H 2.673509 8.950711 7.707118 9.120079 8.182326 48 H 2.674384 8.044788 6.687142 8.335625 6.072902 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946920 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346112 4.635670 43 H 6.816072 5.598821 6.649549 8.330697 9.346441 44 H 7.242015 8.324911 3.666386 4.653243 7.098188 45 H 7.995454 6.727367 7.455584 9.302916 11.180914 46 H 5.518139 4.924134 4.365748 5.997843 9.479413 47 H 9.726740 8.522580 8.816984 10.741556 13.283000 48 H 7.835577 7.201577 6.436661 8.065931 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778465 4.165007 9.283886 0.000000 45 H 11.649227 9.215894 2.257405 10.094286 0.000000 46 H 8.466179 7.973178 4.789497 7.416635 4.295727 47 H 13.195576 11.109034 4.704659 11.264517 2.453955 48 H 10.508269 10.125049 6.341306 8.960103 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473396323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2916 1148. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000535 -0.000002507 -0.000001719 2 9 0.000000364 -0.000001864 -0.000000332 3 9 -0.000000215 0.000001113 0.000000324 4 8 -0.000000245 0.000001179 0.000000522 5 7 0.000000086 -0.000000805 0.000002441 6 7 0.000000086 -0.000000201 -0.000001195 7 7 -0.000000180 0.000000312 0.000003117 8 7 -0.000000012 -0.000000850 0.000004378 9 7 -0.000000375 0.000001938 -0.000000583 10 6 -0.000000005 0.000000068 0.000000158 11 6 0.000000126 -0.000000327 -0.000001280 12 6 0.000000162 -0.000001071 0.000001133 13 6 -0.000000053 0.000000334 0.000000199 14 6 -0.000000080 0.000000861 -0.000002231 15 6 0.000000229 -0.000000847 -0.000001363 16 6 0.000000110 -0.000000636 -0.000000010 17 6 -0.000000338 0.000001584 0.000000466 18 6 0.000000230 -0.000000959 -0.000001380 19 6 0.000000067 -0.000000400 -0.000000019 20 6 -0.000000383 0.000001862 0.000000548 21 6 0.000000133 -0.000001480 0.000003270 22 6 0.000000497 -0.000002241 -0.000001651 23 6 -0.000000169 0.000000870 0.000000270 24 6 0.000000114 -0.000000353 -0.000001199 25 6 -0.000000199 0.000000195 0.000004264 26 6 0.000000231 -0.000001058 -0.000001456 27 6 -0.000000165 0.000000950 -0.000000782 28 6 0.000000126 -0.000000493 -0.000001233 29 6 -0.000000334 0.000001555 -0.000000670 30 6 -0.000000167 0.000000830 -0.000000874 31 6 -0.000000114 0.000001495 -0.000000788 32 1 0.000000269 -0.000001086 -0.000001597 33 1 0.000000184 -0.000001178 0.000001165 34 1 0.000000342 -0.000002000 0.000000835 35 1 -0.000000236 0.000001639 -0.000001951 36 1 -0.000000154 0.000001250 -0.000002204 37 1 0.000000018 0.000000567 -0.000003254 38 1 -0.000000297 0.000001233 0.000001489 39 1 -0.000000471 0.000002350 0.000000681 40 1 0.000000233 -0.000001177 -0.000000204 41 1 -0.000000567 0.000002842 0.000000765 42 1 0.000000336 -0.000002407 0.000002972 43 1 0.000000649 -0.000003045 -0.000001802 44 1 -0.000000380 0.000000968 0.000005006 45 1 0.000000468 -0.000002069 -0.000001785 46 1 -0.000000256 0.000001502 -0.000000609 47 1 0.000000270 -0.000001021 -0.000001491 48 1 -0.000000469 0.000002575 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000014 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00086 0.00197 0.00283 0.00368 0.00546 Eigenvalues --- 0.00567 0.00984 0.01250 0.01483 0.01539 Eigenvalues --- 0.01807 0.01904 0.01965 0.02065 0.02075 Eigenvalues --- 0.02136 0.02144 0.02164 0.02175 0.02187 Eigenvalues --- 0.02190 0.02207 0.02211 0.02229 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02297 0.02471 Eigenvalues --- 0.02520 0.02557 0.02895 0.03189 0.03893 Eigenvalues --- 0.04849 0.04956 0.05517 0.05618 0.05698 Eigenvalues --- 0.05780 0.05852 0.06500 0.06660 0.06799 Eigenvalues --- 0.07476 0.08099 0.08543 0.09339 0.12423 Eigenvalues --- 0.14457 0.14724 0.15757 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16064 0.16079 0.16200 0.16870 0.17386 Eigenvalues --- 0.17641 0.18885 0.20144 0.21993 0.22338 Eigenvalues --- 0.22755 0.23016 0.23436 0.23854 0.24185 Eigenvalues --- 0.24407 0.24696 0.24940 0.24997 0.25065 Eigenvalues --- 0.25093 0.25686 0.25864 0.26494 0.27332 Eigenvalues --- 0.28218 0.28737 0.29568 0.30420 0.31365 Eigenvalues --- 0.32490 0.33025 0.34032 0.34454 0.34503 Eigenvalues --- 0.34524 0.34614 0.34802 0.35105 0.35244 Eigenvalues --- 0.35398 0.35411 0.35461 0.35531 0.35544 Eigenvalues --- 0.35593 0.35630 0.35796 0.35939 0.36040 Eigenvalues --- 0.36426 0.41318 0.41926 0.42497 0.42761 Eigenvalues --- 0.42977 0.44848 0.45112 0.45902 0.46211 Eigenvalues --- 0.46747 0.47045 0.47616 0.47673 0.47829 Eigenvalues --- 0.48632 0.48935 0.49505 0.50295 0.52578 Eigenvalues --- 0.53549 0.54238 0.56444 0.57093 0.61221 Eigenvalues --- 0.64474 0.66771 1.26884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.96459792D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62788292D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 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2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 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1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 -0.00000 0.00000 -0.00000 -0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 -0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92640 0.00000 0.00000 -0.00000 -0.00000 1.92640 D64 -1.24223 -0.00000 0.00000 -0.00000 -0.00000 -1.24223 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0.00000 0.00000 0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.448128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706900 2.571211 2 9 0 -3.564567 -1.105309 1.741173 3 9 0 -7.000135 -1.093528 -1.430083 4 8 0 -0.861768 0.275483 -1.258431 5 7 0 -2.122305 2.034148 0.721357 6 7 0 1.547173 -1.025368 0.236492 7 7 0 -1.818828 2.733225 -0.392185 8 7 0 -3.501162 3.733172 0.724240 9 7 0 8.640339 0.951414 -1.672332 10 6 0 -1.551566 -0.214001 -0.138218 11 6 0 -0.886396 -1.566803 0.263286 12 6 0 -1.423459 0.801870 1.019788 13 6 0 -3.028292 -0.454900 -0.473744 14 6 0 -0.802940 -2.518190 -0.931489 15 6 0 0.476648 -1.387757 0.874403 16 6 0 -3.962204 -0.885174 0.468909 17 6 0 -3.505771 -0.253419 -1.770220 18 6 0 2.647601 -0.971230 1.061111 19 6 0 -5.297947 -1.106803 0.179771 20 6 0 -4.837865 -0.462835 -2.111786 21 6 0 -3.127361 2.640805 1.370082 22 6 0 2.399826 -1.308848 2.368517 23 6 0 -5.713305 -0.886419 -1.124685 24 6 0 3.942193 -0.567591 0.494660 25 6 0 -2.675512 3.740229 -0.346819 26 6 0 5.121656 -0.596180 1.253076 27 6 0 4.007539 -0.140588 -0.839262 28 6 0 6.330166 -0.206298 0.701545 29 6 0 5.211339 0.250937 -1.402112 30 6 0 6.381970 0.221139 -0.632896 31 6 0 7.627024 0.623693 -1.206340 32 1 0 -1.531040 -2.011380 1.027995 33 1 0 -0.364669 1.030355 1.166967 34 1 0 -1.837367 0.404585 1.946596 35 1 0 -0.144505 -2.104964 -1.696920 36 1 0 -1.792994 -2.678374 -1.366023 37 1 0 -0.405635 -3.485386 -0.612992 38 1 0 -1.054405 1.230724 -1.320757 39 1 0 -2.797407 0.069847 -2.524665 40 1 0 -5.986399 -1.439286 0.947411 41 1 0 -5.196559 -0.303462 -3.122339 42 1 0 -3.541992 2.262169 2.294067 43 1 0 3.082642 -1.341116 3.205492 44 1 0 -2.695531 4.502739 -1.113371 45 1 0 5.102679 -0.932068 2.284607 46 1 0 3.095823 -0.119865 -1.425666 47 1 0 7.237129 -0.233020 1.295994 48 1 0 5.251775 0.581345 -2.434642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065155 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708536 3.119296 4.802167 7 N 5.923243 4.725798 6.524356 2.776120 1.349364 8 N 7.145676 4.944600 6.338845 4.780480 2.188135 9 N 9.346871 12.839075 15.775452 9.535106 11.078654 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094623 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299699 16 C 5.223075 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250719 9.964929 4.387509 5.647985 19 C 6.529322 2.332935 2.342915 4.864034 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651439 21 C 5.946707 3.789753 6.065027 4.199611 1.341273 22 C 1.711199 6.000747 10.140759 5.128631 5.859900 23 C 7.488706 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628524 11.122760 5.182871 6.602922 25 C 7.064436 5.350643 6.575792 4.015615 2.087523 26 C 4.701109 8.714810 12.425157 6.547430 7.725046 27 C 4.970869 8.057675 11.064631 4.904995 6.688797 28 C 6.075239 9.989734 13.528782 7.469775 8.744385 29 C 6.288260 9.419988 12.285295 6.074857 7.840364 30 C 6.762081 10.311608 13.470137 7.270900 8.800210 31 C 8.186765 11.701666 14.729314 8.496091 10.037670 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271453 3.889745 7.435385 2.588338 2.072547 34 H 3.395940 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951425 6.934974 2.524534 5.185750 36 H 4.785603 3.907387 5.443359 3.099037 5.164636 37 H 3.825302 4.602793 7.062297 3.843018 5.932344 38 H 5.198611 4.597106 6.384811 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932524 2.570383 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448803 42 H 5.850981 3.412640 6.090053 4.873475 2.130944 43 H 2.446808 6.810669 11.100101 6.172388 6.682425 44 H 7.999585 6.352468 7.067400 4.610143 3.128699 45 H 4.432394 8.685994 12.661086 7.041728 7.965086 46 H 4.899610 7.440481 10.142801 3.980804 6.039730 47 H 6.775534 10.846000 14.521421 8.507397 9.647242 48 H 7.111892 9.900006 12.406597 6.233172 8.151566 6 7 8 9 10 6 N 0.000000 7 N 5.084508 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686805 12.684549 0.000000 10 C 3.225044 2.970197 4.486082 10.372397 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418728 1.545763 13 C 4.665271 3.410806 4.381634 11.814029 1.533405 14 C 3.019226 5.375895 7.007237 10.087741 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516059 4.292826 4.648319 12.914412 2.574927 17 C 5.491361 3.696593 4.702686 12.206113 2.546351 18 C 1.376179 5.981976 7.749333 6.861572 4.432244 19 C 6.845840 5.213178 5.191363 14.210643 3.864400 20 C 6.826387 4.720849 5.237966 13.559321 3.841438 21 C 6.047902 2.196904 1.322915 12.271474 3.592772 22 C 2.313636 6.461955 7.933931 7.770537 4.805820 23 C 7.388278 5.367060 5.445431 14.481182 4.329588 24 C 2.452006 6.698600 8.599582 5.392198 5.541385 25 C 6.393923 1.322884 1.352374 11.729576 4.116152 26 C 3.740932 7.871604 9.663123 4.830547 6.827419 27 C 2.827275 6.511930 8.592505 4.832112 5.603615 28 C 4.874851 8.731732 10.591268 3.508915 7.926346 29 C 4.211899 7.523627 9.620551 3.510231 6.895686 30 C 5.068025 8.580303 10.576033 2.591131 7.960844 31 C 6.462643 9.712729 11.714629 1.162478 9.278423 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957520 2.728607 4.163990 9.442353 2.158854 34 H 4.052695 3.300425 3.916868 11.098558 2.193349 35 H 2.786643 5.283348 7.156326 9.301372 2.825795 36 H 4.056747 5.498585 6.956649 11.050956 2.763861 37 H 3.253732 6.380987 7.967312 10.130994 3.498647 38 H 3.779310 1.924604 4.053502 9.705136 1.932045 39 H 5.262971 3.549461 4.946777 11.503289 2.706995 40 H 7.578354 6.047563 5.742868 15.050580 4.727331 41 H 7.568409 5.299460 5.827946 13.969144 4.711577 42 H 6.398525 3.226009 2.151714 12.878648 4.001153 43 H 3.357428 7.319012 8.674761 7.741890 5.824660 44 H 7.098073 2.102355 2.148974 11.892279 4.950476 45 H 4.104279 8.276886 9.910867 5.632043 7.117913 46 H 2.445612 5.775985 7.936510 5.652445 4.823340 47 H 5.841743 9.677754 11.461609 3.490393 8.904970 48 H 4.841545 7.667832 9.824788 3.492912 7.224375 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913290 18 C 3.671561 4.440621 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570744 6.186448 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178000 6.524048 24 C 4.936317 5.562500 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696828 8.332078 6.600552 4.727165 27 C 5.215391 5.817219 7.052327 5.366769 4.118164 28 C 7.356753 7.825368 9.435245 7.674167 5.974061 29 C 6.577241 7.084467 8.321755 6.637854 5.503194 30 C 7.538502 7.999583 9.435856 7.695194 6.303438 31 C 8.912710 9.321944 10.734795 9.000626 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624588 5.710977 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912432 6.384235 5.611317 43 H 4.945783 5.447443 7.187883 5.796366 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869992 8.599354 6.909080 4.857623 46 H 4.561168 5.220513 6.206705 4.603969 3.709171 47 H 8.296814 8.726573 10.419217 8.650225 6.871337 48 H 7.040632 7.519340 8.571956 6.966072 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811437 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733845 4.287333 6.818536 4.491420 4.968079 22 C 6.653077 7.288289 1.372840 8.005444 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910816 7.791057 1.469612 9.261215 9.159364 25 C 4.869840 4.320258 7.246768 5.536081 5.045456 26 C 9.122223 9.148241 2.509674 10.487176 10.513427 27 C 8.110643 7.571608 2.480084 9.410849 8.942278 28 C 10.317358 10.141869 3.778319 11.674596 11.519790 29 C 9.431085 8.739445 3.759510 10.714052 10.099486 30 C 10.461349 9.964243 4.270470 11.783222 11.337532 31 C 11.806496 11.181522 5.699102 13.113764 12.544873 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891706 4.126895 4.774085 4.169122 5.121119 35 H 4.555604 3.838191 4.085087 5.574609 4.989622 36 H 3.359764 2.996229 5.340805 4.140533 3.838752 37 H 4.536606 4.625541 4.294864 5.497349 5.570176 38 H 4.016867 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662451 4.779950 7.091270 4.347827 5.340082 43 H 7.571434 8.327544 2.219110 8.913145 9.580149 44 H 5.756533 4.869187 7.952469 6.317575 5.499396 45 H 9.245056 9.539791 2.743335 10.612912 10.879470 46 H 7.347847 6.611929 2.666417 8.602724 7.970683 47 H 11.248753 11.171929 4.654449 12.614975 12.548755 48 H 9.771320 8.822296 4.627364 10.999165 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035104 8.843291 0.000000 24 C 7.812731 2.537656 9.795538 0.000000 25 C 2.088218 7.656715 5.589198 7.940997 0.000000 26 C 8.862169 3.026626 11.096592 1.402549 9.064213 27 C 7.970204 3.773516 9.753591 1.402124 7.743799 28 C 9.899381 4.409307 12.200118 2.423994 9.888194 29 C 9.106616 4.955319 10.987192 2.424555 8.688569 30 C 10.014693 5.216015 12.155830 2.801069 9.721307 31 C 11.241152 6.621021 13.425777 4.229721 10.797862 32 H 4.930323 4.212156 4.836414 5.685530 6.023366 33 H 3.204258 3.815498 6.126466 4.642682 3.869749 34 H 2.645209 4.589953 5.111002 6.037927 4.133856 35 H 6.389543 4.861604 5.729209 4.885452 6.511149 36 H 6.128660 5.779458 4.317196 6.388264 6.558665 37 H 6.990750 4.636521 5.931932 5.352012 7.578437 38 H 3.677784 5.656136 5.121141 5.612100 3.142318 39 H 4.678435 7.270162 3.372959 7.412480 4.269611 40 H 4.999989 8.506781 2.161903 9.977063 6.282069 41 H 5.756052 9.426843 2.144175 9.832052 5.514583 42 H 1.081217 6.932741 5.129919 8.201124 3.147972 43 H 7.601878 1.080651 9.814574 2.947165 8.461402 44 H 3.133818 8.477072 6.176578 8.506080 1.081399 45 H 9.018610 2.730279 11.340673 2.164135 9.447488 46 H 7.359723 4.036573 8.847538 2.145799 7.026560 47 H 10.755790 5.070229 13.190919 3.407444 10.804907 48 H 9.430123 5.897185 11.140166 3.408207 8.785183 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072388 7.515529 8.387993 33 H 5.723006 4.950987 6.823984 6.188662 7.029330 34 H 7.064737 6.497781 8.284439 7.805237 8.616550 35 H 6.221845 4.672667 7.160931 5.858519 7.009834 36 H 7.681640 6.353268 8.739092 7.592289 8.704866 37 H 6.510044 5.542110 7.606014 6.792145 7.733713 38 H 6.935843 5.266461 7.790162 6.342409 7.536052 39 H 8.799232 7.013712 9.684899 8.089063 9.373507 40 H 11.144198 10.235117 12.380569 11.565745 12.578988 41 H 11.211401 9.484429 12.144831 10.563659 11.854740 42 H 9.182191 8.519766 10.299950 9.712240 10.545991 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628471 8.158846 10.340800 8.982193 10.048083 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346564 3.260657 0.000000 34 H 9.978162 2.602796 1.779958 0.000000 35 H 8.251236 3.058822 4.252122 4.736964 0.000000 36 H 9.983280 2.498965 4.712836 4.525489 1.776459 37 H 9.042135 2.476301 4.854055 4.871675 1.774444 38 H 8.703378 4.031756 2.589334 3.459932 3.477964 39 H 10.522048 4.307735 4.524260 4.585401 3.528860 40 H 13.936277 4.492662 6.144199 4.648945 6.446964 41 H 12.999037 5.794677 6.597300 6.122058 5.549818 42 H 11.818815 4.889794 3.589304 2.545015 6.822224 43 H 6.631452 5.145562 4.654398 5.370175 5.918748 44 H 11.027728 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837413 5.915414 7.075672 6.690380 46 H 4.597039 5.568316 4.474344 5.998630 3.809714 47 H 2.673509 8.950708 7.707147 9.120105 8.182312 48 H 2.674384 8.044791 6.687125 8.335612 6.072917 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691987 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506563 6.274903 4.770416 2.500501 4.298466 42 H 6.392513 7.163946 4.507651 5.346107 4.635664 43 H 6.816072 5.598821 6.649545 8.330696 9.346447 44 H 7.242016 8.324911 3.666386 4.653242 7.098190 45 H 7.995436 6.727336 7.455602 9.302918 11.180922 46 H 5.518157 4.924163 4.365717 5.997829 9.479406 47 H 9.726727 8.522556 8.816999 10.741558 13.283008 48 H 7.835591 7.201597 6.436640 8.065920 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472026 7.596060 0.000000 44 H 5.778465 4.165007 9.283884 0.000000 45 H 11.649228 9.215942 2.257411 10.094328 0.000000 46 H 8.466169 7.973148 4.789494 7.416588 4.295727 47 H 13.195576 11.109076 4.704660 11.264555 2.453956 48 H 10.508258 10.125028 6.341302 8.960065 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473047496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000569 -0.000002521 -0.000001716 2 9 0.000000362 -0.000001852 -0.000000372 3 9 -0.000000248 0.000001114 0.000000317 4 8 -0.000000256 0.000001187 0.000000534 5 7 0.000000045 -0.000000830 0.000002527 6 7 0.000000096 -0.000000182 -0.000001221 7 7 -0.000000202 0.000000259 0.000003101 8 7 0.000000010 -0.000000894 0.000004389 9 7 -0.000000316 0.000001957 -0.000000607 10 6 -0.000000055 0.000000046 0.000000143 11 6 0.000000075 -0.000000281 -0.000001294 12 6 0.000000143 -0.000001064 0.000001154 13 6 -0.000000110 0.000000319 0.000000230 14 6 -0.000000071 0.000000869 -0.000002230 15 6 0.000000207 -0.000000891 -0.000001371 16 6 0.000000159 -0.000000623 -0.000000060 17 6 -0.000000277 0.000001574 0.000000549 18 6 0.000000238 -0.000000960 -0.000001339 19 6 0.000000124 -0.000000395 0.000000027 20 6 -0.000000357 0.000001877 0.000000508 21 6 0.000000185 -0.000001480 0.000003256 22 6 0.000000489 -0.000002258 -0.000001653 23 6 -0.000000202 0.000000856 0.000000293 24 6 0.000000111 -0.000000358 -0.000001206 25 6 -0.000000222 0.000000299 0.000004240 26 6 0.000000268 -0.000001046 -0.000001458 27 6 -0.000000129 0.000000951 -0.000000808 28 6 0.000000157 -0.000000436 -0.000001350 29 6 -0.000000216 0.000001546 -0.000000627 30 6 -0.000000100 0.000000851 -0.000000894 31 6 -0.000000372 0.000001417 -0.000000672 32 1 0.000000266 -0.000001084 -0.000001603 33 1 0.000000182 -0.000001175 0.000001164 34 1 0.000000360 -0.000001997 0.000000818 35 1 -0.000000236 0.000001637 -0.000001946 36 1 -0.000000151 0.000001252 -0.000002200 37 1 0.000000023 0.000000563 -0.000003250 38 1 -0.000000288 0.000001228 0.000001482 39 1 -0.000000478 0.000002347 0.000000669 40 1 0.000000221 -0.000001175 -0.000000214 41 1 -0.000000579 0.000002844 0.000000750 42 1 0.000000358 -0.000002405 0.000002948 43 1 0.000000641 -0.000003037 -0.000001803 44 1 -0.000000375 0.000000967 0.000004996 45 1 0.000000461 -0.000002053 -0.000001780 46 1 -0.000000268 0.000001487 -0.000000608 47 1 0.000000234 -0.000001006 -0.000001501 48 1 -0.000000477 0.000002557 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001362 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 0.000000018 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= -1.50D-11 DEPred=-2.45D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00086 0.00197 0.00290 0.00364 0.00546 Eigenvalues --- 0.00571 0.00984 0.01247 0.01493 0.01540 Eigenvalues --- 0.01808 0.01910 0.01969 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02168 0.02175 0.02187 Eigenvalues --- 0.02191 0.02207 0.02211 0.02232 0.02241 Eigenvalues --- 0.02252 0.02270 0.02278 0.02297 0.02473 Eigenvalues --- 0.02520 0.02557 0.02895 0.03182 0.03899 Eigenvalues --- 0.04848 0.04963 0.05520 0.05618 0.05698 Eigenvalues --- 0.05784 0.05851 0.06524 0.06660 0.06800 Eigenvalues --- 0.07487 0.08133 0.08551 0.09347 0.12438 Eigenvalues --- 0.14568 0.14670 0.15750 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16064 0.16077 0.16205 0.16871 0.17369 Eigenvalues --- 0.17661 0.18900 0.20101 0.21993 0.22336 Eigenvalues --- 0.22744 0.23035 0.23429 0.23889 0.24191 Eigenvalues --- 0.24391 0.24688 0.24939 0.24994 0.25061 Eigenvalues --- 0.25079 0.25694 0.25864 0.26484 0.27336 Eigenvalues --- 0.28232 0.28735 0.29574 0.30425 0.31381 Eigenvalues --- 0.32511 0.32987 0.33997 0.34454 0.34505 Eigenvalues --- 0.34526 0.34614 0.34804 0.35103 0.35280 Eigenvalues --- 0.35398 0.35410 0.35459 0.35529 0.35545 Eigenvalues --- 0.35592 0.35631 0.35794 0.35937 0.36040 Eigenvalues --- 0.36415 0.41304 0.41911 0.42504 0.42728 Eigenvalues --- 0.42985 0.44822 0.45131 0.45890 0.46192 Eigenvalues --- 0.46741 0.47020 0.47607 0.47675 0.47834 Eigenvalues --- 0.48629 0.48943 0.49487 0.50298 0.52594 Eigenvalues --- 0.53596 0.54222 0.56478 0.57108 0.61268 Eigenvalues --- 0.64470 0.66748 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.80580610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.59773715D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 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2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 -0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10357 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98875 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 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1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16580 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92640 -0.00000 0.00000 -0.00001 -0.00001 1.92639 D64 -1.24223 -0.00000 0.00000 -0.00000 -0.00000 -1.24224 D65 -2.17898 -0.00000 0.00000 -0.00001 -0.00001 -2.17899 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0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04980 -0.00000 0.00000 -0.00005 -0.00005 -3.04985 D90 0.09234 -0.00000 0.00000 -0.00005 -0.00005 0.09229 D91 0.09603 -0.00000 0.00000 -0.00005 -0.00005 0.09598 D92 -3.04501 -0.00000 0.00000 -0.00005 -0.00005 -3.04507 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.713033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706904 2.571203 2 9 0 -3.564565 -1.105320 1.741168 3 9 0 -7.000136 -1.093522 -1.430086 4 8 0 -0.861770 0.275493 -1.258429 5 7 0 -2.122307 2.034145 0.721370 6 7 0 1.547175 -1.025370 0.236485 7 7 0 -1.818834 2.733228 -0.392168 8 7 0 -3.501164 3.733168 0.724267 9 7 0 8.640345 0.951399 -1.672333 10 6 0 -1.551567 -0.213999 -0.138219 11 6 0 -0.886395 -1.566803 0.263276 12 6 0 -1.423459 0.801866 1.019793 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802938 -2.518182 -0.931505 15 6 0 0.476648 -1.387760 0.874395 16 6 0 -3.962203 -0.885177 0.468905 17 6 0 -3.505773 -0.253408 -1.770220 18 6 0 2.647601 -0.971230 1.061107 19 6 0 -5.297947 -1.106806 0.179767 20 6 0 -4.837866 -0.462823 -2.111786 21 6 0 -3.127361 2.640797 1.370102 22 6 0 2.399823 -1.308849 2.368513 23 6 0 -5.713305 -0.886413 -1.124687 24 6 0 3.942194 -0.567592 0.494658 25 6 0 -2.675518 3.740232 -0.346795 26 6 0 5.121646 -0.596121 1.253094 27 6 0 4.007553 -0.140650 -0.839283 28 6 0 6.330157 -0.206243 0.701563 29 6 0 5.211354 0.250871 -1.402133 30 6 0 6.381974 0.221131 -0.632898 31 6 0 7.627029 0.623681 -1.206341 32 1 0 -1.531039 -2.011385 1.027981 33 1 0 -0.364670 1.030351 1.166971 34 1 0 -1.837366 0.404574 1.946599 35 1 0 -0.144504 -2.104950 -1.696934 36 1 0 -1.792992 -2.678365 -1.366041 37 1 0 -0.405632 -3.485379 -0.613015 38 1 0 -1.054408 1.230734 -1.320750 39 1 0 -2.797409 0.069863 -2.524664 40 1 0 -5.986398 -1.439293 0.947406 41 1 0 -5.196561 -0.303443 -3.122338 42 1 0 -3.541989 2.262156 2.294085 43 1 0 3.082637 -1.341122 3.205489 44 1 0 -2.695539 4.502746 -1.113342 45 1 0 5.102660 -0.931955 2.284642 46 1 0 3.095845 -0.119971 -1.425701 47 1 0 7.237111 -0.232918 1.296028 48 1 0 5.251800 0.581230 -2.434678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065147 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119300 4.802170 7 N 5.923237 4.725796 6.524353 2.776119 1.349364 8 N 7.145667 4.944600 6.338846 4.780481 2.188135 9 N 9.346872 12.839077 15.775456 9.535112 11.078666 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662762 2.956699 6.379163 2.404758 1.447742 13 C 5.009916 2.369910 4.134969 2.417233 2.905931 14 C 3.915660 4.094624 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964929 4.387511 5.647983 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394559 4.108449 2.353276 4.133118 4.651439 21 C 5.946697 3.789753 6.065029 4.199612 1.341273 22 C 1.711199 6.000742 10.140756 5.128629 5.859893 23 C 7.488703 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628524 11.122762 5.182874 6.602924 25 C 7.064429 5.350641 6.575790 4.015616 2.087523 26 C 4.701110 8.714801 12.425154 6.547422 7.725017 27 C 4.970870 8.057685 11.064638 4.905014 6.688838 28 C 6.075239 9.989727 13.528780 7.469770 8.744363 29 C 6.288261 9.419998 12.285303 6.074875 7.840403 30 C 6.762082 10.311610 13.470140 7.270906 8.800219 31 C 8.186766 11.701668 14.729318 8.496097 10.037681 32 H 2.769124 2.337695 6.065937 3.302333 4.099990 33 H 3.271446 3.889745 7.435385 2.588337 2.072547 34 H 3.395931 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951426 6.934975 2.524533 5.185750 36 H 4.785606 3.907389 5.443361 3.099037 5.164637 37 H 3.825307 4.602795 7.062299 3.843017 5.932344 38 H 5.198607 4.597105 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853687 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448803 42 H 5.850969 3.412642 6.090058 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172387 6.682418 44 H 7.999579 6.352467 7.067396 4.610144 3.128699 45 H 4.432395 8.685978 12.661081 7.041712 7.965031 46 H 4.899611 7.440500 10.142813 3.980841 6.039805 47 H 6.775534 10.845987 14.521416 8.507386 9.647202 48 H 7.111894 9.900022 12.406608 6.233199 8.151629 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606857 10.686822 12.684565 0.000000 10 C 3.225047 2.970196 4.486082 10.372402 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574497 2.424895 3.605097 10.418736 1.545763 13 C 4.665273 3.410804 4.381635 11.814033 1.533404 14 C 3.019225 5.375894 7.007238 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292823 4.648319 12.914416 2.574927 17 C 5.491364 3.696591 4.702688 12.206118 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213175 5.191363 14.210646 3.864400 20 C 6.826389 4.720846 5.237968 13.559326 3.841438 21 C 6.047905 2.196903 1.322915 12.271487 3.592773 22 C 2.313635 6.461951 7.933923 7.770539 4.805817 23 C 7.388279 5.367056 5.445432 14.481186 4.329588 24 C 2.452006 6.698605 8.599584 5.392199 5.541387 25 C 6.393928 1.322884 1.352374 11.729594 4.116152 26 C 3.740935 7.871576 9.663087 4.830547 6.827411 27 C 2.827272 6.511979 8.592554 4.832112 5.603631 28 C 4.874853 8.731711 10.591239 3.508915 7.926340 29 C 4.211897 7.523674 9.620600 3.510231 6.895700 30 C 5.068025 8.580316 10.576044 2.591131 7.960848 31 C 6.462643 9.712744 11.714643 1.162478 9.278427 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957523 2.728608 4.163989 9.442361 2.158854 34 H 4.052696 3.300425 3.916868 11.098564 2.193349 35 H 2.786643 5.283347 7.156326 9.301368 2.825794 36 H 4.056747 5.498584 6.956651 11.050951 2.763862 37 H 3.253728 6.380986 7.967312 10.130984 3.498647 38 H 3.779315 1.924603 4.053503 9.705147 1.932045 39 H 5.262974 3.549459 4.946779 11.503295 2.706995 40 H 7.578355 6.047560 5.742868 15.050583 4.727331 41 H 7.568411 5.299457 5.827947 13.969149 4.711577 42 H 6.398526 3.226009 2.151714 12.878658 4.001153 43 H 3.357428 7.319008 8.674752 7.741893 5.824657 44 H 7.098079 2.102355 2.148974 11.892300 4.950476 45 H 4.104284 8.276832 9.910799 5.632042 7.117896 46 H 2.445607 5.776072 7.936598 5.652445 4.823369 47 H 5.841745 9.677715 11.461558 3.490392 8.904958 48 H 4.841542 7.667907 9.824867 3.492912 7.224397 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566686 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570738 6.186445 4.755026 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936318 5.562501 7.038337 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696805 8.332071 6.600567 4.727167 27 C 5.215388 5.817250 7.052339 5.366748 4.118163 28 C 7.356755 7.825351 9.435240 7.674178 5.974063 29 C 6.577239 7.084496 8.321766 6.637835 5.503193 30 C 7.538502 7.999589 9.435860 7.695190 6.303438 31 C 8.912709 9.321951 10.734799 9.000621 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831089 4.230370 3.117169 35 H 2.163891 4.179223 3.540495 1.090952 2.740788 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945782 5.447436 7.187880 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352774 6.869950 8.599341 6.909110 4.857627 46 H 4.561163 5.220569 6.206727 4.603928 3.709168 47 H 8.296817 8.726543 10.419207 8.650244 6.871339 48 H 7.040628 7.519384 8.571974 6.966041 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287335 6.818534 4.491422 4.968082 22 C 6.653073 7.288287 1.372840 8.005441 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159367 25 C 4.869839 4.320257 7.246768 5.536079 5.045455 26 C 9.122216 9.148237 2.509675 10.487171 10.513424 27 C 8.110653 7.571620 2.480084 9.410858 8.942287 28 C 10.317353 10.141866 3.778320 11.674592 11.519788 29 C 9.431095 8.739456 3.759510 10.714061 10.099495 30 C 10.461352 9.964247 4.270470 11.783225 11.337536 31 C 11.806499 11.181526 5.699103 13.113767 12.544877 32 H 2.737056 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126896 4.774082 4.169123 5.121120 35 H 4.555605 3.838191 4.085089 5.574610 4.989623 36 H 3.359766 2.996230 5.340807 4.140535 3.838753 37 H 4.536608 4.625542 4.294864 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779953 7.091265 4.347831 5.340086 43 H 7.571430 8.327541 2.219110 8.913141 9.580146 44 H 5.756531 4.869185 7.952470 6.317573 5.499393 45 H 9.245044 9.539782 2.743337 10.612902 10.879464 46 H 7.347866 6.611949 2.666417 8.602739 7.970699 47 H 11.248743 11.171922 4.654449 12.614967 12.548750 48 H 9.771336 8.822313 4.627364 10.999179 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035107 8.843288 0.000000 24 C 7.812732 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589196 7.941001 0.000000 26 C 8.862136 3.026625 11.096589 1.402549 9.064180 27 C 7.970246 3.773518 9.753600 1.402124 7.743850 28 C 9.899355 4.409307 12.200115 2.423994 9.888169 29 C 9.106657 4.955321 10.987201 2.424555 8.688621 30 C 10.014701 5.216017 12.155833 2.801069 9.721320 31 C 11.241162 6.621023 13.425781 4.229721 10.797879 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815492 6.126466 4.642683 3.869750 34 H 2.645209 4.589945 5.111003 6.037926 4.133856 35 H 6.389543 4.861607 5.729210 4.885452 6.511148 36 H 6.128662 5.779460 4.317198 6.388264 6.558666 37 H 6.990751 4.636525 5.931933 5.352010 7.578437 38 H 3.677784 5.656134 5.121140 5.612105 3.142318 39 H 4.678437 7.270161 3.372959 7.412483 4.269611 40 H 4.999991 8.506777 2.161903 9.977063 6.282067 41 H 5.756054 9.426841 2.144175 9.832054 5.514581 42 H 1.081217 6.932730 5.129923 8.201123 3.147972 43 H 7.601868 1.080651 9.814570 2.947166 8.461396 44 H 3.133818 8.477067 6.176575 8.506086 1.081399 45 H 9.018547 2.730277 11.340666 2.164136 9.447425 46 H 7.359800 4.036575 8.847552 2.145799 7.026652 47 H 10.755743 5.070228 13.190914 3.407444 10.804860 48 H 9.430191 5.897187 11.140179 3.408207 8.785266 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387993 33 H 5.722979 4.951023 6.823963 6.188694 7.029336 34 H 7.064714 6.497806 8.284422 7.805261 8.616554 35 H 6.221861 4.672645 7.160943 5.858499 7.009831 36 H 7.681655 6.353250 8.739103 7.592272 8.704863 37 H 6.510067 5.542076 7.606031 6.792114 7.733705 38 H 6.935828 5.266493 7.790151 6.342439 7.536061 39 H 8.799229 7.013725 9.684897 8.089075 9.373512 40 H 11.144192 10.235125 12.380565 11.565753 12.578990 41 H 11.211399 9.484438 12.144830 10.563668 11.854744 42 H 9.182156 8.519804 10.299922 9.712277 10.545997 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628439 8.158901 10.340776 8.982249 10.048098 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346571 3.260658 0.000000 34 H 9.978167 2.602798 1.779958 0.000000 35 H 8.251232 3.058822 4.252121 4.736963 0.000000 36 H 9.983276 2.498964 4.712836 4.525490 1.776459 37 H 9.042126 2.476301 4.854054 4.871676 1.774444 38 H 8.703388 4.031756 2.589334 3.459933 3.477963 39 H 10.522053 4.307734 4.524260 4.585401 3.528860 40 H 13.936280 4.492661 6.144199 4.648946 6.446965 41 H 12.999041 5.794676 6.597299 6.122059 5.549819 42 H 11.818822 4.889796 3.589302 2.545014 6.822225 43 H 6.631455 5.145561 4.654391 5.370166 5.918751 44 H 11.027747 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837421 5.915363 7.075630 6.690410 46 H 4.597039 5.568309 4.474411 5.998678 3.809668 47 H 2.673509 8.950712 7.707112 9.120075 8.182332 48 H 2.674384 8.044785 6.687176 8.335650 6.072884 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147065 4.691987 2.415591 0.000000 40 H 4.946917 6.145432 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770414 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635667 43 H 6.816073 5.598824 6.649543 8.330694 9.346442 44 H 7.242016 8.324911 3.666387 4.653241 7.098187 45 H 7.995464 6.727382 7.455573 9.302911 11.180912 46 H 5.518122 4.924101 4.365779 5.997850 9.479420 47 H 9.726745 8.522585 8.816977 10.741553 13.282999 48 H 7.835562 7.201548 6.436687 8.065938 11.908740 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472024 7.596048 0.000000 44 H 5.778463 4.165007 9.283879 0.000000 45 H 11.649224 9.215877 2.257403 10.094264 0.000000 46 H 8.466183 7.973217 4.789499 7.416685 4.295727 47 H 13.195573 11.109029 4.704658 11.264507 2.453955 48 H 10.508271 10.125090 6.341308 8.960156 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471955070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2722 1893. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000463 -0.000002470 -0.000001867 2 9 0.000000390 -0.000001869 -0.000000283 3 9 -0.000000146 0.000001124 0.000000359 4 8 -0.000000227 0.000001161 0.000000449 5 7 0.000000174 -0.000000744 0.000002165 6 7 0.000000060 -0.000000173 -0.000001201 7 7 -0.000000231 0.000000333 0.000003283 8 7 -0.000000117 -0.000000559 0.000004347 9 7 -0.000000295 0.000001975 -0.000000617 10 6 0.000000130 0.000000088 0.000000255 11 6 0.000000206 -0.000000342 -0.000001186 12 6 0.000000147 -0.000000962 0.000001161 13 6 0.000000006 0.000000360 0.000000065 14 6 -0.000000070 0.000000817 -0.000002254 15 6 0.000000144 -0.000000869 -0.000001255 16 6 -0.000000031 -0.000000698 0.000000094 17 6 -0.000000433 0.000001591 0.000000364 18 6 0.000000227 -0.000000956 -0.000001395 19 6 0.000000043 -0.000000389 -0.000000042 20 6 -0.000000450 0.000001824 0.000000639 21 6 0.000000236 -0.000001697 0.000003348 22 6 0.000000551 -0.000002258 -0.000001602 23 6 -0.000000128 0.000000907 0.000000149 24 6 0.000000099 -0.000000336 -0.000001264 25 6 -0.000000111 -0.000000043 0.000004223 26 6 0.000000312 -0.000001066 -0.000001429 27 6 -0.000000143 0.000000988 -0.000000846 28 6 0.000000166 -0.000000494 -0.000001280 29 6 -0.000000312 0.000001569 -0.000000599 30 6 -0.000000080 0.000000869 -0.000000933 31 6 -0.000000374 0.000001400 -0.000000673 32 1 0.000000270 -0.000001072 -0.000001617 33 1 0.000000125 -0.000001201 0.000001167 34 1 0.000000336 -0.000002010 0.000000816 35 1 -0.000000235 0.000001645 -0.000001958 36 1 -0.000000164 0.000001256 -0.000002212 37 1 -0.000000002 0.000000577 -0.000003252 38 1 -0.000000299 0.000001240 0.000001501 39 1 -0.000000455 0.000002337 0.000000708 40 1 0.000000235 -0.000001177 -0.000000201 41 1 -0.000000555 0.000002836 0.000000785 42 1 0.000000268 -0.000002397 0.000003058 43 1 0.000000681 -0.000003059 -0.000001794 44 1 -0.000000391 0.000000977 0.000005008 45 1 0.000000460 -0.000002095 -0.000001776 46 1 -0.000000241 0.000001516 -0.000000590 47 1 0.000000248 -0.000001037 -0.000001497 48 1 -0.000000488 0.000002584 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000051 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= 3.00D-11 DEPred=-5.71D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00096 0.00227 0.00278 0.00366 0.00543 Eigenvalues --- 0.00566 0.00983 0.01246 0.01480 0.01548 Eigenvalues --- 0.01807 0.01905 0.01963 0.02065 0.02075 Eigenvalues --- 0.02135 0.02144 0.02162 0.02175 0.02186 Eigenvalues --- 0.02191 0.02207 0.02211 0.02230 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02297 0.02470 Eigenvalues --- 0.02520 0.02558 0.02895 0.03210 0.03889 Eigenvalues --- 0.04831 0.04954 0.05515 0.05616 0.05697 Eigenvalues --- 0.05777 0.05850 0.06509 0.06659 0.06789 Eigenvalues --- 0.07479 0.08104 0.08543 0.09339 0.12370 Eigenvalues --- 0.14373 0.14644 0.15739 0.15962 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16063 0.16071 0.16192 0.16869 0.17359 Eigenvalues --- 0.17624 0.18883 0.20157 0.21992 0.22308 Eigenvalues --- 0.22733 0.22937 0.23429 0.23801 0.24164 Eigenvalues --- 0.24368 0.24690 0.24933 0.24989 0.25037 Eigenvalues --- 0.25077 0.25694 0.25863 0.26468 0.27329 Eigenvalues --- 0.28215 0.28723 0.29577 0.30392 0.31380 Eigenvalues --- 0.32435 0.32979 0.33890 0.34451 0.34496 Eigenvalues --- 0.34512 0.34607 0.34804 0.35103 0.35235 Eigenvalues --- 0.35395 0.35410 0.35459 0.35527 0.35542 Eigenvalues --- 0.35586 0.35630 0.35782 0.35941 0.36042 Eigenvalues --- 0.36373 0.41315 0.41920 0.42481 0.42709 Eigenvalues --- 0.42987 0.44601 0.45101 0.45888 0.46134 Eigenvalues --- 0.46727 0.46929 0.47602 0.47676 0.47801 Eigenvalues --- 0.48605 0.48937 0.49484 0.50294 0.52563 Eigenvalues --- 0.53476 0.54182 0.56417 0.57110 0.61227 Eigenvalues --- 0.64508 0.66711 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.50157766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26817 0.73183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 -0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.265897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571204 2 9 0 -3.564564 -1.105307 1.741174 3 9 0 -7.000140 -1.093520 -1.430073 4 8 0 -0.861770 0.275478 -1.258437 5 7 0 -2.122297 2.034146 0.721354 6 7 0 1.547172 -1.025372 0.236489 7 7 0 -1.818823 2.733221 -0.392190 8 7 0 -3.501146 3.733176 0.724243 9 7 0 8.640334 0.951432 -1.672322 10 6 0 -1.551566 -0.214004 -0.138222 11 6 0 -0.886397 -1.566808 0.263281 12 6 0 -1.423453 0.801867 1.019784 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802943 -2.518194 -0.931494 15 6 0 0.476646 -1.387765 0.874399 16 6 0 -3.962203 -0.885171 0.468911 17 6 0 -3.505775 -0.253419 -1.770219 18 6 0 2.647599 -0.971236 1.061109 19 6 0 -5.297948 -1.106798 0.179777 20 6 0 -4.837870 -0.462833 -2.111782 21 6 0 -3.127346 2.640808 1.370084 22 6 0 2.399824 -1.308861 2.368514 23 6 0 -5.713308 -0.886414 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675502 3.740229 -0.346821 26 6 0 5.121651 -0.596166 1.253082 27 6 0 4.007539 -0.140598 -0.839264 28 6 0 6.330160 -0.206279 0.701553 29 6 0 5.211339 0.250932 -1.402112 30 6 0 6.381966 0.221148 -0.632891 31 6 0 7.627020 0.623706 -1.206332 32 1 0 -1.531043 -2.011384 1.027989 33 1 0 -0.364663 1.030349 1.166959 34 1 0 -1.837360 0.404582 1.946592 35 1 0 -0.144506 -2.104969 -1.696924 36 1 0 -1.792997 -2.678375 -1.366030 37 1 0 -0.405641 -3.485391 -0.612998 38 1 0 -1.054404 1.230719 -1.320763 39 1 0 -2.797411 0.069844 -2.524666 40 1 0 -5.986399 -1.439278 0.947419 41 1 0 -5.196566 -0.303459 -3.122334 42 1 0 -3.541974 2.262175 2.294071 43 1 0 3.082640 -1.341134 3.205489 44 1 0 -2.695522 4.502738 -1.113374 45 1 0 5.102672 -0.932045 2.284616 46 1 0 3.095825 -0.119885 -1.425671 47 1 0 7.237121 -0.232990 1.296006 48 1 0 5.251776 0.581332 -2.434645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065160 3.602268 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119297 4.802160 7 N 5.923249 4.725796 6.524354 2.776119 1.349364 8 N 7.145679 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535103 11.078636 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128634 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628519 11.122761 5.182871 6.602912 25 C 7.064441 5.350642 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547428 7.725028 27 C 4.970869 8.057671 11.064633 4.904997 6.688792 28 C 6.075239 9.989726 13.528781 7.469773 8.744366 29 C 6.288260 9.419984 12.285298 6.074857 7.840356 30 C 6.762082 10.311601 13.470138 7.270899 8.800195 31 C 8.186765 11.701659 14.729315 8.496089 10.037654 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271459 3.889745 7.435385 2.588338 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524533 5.185750 36 H 4.785602 3.907392 5.443363 3.099033 5.164637 37 H 3.825298 4.602795 7.062299 3.843017 5.932343 38 H 5.198616 4.597105 6.384811 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412644 6.090062 4.873477 2.130944 43 H 2.446807 6.810664 11.100098 6.172392 6.682425 44 H 7.999591 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041726 7.965065 46 H 4.899610 7.440480 10.142805 3.980809 6.039733 47 H 6.775534 10.845990 14.521419 8.507394 9.647219 48 H 7.111892 9.900003 12.406601 6.233174 8.151561 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686790 12.684525 0.000000 10 C 3.225042 2.970196 4.486083 10.372392 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418715 1.545763 13 C 4.665270 3.410805 4.381638 11.814026 1.533405 14 C 3.019229 5.375893 7.007239 10.087745 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914408 2.574927 17 C 5.491362 3.696592 4.702691 12.206114 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432242 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826388 4.720847 5.237972 13.559323 3.841438 21 C 6.047895 2.196903 1.322916 12.271452 3.592774 22 C 2.313636 6.461957 7.933928 7.770538 4.805820 23 C 7.388278 5.367058 5.445436 14.481182 4.329588 24 C 2.452006 6.698593 8.599569 5.392198 5.541383 25 C 6.393917 1.322884 1.352374 11.729557 4.116152 26 C 3.740933 7.871589 9.663100 4.830547 6.827415 27 C 2.827274 6.511928 8.592499 4.832112 5.603614 28 C 4.874851 8.731716 10.591242 3.508915 7.926341 29 C 4.211898 7.523621 9.620541 3.510231 6.895684 30 C 5.068025 8.580291 10.576014 2.591131 7.960841 31 C 6.462643 9.712715 11.714607 1.162478 9.278419 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442337 2.158854 34 H 4.052688 3.300425 3.916868 11.098544 2.193349 35 H 2.786645 5.283347 7.156328 9.301377 2.825795 36 H 4.056749 5.498582 6.956652 11.050960 2.763861 37 H 3.253737 6.380986 7.967313 10.131004 3.498647 38 H 3.779309 1.924603 4.053503 9.705130 1.932045 39 H 5.262972 3.549460 4.946782 11.503291 2.706995 40 H 7.578352 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299459 5.827952 13.969148 4.711577 42 H 6.398517 3.226009 2.151714 12.878624 4.001155 43 H 3.357428 7.319016 8.674759 7.741891 5.824661 44 H 7.098068 2.102355 2.148974 11.892259 4.950476 45 H 4.104280 8.276869 9.910840 5.632042 7.117907 46 H 2.445611 5.775990 7.936514 5.652445 4.823342 47 H 5.841744 9.677734 11.461578 3.490392 8.904964 48 H 4.841544 7.667830 9.824782 3.492912 7.224374 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562491 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696814 8.332075 6.600559 4.727166 27 C 5.215390 5.817214 7.052328 5.366769 4.118164 28 C 7.356754 7.825353 9.435241 7.674174 5.974062 29 C 6.577241 7.084460 8.321755 6.637855 5.503194 30 C 7.538503 7.999571 9.435854 7.695198 6.303438 31 C 8.912710 9.321931 10.734793 9.000630 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912438 6.384238 5.611314 43 H 4.945783 5.447443 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869975 8.599349 6.909090 4.857624 46 H 4.561167 5.220513 6.206708 4.603964 3.709170 47 H 8.296815 8.726556 10.419212 8.650233 6.871337 48 H 7.040631 7.519335 8.571957 6.966071 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818527 4.491425 4.968085 22 C 6.653074 7.288289 1.372841 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320259 7.246763 5.536082 5.045458 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110642 7.571611 2.480084 9.410849 8.942281 28 C 10.317353 10.141869 3.778319 11.674591 11.519790 29 C 9.431084 8.739448 3.759510 10.714052 10.099489 30 C 10.461346 9.964244 4.270470 11.783220 11.337533 31 C 11.806492 11.181522 5.699102 13.113762 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891706 4.126895 4.774077 4.169122 5.121119 35 H 4.555608 3.838195 4.085088 5.574614 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536607 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779957 7.091259 4.347835 5.340089 43 H 7.571431 8.327545 2.219110 8.913142 9.580148 44 H 5.756533 4.869188 7.952465 6.317575 5.499396 45 H 9.245050 9.539789 2.743336 10.612907 10.879469 46 H 7.347848 6.611934 2.666417 8.602726 7.970689 47 H 11.248746 11.171928 4.654449 12.614970 12.548755 48 H 9.771320 8.822300 4.627364 10.999166 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812717 2.537657 9.795538 0.000000 25 C 2.088218 7.656715 5.589199 7.940987 0.000000 26 C 8.862147 3.026626 11.096591 1.402549 9.064194 27 C 7.970197 3.773517 9.753593 1.402124 7.743795 28 C 9.899357 4.409307 12.200116 2.423994 9.888173 29 C 9.106605 4.955320 10.987194 2.424555 8.688561 30 C 10.014674 5.216016 12.155830 2.801069 9.721291 31 C 11.241131 6.621021 13.425777 4.229721 10.797844 32 H 4.930325 4.212156 4.836412 5.685531 6.023367 33 H 3.204256 3.815498 6.126466 4.642670 3.869750 34 H 2.645209 4.589949 5.111002 6.037917 4.133856 35 H 6.389545 4.861603 5.729215 4.885455 6.511149 36 H 6.128664 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352019 7.578437 38 H 3.677785 5.656140 5.121141 5.612098 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269613 40 H 4.999994 8.506777 2.161903 9.977060 6.282069 41 H 5.756058 9.426843 2.144175 9.832054 5.514585 42 H 1.081217 6.932734 5.129927 8.201109 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461404 44 H 3.133818 8.477073 6.176578 8.506071 1.081399 45 H 9.018584 2.730278 11.340670 2.164135 9.447466 46 H 7.359724 4.036573 8.847542 2.145799 7.026566 47 H 10.755761 5.070228 13.190917 3.407444 10.804881 48 H 9.430116 5.897185 11.140169 3.408207 8.785179 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072390 7.515529 8.387993 33 H 5.722989 4.950980 6.823966 6.188652 7.029315 34 H 7.064722 6.497774 8.284423 7.805229 8.616537 35 H 6.221851 4.672667 7.160937 5.858520 7.009838 36 H 7.681647 6.353268 8.739098 7.592290 8.704869 37 H 6.510056 5.542112 7.606027 6.792148 7.733721 38 H 6.935838 5.266462 7.790155 6.342408 7.536047 39 H 8.799233 7.013716 9.684900 8.089067 9.373509 40 H 11.144193 10.235116 12.380564 11.565744 12.578985 41 H 11.211402 9.484434 12.144833 10.563664 11.854744 42 H 9.182166 8.519757 10.299923 9.712227 10.545971 43 H 2.919664 4.319346 4.254877 5.319401 5.297116 44 H 9.628454 8.158844 10.340780 8.982186 10.048068 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346548 3.260659 0.000000 34 H 9.978148 2.602798 1.779958 0.000000 35 H 8.251240 3.058822 4.252119 4.736963 0.000000 36 H 9.983284 2.498965 4.712834 4.525490 1.776459 37 H 9.042144 2.476301 4.854054 4.871675 1.774444 38 H 8.703372 4.031756 2.589335 3.459932 3.477963 39 H 10.522050 4.307733 4.524261 4.585401 3.528863 40 H 13.936274 4.492660 6.144198 4.648945 6.446969 41 H 12.999040 5.794674 6.597300 6.122058 5.549823 42 H 11.818792 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654399 5.370172 5.918747 44 H 11.027710 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837416 5.915395 7.075654 6.690388 46 H 4.597039 5.568314 4.474344 5.998629 3.809709 47 H 2.673509 8.950710 7.707126 9.120086 8.182320 48 H 2.674384 8.044790 6.687118 8.335606 6.072916 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946921 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598820 6.649550 8.330698 9.346442 44 H 7.242014 8.324911 3.666386 4.653243 7.098190 45 H 7.995445 6.727352 7.455595 9.302919 11.180916 46 H 5.518153 4.924158 4.365724 5.997835 9.479407 47 H 9.726735 8.522571 8.816990 10.741559 13.283001 48 H 7.835589 7.201598 6.436641 8.065925 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778466 4.165007 9.283887 0.000000 45 H 11.649229 9.215913 2.257408 10.094307 0.000000 46 H 8.466175 7.973147 4.789495 7.416595 4.295727 47 H 13.195577 11.109045 4.704660 11.264529 2.453956 48 H 10.508265 10.125020 6.341304 8.960063 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474757023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3348. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1323 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3348. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2399 717. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000560 -0.000002517 -0.000001690 2 9 0.000000348 -0.000001866 -0.000000343 3 9 -0.000000271 0.000001107 0.000000301 4 8 -0.000000237 0.000001183 0.000000530 5 7 -0.000000031 -0.000000747 0.000002541 6 7 0.000000034 -0.000000208 -0.000001221 7 7 -0.000000153 0.000000277 0.000003108 8 7 -0.000000028 -0.000000935 0.000004493 9 7 -0.000000377 0.000001934 -0.000000582 10 6 -0.000000077 0.000000053 0.000000163 11 6 0.000000100 -0.000000333 -0.000001306 12 6 0.000000181 -0.000001107 0.000001135 13 6 -0.000000117 0.000000309 0.000000212 14 6 -0.000000090 0.000000872 -0.000002236 15 6 0.000000261 -0.000000818 -0.000001385 16 6 0.000000197 -0.000000588 -0.000000101 17 6 -0.000000257 0.000001578 0.000000569 18 6 0.000000231 -0.000000961 -0.000001354 19 6 0.000000074 -0.000000408 0.000000006 20 6 -0.000000351 0.000001883 0.000000490 21 6 0.000000176 -0.000001488 0.000003219 22 6 0.000000458 -0.000002256 -0.000001619 23 6 -0.000000173 0.000000854 0.000000352 24 6 0.000000135 -0.000000359 -0.000001178 25 6 -0.000000177 0.000000242 0.000004194 26 6 0.000000291 -0.000001038 -0.000001443 27 6 -0.000000147 0.000000964 -0.000000850 28 6 0.000000113 -0.000000444 -0.000001362 29 6 -0.000000191 0.000001549 -0.000000612 30 6 -0.000000098 0.000000854 -0.000000904 31 6 -0.000000290 0.000001440 -0.000000709 32 1 0.000000289 -0.000001088 -0.000001593 33 1 0.000000192 -0.000001177 0.000001165 34 1 0.000000355 -0.000001981 0.000000811 35 1 -0.000000240 0.000001631 -0.000001946 36 1 -0.000000139 0.000001248 -0.000002199 37 1 0.000000022 0.000000562 -0.000003258 38 1 -0.000000297 0.000001232 0.000001484 39 1 -0.000000485 0.000002352 0.000000667 40 1 0.000000233 -0.000001178 -0.000000203 41 1 -0.000000581 0.000002845 0.000000743 42 1 0.000000363 -0.000002377 0.000002916 43 1 0.000000652 -0.000003048 -0.000001804 44 1 -0.000000387 0.000000988 0.000004997 45 1 0.000000457 -0.000002058 -0.000001772 46 1 -0.000000278 0.000001484 -0.000000619 47 1 0.000000240 -0.000001012 -0.000001480 48 1 -0.000000490 0.000002551 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001362 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 0.000000022 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= -1.41D-11 DEPred=-2.27D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00187 0.00289 0.00364 0.00550 Eigenvalues --- 0.00579 0.00984 0.01248 0.01500 0.01544 Eigenvalues --- 0.01807 0.01912 0.01979 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02187 Eigenvalues --- 0.02193 0.02208 0.02211 0.02237 0.02242 Eigenvalues --- 0.02252 0.02271 0.02279 0.02298 0.02476 Eigenvalues --- 0.02521 0.02558 0.02895 0.03185 0.03907 Eigenvalues --- 0.04869 0.04974 0.05524 0.05619 0.05697 Eigenvalues --- 0.05783 0.05851 0.06532 0.06662 0.06800 Eigenvalues --- 0.07478 0.08171 0.08560 0.09351 0.12496 Eigenvalues --- 0.14652 0.14815 0.15762 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16062 0.16074 0.16201 0.16867 0.17376 Eigenvalues --- 0.17687 0.18911 0.20040 0.21993 0.22332 Eigenvalues --- 0.22755 0.23080 0.23433 0.23962 0.24199 Eigenvalues --- 0.24397 0.24693 0.24938 0.24988 0.25043 Eigenvalues --- 0.25087 0.25698 0.25864 0.26469 0.27352 Eigenvalues --- 0.28267 0.28756 0.29587 0.30473 0.31399 Eigenvalues --- 0.32557 0.32998 0.33999 0.34453 0.34507 Eigenvalues --- 0.34529 0.34611 0.34805 0.35107 0.35331 Eigenvalues --- 0.35409 0.35412 0.35462 0.35525 0.35552 Eigenvalues --- 0.35595 0.35632 0.35805 0.35929 0.36039 Eigenvalues --- 0.36399 0.41343 0.41930 0.42523 0.42757 Eigenvalues --- 0.42983 0.44864 0.45189 0.45867 0.46192 Eigenvalues --- 0.46737 0.47000 0.47594 0.47678 0.47853 Eigenvalues --- 0.48658 0.48973 0.49457 0.50315 0.52704 Eigenvalues --- 0.53651 0.54263 0.56505 0.57166 0.61309 Eigenvalues --- 0.64488 0.66664 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.53244668D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70290 0.29710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.306660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706908 2.571206 2 9 0 -3.564565 -1.105312 1.741171 3 9 0 -7.000137 -1.093523 -1.430081 4 8 0 -0.861769 0.275485 -1.258432 5 7 0 -2.122303 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236489 7 7 0 -1.818828 2.733225 -0.392180 8 7 0 -3.501157 3.733172 0.724251 9 7 0 8.640339 0.951414 -1.672330 10 6 0 -1.551566 -0.214001 -0.138219 11 6 0 -0.886396 -1.566804 0.263281 12 6 0 -1.423457 0.801868 1.019789 13 6 0 -3.028292 -0.454899 -0.473744 14 6 0 -0.802940 -2.518189 -0.931496 15 6 0 0.476647 -1.387761 0.874399 16 6 0 -3.962204 -0.885174 0.468908 17 6 0 -3.505773 -0.253415 -1.770220 18 6 0 2.647600 -0.971232 1.061109 19 6 0 -5.297947 -1.106802 0.179771 20 6 0 -4.837867 -0.462830 -2.111785 21 6 0 -3.127356 2.640803 1.370090 22 6 0 2.399824 -1.308854 2.368514 23 6 0 -5.713306 -0.886415 -1.124684 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675511 3.740230 -0.346811 26 6 0 5.121651 -0.596154 1.253085 27 6 0 4.007544 -0.140614 -0.839271 28 6 0 6.330161 -0.206271 0.701554 29 6 0 5.211344 0.250912 -1.402120 30 6 0 6.381970 0.221139 -0.632895 31 6 0 7.627024 0.623693 -1.206338 32 1 0 -1.531040 -2.011383 1.027988 33 1 0 -0.364668 1.030351 1.166966 34 1 0 -1.837365 0.404580 1.946596 35 1 0 -0.144505 -2.104961 -1.696926 36 1 0 -1.792994 -2.678371 -1.366031 37 1 0 -0.405636 -3.485385 -0.613002 38 1 0 -1.054406 1.230726 -1.320756 39 1 0 -2.797409 0.069852 -2.524665 40 1 0 -5.986399 -1.439286 0.947411 41 1 0 -5.196562 -0.303454 -3.122337 42 1 0 -3.541985 2.262167 2.294075 43 1 0 3.082640 -1.341126 3.205489 44 1 0 -2.695530 4.502741 -1.113361 45 1 0 5.102670 -0.932019 2.284623 46 1 0 3.095832 -0.119910 -1.425680 47 1 0 7.237120 -0.232973 1.296010 48 1 0 5.251784 0.581299 -2.434656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065155 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708536 3.119297 4.802166 7 N 5.923243 4.725797 6.524354 2.776119 1.349364 8 N 7.145675 4.944601 6.338848 4.780481 2.188135 9 N 9.346871 12.839073 15.775454 9.535107 11.078652 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662769 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094624 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964929 4.387510 5.647982 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946706 3.789754 6.065030 4.199612 1.341273 22 C 1.711199 6.000744 10.140758 5.128632 5.859898 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122761 5.182872 6.602920 25 C 7.064436 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714805 12.425156 6.547426 7.725030 27 C 4.970870 8.057677 11.064634 4.905002 6.688810 28 C 6.075239 9.989729 13.528781 7.469772 8.744370 29 C 6.288260 9.419990 12.285299 6.074863 7.840375 30 C 6.762082 10.311607 13.470138 7.270902 8.800208 31 C 8.186766 11.701665 14.729315 8.496092 10.037669 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271453 3.889745 7.435385 2.588337 2.072547 34 H 3.395939 2.303301 6.348266 3.352709 2.058610 35 H 4.378570 4.951426 6.934977 2.524533 5.185750 36 H 4.785603 3.907389 5.443361 3.099036 5.164637 37 H 3.825302 4.602794 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850978 3.412643 6.090058 4.873476 2.130944 43 H 2.446807 6.810666 11.100100 6.172390 6.682424 44 H 7.999586 6.352468 7.067399 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041722 7.965059 46 H 4.899611 7.440488 10.142806 3.980819 6.039758 47 H 6.775534 10.845992 14.521419 8.507392 9.647220 48 H 7.111893 9.900011 12.406602 6.233182 8.151587 6 7 8 9 10 6 N 0.000000 7 N 5.084508 0.000000 8 N 6.954658 2.253119 0.000000 9 N 7.606857 10.686805 12.684546 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574493 2.424895 3.605097 10.418727 1.545763 13 C 4.665271 3.410805 4.381636 11.814029 1.533405 14 C 3.019226 5.375894 7.007238 10.087740 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516059 4.292825 4.648321 12.914412 2.574927 17 C 5.491362 3.696592 4.702689 12.206115 2.546351 18 C 1.376179 5.981976 7.749330 6.861572 4.432244 19 C 6.845840 5.213177 5.191365 14.210643 3.864400 20 C 6.826388 4.720847 5.237969 13.559323 3.841438 21 C 6.047900 2.196903 1.322916 12.271471 3.592773 22 C 2.313636 6.461955 7.933928 7.770538 4.805820 23 C 7.388278 5.367058 5.445434 14.481183 4.329588 24 C 2.452006 6.698600 8.599578 5.392198 5.541385 25 C 6.393922 1.322884 1.352374 11.729576 4.116152 26 C 3.740934 7.871589 9.663103 4.830547 6.827415 27 C 2.827274 6.511947 8.592521 4.832112 5.603621 28 C 4.874852 8.731719 10.591249 3.508915 7.926342 29 C 4.211898 7.523642 9.620566 3.510231 6.895691 30 C 5.068025 8.580303 10.576031 2.591131 7.960844 31 C 6.462643 9.712729 11.714626 1.162478 9.278423 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957518 2.728608 4.163989 9.442350 2.158854 34 H 4.052693 3.300425 3.916868 11.098555 2.193349 35 H 2.786644 5.283347 7.156327 9.301372 2.825795 36 H 4.056748 5.498584 6.956651 11.050955 2.763861 37 H 3.253733 6.380986 7.967313 10.130994 3.498647 38 H 3.779311 1.924603 4.053503 9.705138 1.932045 39 H 5.262972 3.549460 4.946780 11.503291 2.706995 40 H 7.578354 6.047562 5.742870 15.050580 4.727331 41 H 7.568410 5.299458 5.827949 13.969146 4.711577 42 H 6.398522 3.226009 2.151714 12.878644 4.001154 43 H 3.357428 7.319013 8.674759 7.741891 5.824660 44 H 7.098073 2.102355 2.148974 11.892279 4.950476 45 H 4.104281 8.276861 9.910833 5.632042 7.117905 46 H 2.445610 5.776018 7.936543 5.652445 4.823351 47 H 5.841744 9.677733 11.461580 3.490392 8.904963 48 H 4.841543 7.667858 9.824814 3.492912 7.224382 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671561 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562498 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165914 6.696815 8.332075 6.600559 4.727166 27 C 5.215390 5.817229 7.052332 5.366761 4.118164 28 C 7.356754 7.825357 9.435242 7.674174 5.974062 29 C 6.577240 7.084475 8.321759 6.637848 5.503194 30 C 7.538502 7.999581 9.435857 7.695194 6.303438 31 C 8.912709 9.321942 10.734795 9.000625 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084137 3.426236 5.618057 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384237 5.611315 43 H 4.945783 5.447442 7.187882 5.796366 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352770 6.869971 8.599348 6.909094 4.857625 46 H 4.561166 5.220533 6.206714 4.603953 3.709169 47 H 8.296815 8.726557 10.419212 8.650234 6.871338 48 H 7.040630 7.519354 8.571963 6.966060 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287336 6.818533 4.491423 4.968082 22 C 6.653075 7.288289 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910816 7.791058 1.469612 9.261215 9.159365 25 C 4.869840 4.320258 7.246766 5.536081 5.045456 26 C 9.122219 9.148239 2.509674 10.487173 10.513425 27 C 8.110646 7.571613 2.480084 9.410852 8.942282 28 C 10.317354 10.141868 3.778319 11.674593 11.519789 29 C 9.431088 8.739450 3.759510 10.714055 10.099490 30 C 10.461349 9.964244 4.270470 11.783222 11.337533 31 C 11.806495 11.181523 5.699102 13.113764 12.544874 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121120 35 H 4.555606 3.838192 4.085088 5.574611 4.989624 36 H 3.359766 2.996229 5.340806 4.140535 3.838753 37 H 4.536607 4.625541 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662454 4.779954 7.091265 4.347832 5.340086 43 H 7.571433 8.327544 2.219110 8.913143 9.580148 44 H 5.756533 4.869187 7.952468 6.317575 5.499395 45 H 9.245050 9.539787 2.743336 10.612907 10.879467 46 H 7.347854 6.611937 2.666417 8.602730 7.970690 47 H 11.248747 11.171926 4.654449 12.614970 12.548753 48 H 9.771325 8.822303 4.627364 10.999170 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035107 8.843290 0.000000 24 C 7.812727 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589198 7.940995 0.000000 26 C 8.862150 3.026626 11.096591 1.402549 9.064195 27 C 7.970217 3.773517 9.753595 1.402124 7.743816 28 C 9.899364 4.409307 12.200116 2.423994 9.888178 29 C 9.106627 4.955320 10.987196 2.424555 8.688585 30 C 10.014689 5.216016 12.155831 2.801069 9.721306 31 C 11.241148 6.621022 13.425778 4.229721 10.797862 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815497 6.126466 4.642679 3.869750 34 H 2.645209 4.589951 5.111002 6.037924 4.133856 35 H 6.389544 4.861605 5.729211 4.885453 6.511149 36 H 6.128662 5.779458 4.317198 6.388265 6.558665 37 H 6.990751 4.636522 5.931933 5.352014 7.578437 38 H 3.677784 5.656137 5.121141 5.612101 3.142318 39 H 4.678437 7.270163 3.372959 7.412482 4.269612 40 H 4.999991 8.506779 2.161903 9.977062 6.282069 41 H 5.756055 9.426843 2.144175 9.832053 5.514583 42 H 1.081217 6.932736 5.129923 8.201119 3.147972 43 H 7.601875 1.080651 9.814572 2.947165 8.461402 44 H 3.133818 8.477071 6.176577 8.506079 1.081399 45 H 9.018579 2.730278 11.340670 2.164135 9.447458 46 H 7.359751 4.036574 8.847544 2.145799 7.026595 47 H 10.755763 5.070228 13.190916 3.407444 10.804881 48 H 9.430145 5.897186 11.140171 3.408207 8.785212 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136966 8.072390 7.515528 8.387993 33 H 5.722991 4.950998 6.823971 6.188670 7.029327 34 H 7.064724 6.497788 8.284428 7.805243 8.616547 35 H 6.221853 4.672659 7.160937 5.858512 7.009834 36 H 7.681648 6.353262 8.739098 7.592283 8.704866 37 H 6.510057 5.542099 7.606024 6.792135 7.733713 38 H 6.935836 5.266473 7.790156 6.342419 7.536053 39 H 8.799231 7.013717 9.684899 8.089068 9.373509 40 H 11.144195 10.235120 12.380566 11.565748 12.578987 41 H 11.211400 9.484433 12.144831 10.563663 11.854742 42 H 9.182170 8.519777 10.299931 9.712249 10.545987 43 H 2.919663 4.319347 4.254877 5.319402 5.297117 44 H 9.628454 8.158865 10.340784 8.982211 10.048083 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346561 3.260658 0.000000 34 H 9.978160 2.602797 1.779958 0.000000 35 H 8.251236 3.058822 4.252121 4.736963 0.000000 36 H 9.983280 2.498965 4.712835 4.525490 1.776459 37 H 9.042135 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589334 3.459932 3.477963 39 H 10.522050 4.307734 4.524260 4.585401 3.528861 40 H 13.936277 4.492661 6.144199 4.648946 6.446966 41 H 12.999039 5.794676 6.597300 6.122058 5.549820 42 H 11.818810 4.889796 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654397 5.370173 5.918748 44 H 11.027729 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837417 5.915390 7.075652 6.690393 46 H 4.597038 5.568313 4.474369 5.998647 3.809696 47 H 2.673509 8.950710 7.707127 9.120088 8.182321 48 H 2.674384 8.044788 6.687141 8.335624 6.072905 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635668 43 H 6.816072 5.598821 6.649547 8.330696 9.346444 44 H 7.242016 8.324911 3.666386 4.653243 7.098189 45 H 7.995449 6.727358 7.455589 9.302916 11.180917 46 H 5.518143 4.924139 4.365741 5.997838 9.479411 47 H 9.726736 8.522572 8.816988 10.741556 13.283003 48 H 7.835580 7.201580 6.436657 8.065927 11.908732 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596056 0.000000 44 H 5.778465 4.165007 9.283885 0.000000 45 H 11.649227 9.215909 2.257407 10.094298 0.000000 46 H 8.466175 7.973173 4.789496 7.416625 4.295727 47 H 13.195575 11.109049 4.704659 11.264529 2.453955 48 H 10.508264 10.125048 6.341305 8.960097 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472935872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2243 2048. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000553 -0.000002529 -0.000001712 2 9 0.000000373 -0.000001857 -0.000000331 3 9 -0.000000223 0.000001118 0.000000324 4 8 -0.000000234 0.000001171 0.000000510 5 7 0.000000025 -0.000000846 0.000002556 6 7 0.000000136 -0.000000176 -0.000001211 7 7 -0.000000144 0.000000301 0.000003008 8 7 0.000000034 -0.000000942 0.000004408 9 7 -0.000000369 0.000001944 -0.000000584 10 6 -0.000000030 0.000000045 0.000000154 11 6 0.000000080 -0.000000294 -0.000001305 12 6 0.000000162 -0.000001107 0.000001133 13 6 -0.000000072 0.000000335 0.000000220 14 6 -0.000000074 0.000000865 -0.000002234 15 6 0.000000227 -0.000000873 -0.000001353 16 6 0.000000110 -0.000000636 -0.000000043 17 6 -0.000000317 0.000001580 0.000000494 18 6 0.000000217 -0.000000972 -0.000001366 19 6 0.000000089 -0.000000392 -0.000000002 20 6 -0.000000379 0.000001865 0.000000531 21 6 0.000000122 -0.000001396 0.000003250 22 6 0.000000502 -0.000002235 -0.000001657 23 6 -0.000000186 0.000000863 0.000000286 24 6 0.000000124 -0.000000360 -0.000001188 25 6 -0.000000250 0.000000275 0.000004287 26 6 0.000000217 -0.000001067 -0.000001456 27 6 -0.000000178 0.000000947 -0.000000774 28 6 0.000000126 -0.000000501 -0.000001215 29 6 -0.000000341 0.000001559 -0.000000682 30 6 -0.000000163 0.000000835 -0.000000872 31 6 -0.000000102 0.000001498 -0.000000795 32 1 0.000000260 -0.000001085 -0.000001594 33 1 0.000000194 -0.000001168 0.000001164 34 1 0.000000346 -0.000002000 0.000000831 35 1 -0.000000236 0.000001639 -0.000001945 36 1 -0.000000154 0.000001253 -0.000002200 37 1 0.000000019 0.000000565 -0.000003248 38 1 -0.000000295 0.000001244 0.000001494 39 1 -0.000000470 0.000002345 0.000000672 40 1 0.000000231 -0.000001173 -0.000000209 41 1 -0.000000572 0.000002841 0.000000755 42 1 0.000000360 -0.000002400 0.000002945 43 1 0.000000641 -0.000003040 -0.000001812 44 1 -0.000000373 0.000000954 0.000005001 45 1 0.000000468 -0.000002069 -0.000001796 46 1 -0.000000256 0.000001505 -0.000000605 47 1 0.000000274 -0.000001019 -0.000001495 48 1 -0.000000469 0.000002585 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001363 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 0.000000020 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 3.73D-11 DEPred=-3.31D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00225 0.00286 0.00367 0.00534 Eigenvalues --- 0.00562 0.00982 0.01241 0.01485 0.01542 Eigenvalues --- 0.01808 0.01905 0.01961 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02163 0.02175 0.02186 Eigenvalues --- 0.02191 0.02206 0.02211 0.02230 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02297 0.02470 Eigenvalues --- 0.02519 0.02558 0.02894 0.03202 0.03889 Eigenvalues --- 0.04831 0.04957 0.05515 0.05616 0.05696 Eigenvalues --- 0.05782 0.05849 0.06493 0.06664 0.06785 Eigenvalues --- 0.07466 0.08091 0.08541 0.09336 0.12343 Eigenvalues --- 0.14346 0.14643 0.15756 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16065 0.16074 0.16181 0.16862 0.17376 Eigenvalues --- 0.17636 0.18880 0.20107 0.21990 0.22324 Eigenvalues --- 0.22743 0.22972 0.23425 0.23832 0.24182 Eigenvalues --- 0.24379 0.24696 0.24936 0.25000 0.25071 Eigenvalues --- 0.25082 0.25691 0.25861 0.26459 0.27332 Eigenvalues --- 0.28227 0.28684 0.29586 0.30377 0.31362 Eigenvalues --- 0.32501 0.32997 0.33963 0.34451 0.34497 Eigenvalues --- 0.34526 0.34608 0.34805 0.35106 0.35230 Eigenvalues --- 0.35398 0.35411 0.35459 0.35523 0.35544 Eigenvalues --- 0.35590 0.35631 0.35790 0.35945 0.36030 Eigenvalues --- 0.36417 0.41337 0.41960 0.42485 0.42647 Eigenvalues --- 0.42978 0.44770 0.45154 0.45871 0.46195 Eigenvalues --- 0.46725 0.46927 0.47599 0.47674 0.47789 Eigenvalues --- 0.48657 0.48952 0.49454 0.50316 0.52595 Eigenvalues --- 0.53561 0.54221 0.56402 0.57103 0.61217 Eigenvalues --- 0.64534 0.66766 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.13329519D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02492787D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 0.00000 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3.13852 D30 -0.91714 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00000 1.24913 D32 -2.98517 0.00000 0.00000 0.00001 0.00001 -2.98516 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82146 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93754 0.00000 0.00000 0.00000 0.00000 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11316 -0.00000 0.00000 0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 0.00000 0.00000 1.02341 D60 -3.11751 0.00000 0.00000 0.00000 0.00000 -3.11751 D61 1.06367 0.00000 0.00000 0.00000 0.00000 1.06367 D62 -1.02609 0.00000 0.00000 0.00000 0.00000 -1.02609 D63 1.92640 0.00000 0.00000 0.00001 0.00001 1.92641 D64 -1.24223 0.00000 0.00000 0.00001 0.00001 -1.24222 D65 -2.17898 0.00000 0.00000 0.00001 0.00001 -2.17897 D66 0.93557 0.00000 0.00000 0.00001 0.00001 0.93559 D67 -0.11185 0.00000 0.00000 0.00001 0.00001 -0.11183 D68 3.00271 0.00000 0.00000 0.00001 0.00001 3.00272 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04982 0.00000 0.00000 0.00005 0.00005 -3.04977 D90 0.09232 0.00000 0.00000 0.00005 0.00005 0.09237 D91 0.09601 0.00000 0.00000 0.00006 0.00006 0.09606 D92 -3.04504 0.00000 0.00000 0.00006 0.00006 -3.04498 D93 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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=-8.074853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706928 2.571206 2 9 0 -3.564561 -1.105291 1.741182 3 9 0 -7.000145 -1.093518 -1.430057 4 8 0 -0.861770 0.275461 -1.258446 5 7 0 -2.122286 2.034148 0.721336 6 7 0 1.547169 -1.025375 0.236492 7 7 0 -1.818813 2.733214 -0.392214 8 7 0 -3.501129 3.733183 0.724218 9 7 0 8.640324 0.951466 -1.672309 10 6 0 -1.551564 -0.214011 -0.138226 11 6 0 -0.886400 -1.566813 0.263285 12 6 0 -1.423446 0.801868 1.019773 13 6 0 -3.028293 -0.454905 -0.473742 14 6 0 -0.802947 -2.518207 -0.931485 15 6 0 0.476644 -1.387771 0.874402 16 6 0 -3.962203 -0.885164 0.468919 17 6 0 -3.505778 -0.253432 -1.770218 18 6 0 2.647597 -0.971241 1.061111 19 6 0 -5.297949 -1.106789 0.179789 20 6 0 -4.837874 -0.462844 -2.111776 21 6 0 -3.127331 2.640818 1.370066 22 6 0 2.399823 -1.308871 2.368515 23 6 0 -5.713312 -0.886414 -1.124667 24 6 0 3.942187 -0.567592 0.494664 25 6 0 -2.675489 3.740225 -0.346850 26 6 0 5.121656 -0.596216 1.253070 27 6 0 4.007525 -0.140541 -0.839244 28 6 0 6.330164 -0.206320 0.701543 29 6 0 5.211323 0.250998 -1.402089 30 6 0 6.381959 0.221166 -0.632882 31 6 0 7.627011 0.623733 -1.206321 32 1 0 -1.531046 -2.011384 1.027996 33 1 0 -0.364654 1.030348 1.166943 34 1 0 -1.837351 0.404591 1.946585 35 1 0 -0.144509 -2.104989 -1.696916 36 1 0 -1.793002 -2.678387 -1.366021 37 1 0 -0.405650 -3.485404 -0.612982 38 1 0 -1.054401 1.230703 -1.320778 39 1 0 -2.797415 0.069823 -2.524670 40 1 0 -5.986400 -1.439260 0.947435 41 1 0 -5.196572 -0.303478 -3.122329 42 1 0 -3.541957 2.262194 2.294057 43 1 0 3.082640 -1.341143 3.205489 44 1 0 -2.695508 4.502728 -1.113407 45 1 0 5.102685 -0.932144 2.284587 46 1 0 3.095804 -0.119792 -1.425639 47 1 0 7.237132 -0.233070 1.295984 48 1 0 5.251752 0.581443 -2.434607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602968 4.267239 6.291518 0.000000 5 N 5.065170 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329189 8.708536 3.119295 4.802151 7 N 5.923260 4.725794 6.524354 2.776119 1.349364 8 N 7.145690 4.944600 6.338852 4.780482 2.188135 9 N 9.346870 12.839057 15.775453 9.535096 11.078606 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662783 2.956698 6.379163 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915650 4.094629 6.378367 2.813352 5.019602 15 C 1.747746 4.142757 7.829399 3.017737 4.299697 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250709 9.964928 4.387513 5.647972 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946719 3.789753 6.065034 4.199613 1.341273 22 C 1.711199 6.000739 10.140756 5.128640 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628512 11.122760 5.182870 6.602899 25 C 7.064452 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425157 6.547436 7.725041 27 C 4.970868 8.057656 11.064629 4.904979 6.688742 28 C 6.075238 9.989723 13.528783 7.469778 8.744369 29 C 6.288259 9.419968 12.285294 6.074841 7.840305 30 C 6.762081 10.311592 13.470137 7.270893 8.800170 31 C 8.186764 11.701649 14.729314 8.496082 10.037626 32 H 2.769122 2.337695 6.065932 3.302333 4.099991 33 H 3.271472 3.889744 7.435385 2.588337 2.072547 34 H 3.395949 2.303299 6.348266 3.352709 2.058610 35 H 4.378563 4.951432 6.934986 2.524532 5.185750 36 H 4.785598 3.907398 5.443367 3.099030 5.164637 37 H 3.825289 4.602798 7.062301 3.843017 5.932343 38 H 5.198625 4.597105 6.384811 0.976462 2.440519 39 H 6.457123 4.490757 4.496051 2.322139 3.853690 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850989 3.412643 6.090065 4.873477 2.130943 43 H 2.446808 6.810661 11.100097 6.172398 6.682429 44 H 7.999603 6.352465 7.067399 4.610143 3.128699 45 H 4.432394 8.685990 12.661087 7.041742 7.965102 46 H 4.899609 7.440459 10.142798 3.980776 6.039654 47 H 6.775534 10.845991 14.521422 8.507404 9.647238 48 H 7.111891 9.899983 12.406595 6.233148 8.151489 6 7 8 9 10 6 N 0.000000 7 N 5.084495 0.000000 8 N 6.954643 2.253119 0.000000 9 N 7.606857 10.686759 12.684485 0.000000 10 C 3.225038 2.970196 4.486084 10.372383 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574478 2.424895 3.605097 10.418692 1.545763 13 C 4.665268 3.410804 4.381639 11.814020 1.533405 14 C 3.019232 5.375892 7.007240 10.087756 2.549315 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648322 12.914401 2.574927 17 C 5.491361 3.696593 4.702694 12.206111 2.546351 18 C 1.376179 5.981969 7.749318 6.861572 4.432241 19 C 6.845837 5.213175 5.191367 14.210635 3.864400 20 C 6.826388 4.720848 5.237975 13.559322 3.841439 21 C 6.047884 2.196904 1.322916 12.271416 3.592775 22 C 2.313636 6.461963 7.933931 7.770536 4.805823 23 C 7.388277 5.367058 5.445438 14.481180 4.329588 24 C 2.452006 6.698582 8.599553 5.392198 5.541379 25 C 6.393908 1.322884 1.352374 11.729520 4.116152 26 C 3.740931 7.871605 9.663116 4.830547 6.827419 27 C 2.827276 6.511875 8.592441 4.832112 5.603597 28 C 4.874850 8.731723 10.591247 3.508915 7.926343 29 C 4.211900 7.523566 9.620479 3.510231 6.895667 30 C 5.068025 8.580266 10.575983 2.591131 7.960833 31 C 6.462643 9.712686 11.714570 1.162478 9.278410 32 H 3.327777 4.960948 6.080588 10.932836 2.142672 33 H 2.957499 2.728608 4.163988 9.442309 2.158854 34 H 4.052677 3.300425 3.916868 11.098520 2.193348 35 H 2.786648 5.283346 7.156328 9.301387 2.825796 36 H 4.056752 5.498580 6.956653 11.050970 2.763860 37 H 3.253744 6.380985 7.967314 10.131023 3.498647 38 H 3.779305 1.924602 4.053503 9.705114 1.932045 39 H 5.262972 3.549462 4.946786 11.503290 2.706995 40 H 7.578350 6.047560 5.742871 15.050571 4.727331 41 H 7.568412 5.299460 5.827956 13.969149 4.711577 42 H 6.398506 3.226009 2.151714 12.878588 4.001156 43 H 3.357428 7.319022 8.674762 7.741888 5.824664 44 H 7.098060 2.102355 2.148974 11.892221 4.950476 45 H 4.104276 8.276911 9.910885 5.632043 7.117919 46 H 2.445615 5.775904 7.936424 5.652445 4.823313 47 H 5.841742 9.677757 11.461602 3.490392 8.904970 48 H 4.841547 7.667749 9.824692 3.492912 7.224350 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485576 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440609 5.902381 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840668 5.823003 20 C 4.740655 4.802542 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604571 6.108636 5.428061 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562479 7.038332 5.324951 3.581464 25 C 5.633627 3.474077 4.211851 6.558672 6.141965 26 C 6.165912 6.696822 8.332078 6.600549 4.727165 27 C 5.215393 5.817174 7.052316 5.366791 4.118165 28 C 7.356752 7.825354 9.435243 7.674170 5.974061 29 C 6.577243 7.084421 8.321743 6.637877 5.503195 30 C 7.538503 7.999552 9.435849 7.695207 6.303438 31 C 8.912710 9.321909 10.734787 9.000640 7.713839 32 H 1.094529 2.815321 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117164 35 H 2.163891 4.179222 3.540501 1.090952 2.740786 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939406 40 H 5.147264 5.084136 3.426236 5.618064 6.463661 41 H 5.624587 5.710979 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912440 6.384240 5.611311 43 H 4.945783 5.447445 7.187884 5.796363 3.496764 44 H 6.481318 4.457013 5.009794 7.273817 6.979392 45 H 6.352764 6.870003 8.599358 6.909067 4.857620 46 H 4.561171 5.220451 6.206688 4.604004 3.709172 47 H 8.296813 8.726568 10.419217 8.650222 6.871336 48 H 7.040635 7.519281 8.571940 6.966103 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287341 6.818520 4.491425 4.968088 22 C 6.653073 7.288291 1.372841 8.005440 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910809 7.791057 1.469612 9.261210 9.159366 25 C 4.869840 4.320261 7.246758 5.536081 5.045460 26 C 9.122219 9.148245 2.509674 10.487173 10.513430 27 C 8.110630 7.571603 2.480084 9.410840 8.942276 28 C 10.317352 10.141872 3.778319 11.674591 11.519793 29 C 9.431072 8.739440 3.759510 10.714043 10.099484 30 C 10.461339 9.964242 4.270470 11.783215 11.337533 31 C 11.806485 11.181520 5.699102 13.113756 12.544874 32 H 2.737053 3.849670 4.306280 3.965766 4.815729 33 H 4.135068 4.487947 3.618178 5.466189 5.743633 34 H 2.891706 4.126896 4.774069 4.169122 5.121120 35 H 4.555612 3.838198 4.085089 5.574619 4.989632 36 H 3.359774 2.996228 5.340808 4.140544 3.838754 37 H 4.536609 4.625541 4.294871 5.497353 5.570176 38 H 4.016867 2.900673 4.922067 5.071811 4.220005 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662458 4.779960 7.091250 4.347836 5.340093 43 H 7.571430 8.327546 2.219110 8.913140 9.580149 44 H 5.756532 4.869189 7.952461 6.317574 5.499398 45 H 9.245056 9.539797 2.743334 10.612911 10.879475 46 H 7.347830 6.611920 2.666417 8.602712 7.970679 47 H 11.248749 11.171934 4.654449 12.614972 12.548760 48 H 9.771303 8.822288 4.627364 10.999154 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035112 8.843288 0.000000 24 C 7.812702 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589200 7.940974 0.000000 26 C 8.862159 3.026627 11.096593 1.402549 9.064212 27 C 7.970143 3.773515 9.753587 1.402124 7.743738 28 C 9.899360 4.409307 12.200118 2.423994 9.888181 29 C 9.106549 4.955318 10.987188 2.424555 8.688500 30 C 10.014645 5.216014 12.155828 2.801069 9.721263 31 C 11.241097 6.621020 13.425775 4.229720 10.797811 32 H 4.930326 4.212156 4.836409 5.685531 6.023367 33 H 3.204256 3.815502 6.126466 4.642656 3.869750 34 H 2.645209 4.589949 5.111003 6.037904 4.133856 35 H 6.389545 4.861601 5.729220 4.885458 6.511149 36 H 6.128666 5.779456 4.317204 6.388270 6.558664 37 H 6.990753 4.636518 5.931934 5.352027 7.578437 38 H 3.677785 5.656146 5.121141 5.612093 3.142318 39 H 4.678443 7.270168 3.372959 7.412483 4.269616 40 H 4.999993 8.506774 2.161903 9.977056 6.282068 41 H 5.756062 9.426845 2.144175 9.832056 5.514588 42 H 1.081217 6.932734 5.129930 8.201092 3.147972 43 H 7.601877 1.080651 9.814571 2.947164 8.461410 44 H 3.133819 8.477080 6.176578 8.506059 1.081399 45 H 9.018624 2.730280 11.340674 2.164135 9.447512 46 H 7.359643 4.036571 8.847532 2.145799 7.026474 47 H 10.755780 5.070229 13.190921 3.407444 10.804907 48 H 9.430037 5.897183 11.140160 3.408206 8.785089 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452102 1.428652 32 H 6.805278 6.136970 8.072388 7.515532 8.387994 33 H 5.723000 4.950931 6.823967 6.188605 7.029291 34 H 7.064727 6.497737 8.284422 7.805192 8.616517 35 H 6.221841 4.672691 7.160931 5.858543 7.009846 36 H 7.681638 6.353288 8.739094 7.592309 8.704877 37 H 6.510044 5.542149 7.606021 6.792184 7.733737 38 H 6.935850 5.266430 7.790162 6.342376 7.536035 39 H 8.799239 7.013709 9.684906 8.089060 9.373509 40 H 11.144193 10.235107 12.380563 11.565735 12.578979 41 H 11.211407 9.484431 12.144838 10.563662 11.854745 42 H 9.182176 8.519706 10.299924 9.712173 10.545941 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628474 8.158785 10.340790 8.982123 10.048039 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346522 3.260660 0.000000 34 H 9.978126 2.602799 1.779958 0.000000 35 H 8.251250 3.058822 4.252116 4.736962 0.000000 36 H 9.983293 2.498965 4.712833 4.525492 1.776459 37 H 9.042163 2.476300 4.854053 4.871675 1.774444 38 H 8.703358 4.031756 2.589334 3.459932 3.477963 39 H 10.522049 4.307730 4.524261 4.585402 3.528865 40 H 13.936268 4.492659 6.144198 4.648945 6.446974 41 H 12.999042 5.794671 6.597301 6.122059 5.549828 42 H 11.818758 4.889799 3.589301 2.545015 6.822229 43 H 6.631449 5.145562 4.654404 5.370172 5.918744 44 H 11.027676 6.955230 4.763434 5.186011 7.107039 45 H 4.580330 6.837410 5.915429 7.075678 6.690365 46 H 4.597039 5.568320 4.474268 5.998574 3.809754 47 H 2.673509 8.950707 7.707141 9.120095 8.182307 48 H 2.674384 8.044795 6.687055 8.335557 6.072951 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147057 4.691985 2.415594 0.000000 40 H 4.946928 6.145435 6.049637 4.949997 0.000000 41 H 4.506562 6.274903 4.770417 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346116 4.635672 43 H 6.816070 5.598817 6.649556 8.330702 9.346439 44 H 7.242013 8.324910 3.666386 4.653246 7.098188 45 H 7.995424 6.727318 7.455621 9.302928 11.180919 46 H 5.518187 4.924219 4.365666 5.997821 9.479394 47 H 9.726724 8.522555 8.817006 10.741567 13.283003 48 H 7.835619 7.201650 6.436593 8.065913 11.908716 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472029 7.596053 0.000000 44 H 5.778469 4.165007 9.283894 0.000000 45 H 11.649234 9.215949 2.257415 10.094356 0.000000 46 H 8.466168 7.973071 4.789491 7.416501 4.295726 47 H 13.195584 11.109061 4.704661 11.264559 2.453957 48 H 10.508260 10.124945 6.341299 8.959966 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478937219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2433 915. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000553 -0.000002532 -0.000001648 2 9 0.000000353 -0.000001891 -0.000000267 3 9 -0.000000215 0.000001114 0.000000306 4 8 -0.000000227 0.000001159 0.000000534 5 7 0.000000151 -0.000000866 0.000002451 6 7 -0.000000033 -0.000000231 -0.000001147 7 7 -0.000000278 0.000000304 0.000003206 8 7 -0.000000013 -0.000000845 0.000004354 9 7 -0.000000386 0.000001928 -0.000000575 10 6 -0.000000028 0.000000080 0.000000193 11 6 0.000000141 -0.000000345 -0.000001282 12 6 0.000000196 -0.000001105 0.000001154 13 6 -0.000000040 0.000000313 0.000000240 14 6 -0.000000087 0.000000885 -0.000002219 15 6 0.000000269 -0.000000786 -0.000001490 16 6 0.000000151 -0.000000582 -0.000000104 17 6 -0.000000364 0.000001579 0.000000437 18 6 0.000000324 -0.000000951 -0.000001330 19 6 -0.000000009 -0.000000415 -0.000000075 20 6 -0.000000337 0.000001880 0.000000533 21 6 0.000000145 -0.000001437 0.000003179 22 6 0.000000432 -0.000002252 -0.000001692 23 6 -0.000000162 0.000000858 0.000000366 24 6 0.000000076 -0.000000359 -0.000001210 25 6 -0.000000188 0.000000246 0.000004250 26 6 0.000000272 -0.000001021 -0.000001472 27 6 -0.000000116 0.000000949 -0.000000827 28 6 0.000000107 -0.000000454 -0.000001314 29 6 -0.000000279 0.000001526 -0.000000627 30 6 -0.000000134 0.000000840 -0.000000872 31 6 -0.000000214 0.000001466 -0.000000755 32 1 0.000000289 -0.000001087 -0.000001587 33 1 0.000000187 -0.000001192 0.000001163 34 1 0.000000347 -0.000001981 0.000000824 35 1 -0.000000234 0.000001632 -0.000001961 36 1 -0.000000154 0.000001243 -0.000002205 37 1 0.000000025 0.000000560 -0.000003268 38 1 -0.000000323 0.000001245 0.000001471 39 1 -0.000000474 0.000002363 0.000000672 40 1 0.000000254 -0.000001178 -0.000000187 41 1 -0.000000568 0.000002845 0.000000761 42 1 0.000000337 -0.000002414 0.000002984 43 1 0.000000655 -0.000003047 -0.000001794 44 1 -0.000000394 0.000000980 0.000005022 45 1 0.000000473 -0.000002053 -0.000001753 46 1 -0.000000254 0.000001484 -0.000000621 47 1 0.000000247 -0.000001009 -0.000001479 48 1 -0.000000476 0.000002553 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005022 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000030 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= -3.73D-11 DEPred=-8.07D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00088 0.00179 0.00290 0.00364 0.00555 Eigenvalues --- 0.00577 0.00984 0.01252 0.01499 0.01544 Eigenvalues --- 0.01808 0.01910 0.01977 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02167 0.02176 0.02187 Eigenvalues --- 0.02192 0.02207 0.02211 0.02236 0.02241 Eigenvalues --- 0.02252 0.02270 0.02279 0.02297 0.02474 Eigenvalues --- 0.02520 0.02559 0.02895 0.03188 0.03899 Eigenvalues --- 0.04872 0.04971 0.05524 0.05620 0.05697 Eigenvalues --- 0.05785 0.05852 0.06527 0.06665 0.06797 Eigenvalues --- 0.07486 0.08149 0.08556 0.09347 0.12496 Eigenvalues --- 0.14636 0.14843 0.15732 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16012 Eigenvalues --- 0.16063 0.16074 0.16194 0.16865 0.17379 Eigenvalues --- 0.17697 0.18922 0.20088 0.21993 0.22324 Eigenvalues --- 0.22759 0.23039 0.23421 0.23948 0.24212 Eigenvalues --- 0.24379 0.24688 0.24934 0.24990 0.25049 Eigenvalues --- 0.25089 0.25709 0.25862 0.26473 0.27353 Eigenvalues --- 0.28276 0.28712 0.29594 0.30507 0.31413 Eigenvalues --- 0.32488 0.33011 0.33926 0.34452 0.34506 Eigenvalues --- 0.34527 0.34607 0.34804 0.35115 0.35319 Eigenvalues --- 0.35402 0.35412 0.35468 0.35526 0.35548 Eigenvalues --- 0.35588 0.35633 0.35784 0.35947 0.36044 Eigenvalues --- 0.36393 0.41317 0.41939 0.42512 0.42794 Eigenvalues --- 0.43010 0.44751 0.45172 0.45852 0.46251 Eigenvalues --- 0.46743 0.46989 0.47604 0.47675 0.47838 Eigenvalues --- 0.48707 0.48956 0.49430 0.50315 0.52605 Eigenvalues --- 0.53587 0.54296 0.56512 0.57152 0.61304 Eigenvalues --- 0.64524 0.66691 1.26896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.00874595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35684 0.64316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 -0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.545897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706919 2.571205 2 9 0 -3.564563 -1.105303 1.741176 3 9 0 -7.000141 -1.093519 -1.430070 4 8 0 -0.861770 0.275475 -1.258439 5 7 0 -2.122295 2.034147 0.721351 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818822 2.733220 -0.392195 8 7 0 -3.501143 3.733177 0.724239 9 7 0 8.640333 0.951438 -1.672320 10 6 0 -1.551565 -0.214005 -0.138223 11 6 0 -0.886398 -1.566809 0.263282 12 6 0 -1.423451 0.801867 1.019782 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802943 -2.518197 -0.931493 15 6 0 0.476646 -1.387766 0.874399 16 6 0 -3.962203 -0.885169 0.468913 17 6 0 -3.505776 -0.253422 -1.770219 18 6 0 2.647598 -0.971237 1.061109 19 6 0 -5.297948 -1.106796 0.179779 20 6 0 -4.837871 -0.462835 -2.111781 21 6 0 -3.127343 2.640810 1.370081 22 6 0 2.399823 -1.308863 2.368514 23 6 0 -5.713309 -0.886413 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675501 3.740228 -0.346826 26 6 0 5.121652 -0.596175 1.253080 27 6 0 4.007537 -0.140588 -0.839261 28 6 0 6.330161 -0.206287 0.701552 29 6 0 5.211336 0.250944 -1.402108 30 6 0 6.381965 0.221151 -0.632889 31 6 0 7.627019 0.623711 -1.206330 32 1 0 -1.531043 -2.011384 1.027990 33 1 0 -0.364661 1.030349 1.166956 34 1 0 -1.837358 0.404584 1.946591 35 1 0 -0.144507 -2.104973 -1.696923 36 1 0 -1.792998 -2.678378 -1.366029 37 1 0 -0.405643 -3.485394 -0.612996 38 1 0 -1.054404 1.230716 -1.320766 39 1 0 -2.797412 0.069840 -2.524667 40 1 0 -5.986399 -1.439274 0.947422 41 1 0 -5.196567 -0.303463 -3.122333 42 1 0 -3.541970 2.262178 2.294069 43 1 0 3.082639 -1.341136 3.205489 44 1 0 -2.695521 4.502736 -1.113380 45 1 0 5.102674 -0.932063 2.284611 46 1 0 3.095822 -0.119869 -1.425665 47 1 0 7.237123 -0.233005 1.296003 48 1 0 5.251772 0.581352 -2.434638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065162 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119297 4.802158 7 N 5.923251 4.725795 6.524353 2.776119 1.349364 8 N 7.145681 4.944601 6.338851 4.780482 2.188135 9 N 9.346871 12.839066 15.775454 9.535102 11.078631 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662775 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647977 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651441 21 C 5.946711 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128636 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628517 11.122761 5.182872 6.602909 25 C 7.064443 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547430 7.725030 27 C 4.970869 8.057669 11.064633 4.904994 6.688783 28 C 6.075239 9.989725 13.528782 7.469774 8.744366 29 C 6.288260 9.419981 12.285297 6.074855 7.840347 30 C 6.762081 10.311600 13.470138 7.270898 8.800191 31 C 8.186765 11.701657 14.729316 8.496088 10.037649 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271462 3.889745 7.435385 2.588337 2.072547 34 H 3.395943 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934982 2.524533 5.185750 36 H 4.785601 3.907394 5.443364 3.099033 5.164637 37 H 3.825296 4.602796 7.062300 3.843017 5.932344 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850982 3.412643 6.090062 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172394 6.682426 44 H 7.999593 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041729 7.965071 46 H 4.899610 7.440477 10.142804 3.980803 6.039719 47 H 6.775534 10.845990 14.521420 8.507396 9.647222 48 H 7.111892 9.900000 12.406600 6.233170 8.151548 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686785 12.684518 0.000000 10 C 3.225041 2.970196 4.486083 10.372391 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418711 1.545763 13 C 4.665270 3.410804 4.381638 11.814026 1.533405 14 C 3.019229 5.375893 7.007239 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648321 12.914407 2.574927 17 C 5.491362 3.696592 4.702692 12.206114 2.546351 18 C 1.376179 5.981973 7.749324 6.861572 4.432242 19 C 6.845839 5.213175 5.191366 14.210639 3.864400 20 C 6.826388 4.720847 5.237973 13.559324 3.841438 21 C 6.047893 2.196903 1.322916 12.271446 3.592774 22 C 2.313636 6.461959 7.933929 7.770537 4.805821 23 C 7.388278 5.367057 5.445436 14.481182 4.329588 24 C 2.452006 6.698592 8.599566 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729551 4.116152 26 C 3.740933 7.871593 9.663103 4.830547 6.827415 27 C 2.827275 6.511919 8.592489 4.832112 5.603611 28 C 4.874851 8.731718 10.591243 3.508915 7.926341 29 C 4.211899 7.523612 9.620530 3.510231 6.895681 30 C 5.068025 8.580287 10.576009 2.591131 7.960839 31 C 6.462643 9.712710 11.714601 1.162478 9.278417 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442331 2.158854 34 H 4.052685 3.300425 3.916868 11.098539 2.193349 35 H 2.786646 5.283347 7.156328 9.301379 2.825795 36 H 4.056750 5.498582 6.956652 11.050962 2.763861 37 H 3.253738 6.380986 7.967313 10.131007 3.498647 38 H 3.779309 1.924603 4.053503 9.705128 1.932045 39 H 5.262972 3.549461 4.946784 11.503292 2.706995 40 H 7.578352 6.047560 5.742870 15.050576 4.727331 41 H 7.568411 5.299459 5.827953 13.969149 4.711577 42 H 6.398514 3.226009 2.151714 12.878617 4.001155 43 H 3.357428 7.319018 8.674759 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892254 4.950476 45 H 4.104280 8.276877 9.910848 5.632042 7.117909 46 H 2.445611 5.775976 7.936498 5.652445 4.823337 47 H 5.841743 9.677739 11.461582 3.490392 8.904965 48 H 4.841545 7.667816 9.824766 3.492912 7.224370 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428062 22 C 3.911239 4.570743 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165913 6.696815 8.332075 6.600557 4.727166 27 C 5.215391 5.817207 7.052326 5.366773 4.118164 28 C 7.356753 7.825353 9.435242 7.674173 5.974061 29 C 6.577241 7.084453 8.321753 6.637859 5.503194 30 C 7.538503 7.999567 9.435854 7.695200 6.303438 31 C 8.912710 9.321927 10.734792 9.000632 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352768 6.869980 8.599351 6.909086 4.857623 46 H 4.561168 5.220502 6.206705 4.603971 3.709170 47 H 8.296815 8.726557 10.419213 8.650231 6.871337 48 H 7.040632 7.519325 8.571955 6.966077 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818526 4.491424 4.968086 22 C 6.653073 7.288290 1.372841 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246763 5.536080 5.045458 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110640 7.571610 2.480084 9.410848 8.942281 28 C 10.317353 10.141870 3.778319 11.674591 11.519791 29 C 9.431082 8.739447 3.759510 10.714051 10.099489 30 C 10.461345 9.964244 4.270470 11.783219 11.337534 31 C 11.806491 11.181522 5.699102 13.113761 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126895 4.774075 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996229 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091257 4.347835 5.340090 43 H 7.571431 8.327545 2.219110 8.913141 9.580148 44 H 5.756532 4.869188 7.952465 6.317574 5.499396 45 H 9.245051 9.539791 2.743336 10.612907 10.879470 46 H 7.347845 6.611932 2.666417 8.602724 7.970687 47 H 11.248747 11.171929 4.654449 12.614970 12.548756 48 H 9.771317 8.822298 4.627364 10.999165 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812714 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589199 7.940985 0.000000 26 C 8.862149 3.026626 11.096591 1.402549 9.064198 27 C 7.970187 3.773516 9.753592 1.402124 7.743785 28 C 9.899357 4.409307 12.200117 2.423994 9.888175 29 C 9.106595 4.955319 10.987193 2.424555 8.688551 30 C 10.014668 5.216015 12.155830 2.801069 9.721287 31 C 11.241125 6.621021 13.425777 4.229721 10.797839 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815498 6.126466 4.642667 3.869750 34 H 2.645209 4.589949 5.111003 6.037914 4.133856 35 H 6.389545 4.861603 5.729216 4.885455 6.511149 36 H 6.128665 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636521 5.931934 5.352020 7.578437 38 H 3.677785 5.656142 5.121141 5.612098 3.142318 39 H 4.678441 7.270165 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832055 5.514585 42 H 1.081217 6.932733 5.129928 8.201105 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461405 44 H 3.133818 8.477075 6.176577 8.506070 1.081399 45 H 9.018590 2.730279 11.340671 2.164135 9.447474 46 H 7.359710 4.036573 8.847540 2.145799 7.026550 47 H 10.755764 5.070228 13.190918 3.407444 10.804886 48 H 9.430102 5.897185 11.140168 3.408207 8.785164 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136968 8.072389 7.515529 8.387993 33 H 5.722991 4.950970 6.823965 6.188643 7.029310 34 H 7.064722 6.497767 8.284422 7.805221 8.616533 35 H 6.221850 4.672671 7.160936 5.858524 7.009840 36 H 7.681645 6.353272 8.739098 7.592293 8.704871 37 H 6.510054 5.542118 7.606026 6.792155 7.733724 38 H 6.935841 5.266457 7.790157 6.342403 7.536046 39 H 8.799234 7.013715 9.684902 8.089066 9.373510 40 H 11.144193 10.235115 12.380564 11.565743 12.578984 41 H 11.211403 9.484433 12.144834 10.563664 11.854744 42 H 9.182167 8.519747 10.299923 9.712217 10.545965 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628458 8.158834 10.340783 8.982176 10.048064 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346543 3.260659 0.000000 34 H 9.978144 2.602798 1.779958 0.000000 35 H 8.251242 3.058822 4.252118 4.736963 0.000000 36 H 9.983286 2.498965 4.712834 4.525491 1.776459 37 H 9.042148 2.476301 4.854053 4.871675 1.774444 38 H 8.703370 4.031756 2.589334 3.459932 3.477963 39 H 10.522050 4.307732 4.524261 4.585401 3.528863 40 H 13.936273 4.492660 6.144198 4.648945 6.446970 41 H 12.999041 5.794673 6.597300 6.122059 5.549824 42 H 11.818785 4.889798 3.589301 2.545015 6.822227 43 H 6.631452 5.145561 4.654400 5.370171 5.918746 44 H 11.027706 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915401 7.075658 6.690384 46 H 4.597039 5.568315 4.474329 5.998619 3.809717 47 H 2.673509 8.950709 7.707128 9.120087 8.182317 48 H 2.674384 8.044791 6.687106 8.335597 6.072922 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691986 2.415593 0.000000 40 H 4.946923 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635671 43 H 6.816071 5.598819 6.649552 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995441 6.727346 7.455600 9.302921 11.180916 46 H 5.518159 4.924169 4.365714 5.997833 9.479405 47 H 9.726733 8.522568 8.816994 10.741560 13.283001 48 H 7.835595 7.201607 6.436633 8.065923 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283889 0.000000 45 H 11.649230 9.215918 2.257410 10.094316 0.000000 46 H 8.466174 7.973133 4.789494 7.416579 4.295727 47 H 13.195579 11.109047 4.704660 11.264536 2.453956 48 H 10.508264 10.125006 6.341303 8.960047 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475425975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2614 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000537 -0.000002514 -0.000001720 2 9 0.000000347 -0.000001853 -0.000000395 3 9 -0.000000243 0.000001112 0.000000315 4 8 -0.000000242 0.000001202 0.000000512 5 7 0.000000190 -0.000000787 0.000002299 6 7 0.000000102 -0.000000192 -0.000001179 7 7 -0.000000290 0.000000290 0.000003241 8 7 -0.000000053 -0.000000714 0.000004322 9 7 -0.000000264 0.000001983 -0.000000632 10 6 -0.000000007 0.000000081 0.000000168 11 6 0.000000128 -0.000000326 -0.000001268 12 6 0.000000137 -0.000001019 0.000001158 13 6 -0.000000081 0.000000313 0.000000210 14 6 -0.000000085 0.000000857 -0.000002224 15 6 0.000000180 -0.000000857 -0.000001375 16 6 0.000000175 -0.000000642 0.000000065 17 6 -0.000000342 0.000001583 0.000000455 18 6 0.000000288 -0.000000955 -0.000001324 19 6 0.000000062 -0.000000399 -0.000000013 20 6 -0.000000362 0.000001870 0.000000528 21 6 0.000000189 -0.000001572 0.000003288 22 6 0.000000494 -0.000002239 -0.000001711 23 6 -0.000000164 0.000000874 0.000000269 24 6 0.000000071 -0.000000364 -0.000001218 25 6 -0.000000131 0.000000124 0.000004240 26 6 0.000000283 -0.000001052 -0.000001480 27 6 -0.000000104 0.000000976 -0.000000803 28 6 0.000000161 -0.000000434 -0.000001437 29 6 -0.000000173 0.000001563 -0.000000564 30 6 -0.000000032 0.000000873 -0.000000927 31 6 -0.000000569 0.000001343 -0.000000582 32 1 0.000000267 -0.000001082 -0.000001601 33 1 0.000000168 -0.000001191 0.000001161 34 1 0.000000344 -0.000002005 0.000000836 35 1 -0.000000229 0.000001643 -0.000001961 36 1 -0.000000158 0.000001250 -0.000002207 37 1 0.000000020 0.000000564 -0.000003257 38 1 -0.000000295 0.000001213 0.000001487 39 1 -0.000000473 0.000002346 0.000000680 40 1 0.000000230 -0.000001176 -0.000000195 41 1 -0.000000568 0.000002840 0.000000768 42 1 0.000000308 -0.000002417 0.000003029 43 1 0.000000648 -0.000003046 -0.000001803 44 1 -0.000000392 0.000000974 0.000005015 45 1 0.000000465 -0.000002083 -0.000001771 46 1 -0.000000263 0.000001509 -0.000000608 47 1 0.000000220 -0.000001034 -0.000001498 48 1 -0.000000495 0.000002570 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005015 RMS 0.000001364 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 0.000000035 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 1.73D-11 DEPred=-1.55D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00096 0.00239 0.00284 0.00366 0.00532 Eigenvalues --- 0.00562 0.00982 0.01239 0.01479 0.01550 Eigenvalues --- 0.01808 0.01906 0.01962 0.02066 0.02075 Eigenvalues --- 0.02135 0.02144 0.02160 0.02175 0.02187 Eigenvalues --- 0.02191 0.02206 0.02211 0.02230 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02298 0.02469 Eigenvalues --- 0.02519 0.02559 0.02894 0.03212 0.03885 Eigenvalues --- 0.04814 0.04955 0.05514 0.05615 0.05696 Eigenvalues --- 0.05784 0.05849 0.06487 0.06666 0.06776 Eigenvalues --- 0.07450 0.08081 0.08541 0.09332 0.12299 Eigenvalues --- 0.14260 0.14614 0.15741 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16061 0.16072 0.16166 0.16855 0.17375 Eigenvalues --- 0.17637 0.18879 0.20122 0.21990 0.22313 Eigenvalues --- 0.22729 0.22944 0.23419 0.23820 0.24179 Eigenvalues --- 0.24376 0.24694 0.24926 0.24990 0.25031 Eigenvalues --- 0.25074 0.25691 0.25860 0.26456 0.27352 Eigenvalues --- 0.28228 0.28675 0.29588 0.30375 0.31375 Eigenvalues --- 0.32464 0.32971 0.33922 0.34449 0.34495 Eigenvalues --- 0.34521 0.34607 0.34808 0.35101 0.35218 Eigenvalues --- 0.35393 0.35411 0.35456 0.35519 0.35543 Eigenvalues --- 0.35587 0.35632 0.35773 0.35937 0.36028 Eigenvalues --- 0.36402 0.41308 0.41911 0.42481 0.42690 Eigenvalues --- 0.42968 0.44655 0.45105 0.45852 0.46170 Eigenvalues --- 0.46724 0.46948 0.47594 0.47676 0.47782 Eigenvalues --- 0.48678 0.48942 0.49421 0.50311 0.52557 Eigenvalues --- 0.53538 0.54212 0.56340 0.57133 0.61281 Eigenvalues --- 0.64516 0.66725 1.26699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.61960274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54442 0.45558 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 3.30276 -0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 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-3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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 0.000011 0.000004 NO Predicted change in Energy=-5.729105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571208 2 9 0 -3.564564 -1.105300 1.741178 3 9 0 -7.000140 -1.093522 -1.430070 4 8 0 -0.861769 0.275472 -1.258439 5 7 0 -2.122295 2.034148 0.721347 6 7 0 1.547171 -1.025372 0.236492 7 7 0 -1.818820 2.733219 -0.392199 8 7 0 -3.501143 3.733178 0.724230 9 7 0 8.640330 0.951442 -1.672320 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263285 12 6 0 -1.423452 0.801869 1.019781 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518199 -0.931488 15 6 0 0.476646 -1.387765 0.874402 16 6 0 -3.962204 -0.885169 0.468914 17 6 0 -3.505775 -0.253425 -1.770219 18 6 0 2.647599 -0.971236 1.061111 19 6 0 -5.297948 -1.106796 0.179780 20 6 0 -4.837870 -0.462839 -2.111781 21 6 0 -3.127344 2.640812 1.370075 22 6 0 2.399824 -1.308862 2.368516 23 6 0 -5.713308 -0.886416 -1.124675 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675499 3.740228 -0.346834 26 6 0 5.121655 -0.596194 1.253074 27 6 0 4.007532 -0.140568 -0.839254 28 6 0 6.330164 -0.206305 0.701545 29 6 0 5.211331 0.250964 -1.402101 30 6 0 6.381964 0.221153 -0.632889 31 6 0 7.627017 0.623714 -1.206330 32 1 0 -1.531043 -2.011382 1.027994 33 1 0 -0.364661 1.030350 1.166955 34 1 0 -1.837359 0.404588 1.946590 35 1 0 -0.144507 -2.104976 -1.696919 36 1 0 -1.792998 -2.678381 -1.366023 37 1 0 -0.405643 -3.485395 -0.612989 38 1 0 -1.054403 1.230713 -1.320768 39 1 0 -2.797411 0.069835 -2.524667 40 1 0 -5.986399 -1.439273 0.947424 41 1 0 -5.196566 -0.303469 -3.122333 42 1 0 -3.541972 2.262182 2.294063 43 1 0 3.082641 -1.341133 3.205490 44 1 0 -2.695518 4.502734 -1.113388 45 1 0 5.102681 -0.932099 2.284600 46 1 0 3.095815 -0.119835 -1.425654 47 1 0 7.237129 -0.233038 1.295991 48 1 0 5.251764 0.581388 -2.434626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065164 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119295 4.802158 7 N 5.923253 4.725796 6.524355 2.776119 1.349364 8 N 7.145684 4.944601 6.338851 4.780481 2.188135 9 N 9.346870 12.839065 15.775452 9.535100 11.078628 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662777 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946714 3.789754 6.065032 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128636 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182870 6.602909 25 C 7.064445 5.350642 6.575793 4.015615 2.087523 26 C 4.701109 8.714805 12.425157 6.547432 7.725040 27 C 4.970869 8.057666 11.064630 4.904988 6.688770 28 C 6.075239 9.989728 13.528782 7.469776 8.744374 29 C 6.288260 9.419978 12.285295 6.074849 7.840335 30 C 6.762081 10.311599 13.470137 7.270897 8.800188 31 C 8.186765 11.701657 14.729314 8.496086 10.037646 32 H 2.769123 2.337695 6.065935 3.302334 4.099991 33 H 3.271463 3.889744 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934980 2.524532 5.185750 36 H 4.785600 3.907393 5.443363 3.099033 5.164637 37 H 3.825295 4.602796 7.062299 3.843017 5.932343 38 H 5.198619 4.597105 6.384811 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853688 40 H 6.932521 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850986 3.412643 6.090061 4.873476 2.130944 43 H 2.446808 6.810665 11.100099 6.172394 6.682428 44 H 7.999595 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685991 12.661086 7.041734 7.965090 46 H 4.899610 7.440471 10.142800 3.980791 6.039695 47 H 6.775534 10.845994 14.521421 8.507399 9.647235 48 H 7.111892 9.899995 12.406596 6.233161 8.151529 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686780 12.684514 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418709 1.545763 13 C 4.665269 3.410805 4.381637 11.814024 1.533405 14 C 3.019230 5.375893 7.007239 10.087748 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914406 2.574927 17 C 5.491361 3.696593 4.702691 12.206112 2.546351 18 C 1.376179 5.981972 7.749325 6.861572 4.432242 19 C 6.845838 5.213176 5.191366 14.210638 3.864400 20 C 6.826388 4.720848 5.237972 13.559321 3.841438 21 C 6.047892 2.196903 1.322916 12.271442 3.592774 22 C 2.313636 6.461960 7.933931 7.770537 4.805822 23 C 7.388277 5.367059 5.445436 14.481180 4.329588 24 C 2.452006 6.698590 8.599566 5.392198 5.541382 25 C 6.393915 1.322884 1.352374 11.729545 4.116152 26 C 3.740932 7.871602 9.663115 4.830547 6.827418 27 C 2.827275 6.511904 8.592474 4.832112 5.603606 28 C 4.874851 8.731724 10.591253 3.508915 7.926343 29 C 4.211899 7.523597 9.620515 3.510231 6.895677 30 C 5.068025 8.580283 10.576006 2.591131 7.960838 31 C 6.462643 9.712706 11.714597 1.162478 9.278416 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957508 2.728608 4.163989 9.442329 2.158854 34 H 4.052686 3.300425 3.916868 11.098538 2.193349 35 H 2.786646 5.283346 7.156327 9.301380 2.825795 36 H 4.056750 5.498583 6.956652 11.050963 2.763861 37 H 3.253738 6.380986 7.967313 10.131009 3.498647 38 H 3.779307 1.924603 4.053503 9.705125 1.932045 39 H 5.262971 3.549461 4.946783 11.503289 2.706995 40 H 7.578352 6.047561 5.742871 15.050575 4.727331 41 H 7.568410 5.299460 5.827952 13.969146 4.711577 42 H 6.398514 3.226009 2.151714 12.878615 4.001155 43 H 3.357428 7.319018 8.674762 7.741889 5.824662 44 H 7.098066 2.102355 2.148974 11.892247 4.950476 45 H 4.104278 8.276894 9.910871 5.632042 7.117915 46 H 2.445613 5.775948 7.936471 5.652445 4.823328 47 H 5.841742 9.677751 11.461600 3.490392 8.904969 48 H 4.841545 7.667793 9.824741 3.492912 7.224363 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562489 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696822 8.332077 6.600552 4.727165 27 C 5.215391 5.817197 7.052322 5.366779 4.118164 28 C 7.356753 7.825359 9.435243 7.674169 5.974061 29 C 6.577242 7.084445 8.321749 6.637865 5.503195 30 C 7.538502 7.999566 9.435852 7.695200 6.303438 31 C 8.912709 9.321925 10.734790 9.000633 7.713838 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447445 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869994 8.599355 6.909076 4.857622 46 H 4.561169 5.220484 6.206698 4.603984 3.709171 47 H 8.296813 8.726567 10.419216 8.650225 6.871336 48 H 7.040633 7.519312 8.571949 6.966086 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287338 6.818527 4.491424 4.968085 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791057 1.469612 9.261212 9.159365 25 C 4.869840 4.320260 7.246763 5.536081 5.045458 26 C 9.122220 9.148242 2.509674 10.487174 10.513428 27 C 8.110636 7.571606 2.480084 9.410845 8.942277 28 C 10.317354 10.141870 3.778319 11.674593 11.519791 29 C 9.431078 8.739443 3.759510 10.714048 10.099485 30 C 10.461344 9.964242 4.270470 11.783218 11.337532 31 C 11.806490 11.181520 5.699102 13.113760 12.544873 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891706 4.126895 4.774077 4.169122 5.121120 35 H 4.555608 3.838194 4.085088 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662456 4.779956 7.091259 4.347834 5.340089 43 H 7.571432 8.327545 2.219110 8.913142 9.580149 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245055 9.539794 2.743335 10.612911 10.879472 46 H 7.347839 6.611925 2.666417 8.602719 7.970682 47 H 11.248750 11.171931 4.654449 12.614973 12.548757 48 H 9.771312 8.822292 4.627364 10.999160 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812715 2.537656 9.795537 0.000000 25 C 2.088218 7.656718 5.589199 7.940984 0.000000 26 C 8.862160 3.026626 11.096592 1.402549 9.064208 27 C 7.970174 3.773516 9.753589 1.402124 7.743769 28 C 9.899367 4.409307 12.200117 2.423994 9.888184 29 C 9.106582 4.955319 10.987190 2.424555 8.688535 30 C 10.014667 5.216015 12.155829 2.801069 9.721283 31 C 11.241122 6.621021 13.425775 4.229720 10.797834 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642668 3.869750 34 H 2.645209 4.589951 5.111003 6.037915 4.133856 35 H 6.389544 4.861602 5.729215 4.885455 6.511149 36 H 6.128664 5.779457 4.317200 6.388268 6.558665 37 H 6.990752 4.636519 5.931933 5.352020 7.578437 38 H 3.677784 5.656142 5.121141 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269614 40 H 4.999993 8.506777 2.161903 9.977059 6.282069 41 H 5.756058 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932737 5.129926 8.201107 3.147972 43 H 7.601878 1.080651 9.814572 2.947165 8.461407 44 H 3.133818 8.477076 6.176578 8.506068 1.081399 45 H 9.018612 2.730279 11.340673 2.164135 9.447495 46 H 7.359686 4.036572 8.847535 2.145799 7.026521 47 H 10.755780 5.070229 13.190919 3.407444 10.804902 48 H 9.430081 5.897184 11.140163 3.408206 8.785138 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072388 7.515530 8.387993 33 H 5.723000 4.950959 6.823973 6.188633 7.029309 34 H 7.064730 6.497759 8.284428 7.805214 8.616532 35 H 6.221844 4.672678 7.160932 5.858531 7.009840 36 H 7.681640 6.353277 8.739094 7.592299 8.704872 37 H 6.510046 5.542128 7.606019 6.792163 7.733725 38 H 6.935845 5.266447 7.790161 6.342393 7.536043 39 H 8.799235 7.013711 9.684902 8.089062 9.373508 40 H 11.144195 10.235112 12.380565 11.565740 12.578983 41 H 11.211403 9.484430 12.144834 10.563660 11.854742 42 H 9.182179 8.519736 10.299933 9.712206 10.545964 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628469 8.158817 10.340791 8.982158 10.048059 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346541 3.260659 0.000000 34 H 9.978143 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252119 4.736963 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042149 2.476301 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589335 3.459932 3.477963 39 H 10.522048 4.307732 4.524261 4.585401 3.528862 40 H 13.936272 4.492660 6.144198 4.648945 6.446969 41 H 12.999039 5.794674 6.597300 6.122059 5.549823 42 H 11.818784 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145562 4.654401 5.370174 5.918746 44 H 11.027700 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837412 5.915418 7.075672 6.690375 46 H 4.597038 5.568317 4.474309 5.998604 3.809732 47 H 2.673509 8.950708 7.707140 9.120097 8.182311 48 H 2.674384 8.044792 6.687091 8.335585 6.072933 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415593 0.000000 40 H 4.946922 6.145433 6.049637 4.949997 0.000000 41 H 4.506563 6.274903 4.770416 2.500501 4.298466 42 H 6.392519 7.163948 4.507652 5.346113 4.635670 43 H 6.816070 5.598818 6.649552 8.330699 9.346442 44 H 7.242015 8.324911 3.666386 4.653244 7.098189 45 H 7.995432 6.727330 7.455610 9.302923 11.180920 46 H 5.518170 4.924188 4.365695 5.997826 9.479400 47 H 9.726727 8.522558 8.817001 10.741562 13.283004 48 H 7.835604 7.201621 6.436618 8.065917 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472028 7.596057 0.000000 44 H 5.778468 4.165007 9.283890 0.000000 45 H 11.649231 9.215940 2.257413 10.094337 0.000000 46 H 8.466169 7.973112 4.789493 7.416548 4.295727 47 H 13.195579 11.109063 4.704661 11.264551 2.453956 48 H 10.508259 10.124987 6.341301 8.960018 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475998987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3120 1658. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000559 -0.000002523 -0.000001720 2 9 0.000000376 -0.000001867 -0.000000300 3 9 -0.000000222 0.000001116 0.000000320 4 8 -0.000000238 0.000001155 0.000000527 5 7 -0.000000014 -0.000000806 0.000002588 6 7 0.000000028 -0.000000210 -0.000001218 7 7 -0.000000104 0.000000281 0.000003006 8 7 0.000000045 -0.000000989 0.000004433 9 7 -0.000000391 0.000001934 -0.000000575 10 6 -0.000000031 0.000000026 0.000000152 11 6 0.000000093 -0.000000301 -0.000001284 12 6 0.000000180 -0.000001112 0.000001124 13 6 -0.000000072 0.000000338 0.000000211 14 6 -0.000000080 0.000000864 -0.000002228 15 6 0.000000265 -0.000000843 -0.000001395 16 6 0.000000107 -0.000000619 -0.000000108 17 6 -0.000000310 0.000001579 0.000000514 18 6 0.000000210 -0.000000959 -0.000001367 19 6 0.000000075 -0.000000396 -0.000000020 20 6 -0.000000378 0.000001866 0.000000539 21 6 0.000000109 -0.000001402 0.000003249 22 6 0.000000478 -0.000002261 -0.000001597 23 6 -0.000000173 0.000000861 0.000000314 24 6 0.000000131 -0.000000354 -0.000001200 25 6 -0.000000274 0.000000305 0.000004287 26 6 0.000000280 -0.000001052 -0.000001429 27 6 -0.000000167 0.000000960 -0.000000839 28 6 0.000000127 -0.000000475 -0.000001264 29 6 -0.000000290 0.000001547 -0.000000661 30 6 -0.000000143 0.000000835 -0.000000881 31 6 -0.000000139 0.000001489 -0.000000779 32 1 0.000000274 -0.000001083 -0.000001605 33 1 0.000000186 -0.000001165 0.000001166 34 1 0.000000347 -0.000001990 0.000000826 35 1 -0.000000238 0.000001637 -0.000001947 36 1 -0.000000148 0.000001252 -0.000002200 37 1 0.000000018 0.000000569 -0.000003256 38 1 -0.000000302 0.000001256 0.000001488 39 1 -0.000000473 0.000002350 0.000000675 40 1 0.000000238 -0.000001175 -0.000000209 41 1 -0.000000574 0.000002845 0.000000753 42 1 0.000000372 -0.000002389 0.000002916 43 1 0.000000658 -0.000003040 -0.000001797 44 1 -0.000000368 0.000000961 0.000004996 45 1 0.000000456 -0.000002051 -0.000001777 46 1 -0.000000265 0.000001483 -0.000000610 47 1 0.000000256 -0.000001003 -0.000001486 48 1 -0.000000475 0.000002557 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001362 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 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= -1.36D-11 DEPred=-5.73D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00088 0.00188 0.00288 0.00362 0.00551 Eigenvalues --- 0.00579 0.00983 0.01247 0.01500 0.01547 Eigenvalues --- 0.01808 0.01912 0.01979 0.02067 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02187 Eigenvalues --- 0.02193 0.02208 0.02211 0.02237 0.02242 Eigenvalues --- 0.02252 0.02270 0.02279 0.02298 0.02474 Eigenvalues --- 0.02520 0.02559 0.02895 0.03191 0.03902 Eigenvalues --- 0.04867 0.04969 0.05523 0.05619 0.05696 Eigenvalues --- 0.05789 0.05851 0.06525 0.06668 0.06789 Eigenvalues --- 0.07480 0.08166 0.08560 0.09349 0.12487 Eigenvalues --- 0.14640 0.14767 0.15738 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16062 0.16074 0.16185 0.16862 0.17375 Eigenvalues --- 0.17697 0.18926 0.20072 0.21994 0.22308 Eigenvalues --- 0.22757 0.23023 0.23418 0.23954 0.24201 Eigenvalues --- 0.24359 0.24689 0.24925 0.24976 0.25022 Eigenvalues --- 0.25086 0.25699 0.25861 0.26451 0.27356 Eigenvalues --- 0.28277 0.28735 0.29605 0.30456 0.31437 Eigenvalues --- 0.32537 0.33003 0.33869 0.34451 0.34504 Eigenvalues --- 0.34519 0.34607 0.34807 0.35111 0.35327 Eigenvalues --- 0.35410 0.35412 0.35466 0.35519 0.35550 Eigenvalues --- 0.35589 0.35632 0.35791 0.35932 0.36040 Eigenvalues --- 0.36381 0.41383 0.41995 0.42512 0.42698 Eigenvalues --- 0.42995 0.44719 0.45152 0.45831 0.46213 Eigenvalues --- 0.46731 0.46979 0.47588 0.47678 0.47825 Eigenvalues --- 0.48711 0.48954 0.49393 0.50309 0.52728 Eigenvalues --- 0.53593 0.54277 0.56440 0.57169 0.61372 Eigenvalues --- 0.64519 0.66651 1.26903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.46722753D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58348 0.41652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 -0.00000 0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04979 -0.00000 -0.00001 -0.00000 -0.00001 -3.04979 D90 0.09235 -0.00000 -0.00001 -0.00000 -0.00001 0.09234 D91 0.09604 -0.00000 -0.00001 -0.00000 -0.00001 0.09604 D92 -3.04500 -0.00000 -0.00001 -0.00000 -0.00001 -3.04501 D93 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D98 -0.00238 0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 -0.00000 0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.768885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706920 2.571206 2 9 0 -3.564563 -1.105301 1.741177 3 9 0 -7.000141 -1.093520 -1.430068 4 8 0 -0.861770 0.275472 -1.258439 5 7 0 -2.122294 2.034147 0.721348 6 7 0 1.547171 -1.025372 0.236491 7 7 0 -1.818820 2.733219 -0.392199 8 7 0 -3.501141 3.733178 0.724233 9 7 0 8.640330 0.951443 -1.672318 10 6 0 -1.551565 -0.214006 -0.138223 11 6 0 -0.886398 -1.566809 0.263283 12 6 0 -1.423451 0.801868 1.019780 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518199 -0.931490 15 6 0 0.476645 -1.387766 0.874401 16 6 0 -3.962203 -0.885169 0.468914 17 6 0 -3.505775 -0.253424 -1.770219 18 6 0 2.647598 -0.971237 1.061110 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837871 -0.462837 -2.111780 21 6 0 -3.127342 2.640812 1.370077 22 6 0 2.399824 -1.308864 2.368515 23 6 0 -5.713309 -0.886414 -1.124675 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675498 3.740228 -0.346832 26 6 0 5.121653 -0.596186 1.253077 27 6 0 4.007534 -0.140576 -0.839256 28 6 0 6.330162 -0.206296 0.701549 29 6 0 5.211333 0.250957 -1.402104 30 6 0 6.381964 0.221154 -0.632888 31 6 0 7.627017 0.623715 -1.206329 32 1 0 -1.531044 -2.011383 1.027992 33 1 0 -0.364660 1.030349 1.166954 34 1 0 -1.837358 0.404586 1.946590 35 1 0 -0.144507 -2.104976 -1.696921 36 1 0 -1.792999 -2.678380 -1.366025 37 1 0 -0.405644 -3.485395 -0.612992 38 1 0 -1.054404 1.230713 -1.320768 39 1 0 -2.797412 0.069836 -2.524668 40 1 0 -5.986399 -1.439272 0.947424 41 1 0 -5.196567 -0.303467 -3.122333 42 1 0 -3.541969 2.262182 2.294066 43 1 0 3.082640 -1.341137 3.205489 44 1 0 -2.695518 4.502734 -1.113386 45 1 0 5.102678 -0.932084 2.284604 46 1 0 3.095817 -0.119849 -1.425659 47 1 0 7.237126 -0.233023 1.295997 48 1 0 5.251767 0.581375 -2.434630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065164 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802157 7 N 5.923253 4.725795 6.524354 2.776119 1.349364 8 N 7.145684 4.944601 6.338851 4.780482 2.188135 9 N 9.346870 12.839064 15.775453 9.535100 11.078626 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662778 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647977 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946714 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182871 6.602908 25 C 7.064446 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547431 7.725034 27 C 4.970869 8.057666 11.064631 4.904990 6.688774 28 C 6.075239 9.989726 13.528782 7.469775 8.744369 29 C 6.288260 9.419979 12.285296 6.074851 7.840337 30 C 6.762081 10.311599 13.470137 7.270897 8.800187 31 C 8.186765 11.701656 14.729314 8.496087 10.037645 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271464 3.889744 7.435385 2.588337 2.072547 34 H 3.395945 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934981 2.524532 5.185750 36 H 4.785600 3.907394 5.443364 3.099033 5.164637 37 H 3.825295 4.602796 7.062300 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172394 6.682427 44 H 7.999595 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685988 12.661085 7.041732 7.965081 46 H 4.899610 7.440473 10.142802 3.980796 6.039703 47 H 6.775534 10.845991 14.521420 8.507398 9.647228 48 H 7.111892 9.899996 12.406598 6.233164 8.151535 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686780 12.684512 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605097 10.418707 1.545763 13 C 4.665269 3.410805 4.381638 11.814024 1.533405 14 C 3.019230 5.375893 7.007239 10.087749 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648322 12.914406 2.574927 17 C 5.491362 3.696592 4.702692 12.206112 2.546351 18 C 1.376179 5.981972 7.749323 6.861572 4.432242 19 C 6.845838 5.213176 5.191366 14.210638 3.864400 20 C 6.826388 4.720847 5.237973 13.559322 3.841438 21 C 6.047891 2.196903 1.322916 12.271440 3.592774 22 C 2.313636 6.461960 7.933930 7.770537 4.805822 23 C 7.388278 5.367058 5.445437 14.481181 4.329588 24 C 2.452006 6.698590 8.599564 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729545 4.116152 26 C 3.740932 7.871597 9.663108 4.830547 6.827417 27 C 2.827275 6.511909 8.592478 4.832112 5.603608 28 C 4.874851 8.731720 10.591246 3.508915 7.926342 29 C 4.211899 7.523602 9.620519 3.510231 6.895678 30 C 5.068025 8.580283 10.576004 2.591130 7.960838 31 C 6.462643 9.712705 11.714595 1.162478 9.278416 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442327 2.158854 34 H 4.052684 3.300425 3.916868 11.098536 2.193349 35 H 2.786647 5.283346 7.156328 9.301380 2.825795 36 H 4.056750 5.498582 6.956652 11.050963 2.763861 37 H 3.253739 6.380986 7.967313 10.131010 3.498647 38 H 3.779308 1.924603 4.053503 9.705125 1.932045 39 H 5.262972 3.549461 4.946784 11.503290 2.706995 40 H 7.578352 6.047560 5.742871 15.050575 4.727331 41 H 7.568411 5.299459 5.827954 13.969147 4.711577 42 H 6.398513 3.226009 2.151714 12.878612 4.001155 43 H 3.357428 7.319019 8.674761 7.741889 5.824662 44 H 7.098066 2.102355 2.148974 11.892247 4.950476 45 H 4.104279 8.276886 9.910859 5.632042 7.117912 46 H 2.445612 5.775958 7.936480 5.652445 4.823331 47 H 5.841743 9.677745 11.461590 3.490392 8.904967 48 H 4.841545 7.667800 9.824749 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428062 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696818 8.332076 6.600555 4.727165 27 C 5.215391 5.817200 7.052323 5.366777 4.118164 28 C 7.356753 7.825355 9.435242 7.674172 5.974061 29 C 6.577242 7.084446 8.321750 6.637863 5.503195 30 C 7.538503 7.999565 9.435852 7.695201 6.303438 31 C 8.912710 9.321924 10.734790 9.000633 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869987 8.599353 6.909081 4.857623 46 H 4.561169 5.220490 6.206700 4.603979 3.709171 47 H 8.296814 8.726562 10.419214 8.650228 6.871337 48 H 7.040632 7.519315 8.571951 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818526 4.491425 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869840 4.320260 7.246762 5.536081 5.045458 26 C 9.122219 9.148242 2.509674 10.487172 10.513428 27 C 8.110637 7.571608 2.480084 9.410846 8.942279 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431079 8.739444 3.759510 10.714049 10.099487 30 C 10.461344 9.964243 4.270470 11.783218 11.337533 31 C 11.806490 11.181521 5.699102 13.113760 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126895 4.774075 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996229 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091257 4.347835 5.340091 43 H 7.571431 8.327545 2.219110 8.913142 9.580149 44 H 5.756532 4.869188 7.952464 6.317574 5.499397 45 H 9.245053 9.539793 2.743335 10.612909 10.879471 46 H 7.347842 6.611928 2.666417 8.602721 7.970684 47 H 11.248748 11.171930 4.654449 12.614971 12.548756 48 H 9.771314 8.822295 4.627364 10.999162 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812713 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940983 0.000000 26 C 8.862153 3.026626 11.096592 1.402549 9.064203 27 C 7.970177 3.773516 9.753590 1.402124 7.743774 28 C 9.899360 4.409307 12.200117 2.423994 9.888178 29 C 9.106585 4.955319 10.987192 2.424555 8.688539 30 C 10.014665 5.216015 12.155829 2.801069 9.721282 31 C 11.241120 6.621021 13.425776 4.229720 10.797833 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642666 3.869750 34 H 2.645209 4.589950 5.111003 6.037913 4.133856 35 H 6.389545 4.861603 5.729216 4.885456 6.511149 36 H 6.128665 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636520 5.931934 5.352021 7.578437 38 H 3.677785 5.656143 5.121141 5.612097 3.142318 39 H 4.678441 7.270165 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932735 5.129928 8.201104 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477076 6.176578 8.506068 1.081399 45 H 9.018601 2.730279 11.340672 2.164135 9.447485 46 H 7.359694 4.036572 8.847538 2.145799 7.026531 47 H 10.755770 5.070229 13.190918 3.407444 10.804893 48 H 9.430087 5.897184 11.140165 3.408206 8.785146 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722995 4.950962 6.823968 6.188635 7.029307 34 H 7.064725 6.497761 8.284424 7.805215 8.616531 35 H 6.221847 4.672676 7.160935 5.858529 7.009841 36 H 7.681643 6.353276 8.739096 7.592297 8.704872 37 H 6.510050 5.542125 7.606023 6.792161 7.733726 38 H 6.935843 5.266450 7.790159 6.342396 7.536043 39 H 8.799235 7.013713 9.684902 8.089063 9.373509 40 H 11.144194 10.235113 12.380564 11.565741 12.578983 41 H 11.211403 9.484432 12.144834 10.563662 11.854743 42 H 9.182172 8.519739 10.299926 9.712208 10.545961 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628463 8.158822 10.340786 8.982164 10.048059 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978141 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042150 2.476301 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528863 40 H 13.936272 4.492660 6.144198 4.648945 6.446970 41 H 12.999040 5.794673 6.597300 6.122059 5.549824 42 H 11.818781 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654401 5.370172 5.918746 44 H 11.027699 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915409 7.075665 6.690379 46 H 4.597038 5.568317 4.474315 5.998609 3.809726 47 H 2.673509 8.950709 7.707133 9.120091 8.182314 48 H 2.674384 8.044791 6.687095 8.335588 6.072929 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691986 2.415593 0.000000 40 H 4.946923 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635671 43 H 6.816071 5.598818 6.649553 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995436 6.727337 7.455606 9.302922 11.180918 46 H 5.518166 4.924181 4.365702 5.997829 9.479402 47 H 9.726730 8.522563 8.816997 10.741561 13.283002 48 H 7.835601 7.201616 6.436623 8.065920 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778467 4.165007 9.283891 0.000000 45 H 11.649231 9.215929 2.257411 10.094328 0.000000 46 H 8.466171 7.973119 4.789494 7.416560 4.295727 47 H 13.195579 11.109053 4.704660 11.264543 2.453956 48 H 10.508262 10.124992 6.341302 8.960027 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476066773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3042 1938. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000554 -0.000002504 -0.000001724 2 9 0.000000375 -0.000001871 -0.000000281 3 9 -0.000000225 0.000001115 0.000000316 4 8 -0.000000222 0.000001138 0.000000527 5 7 -0.000000086 -0.000000901 0.000002768 6 7 -0.000000036 -0.000000219 -0.000001226 7 7 0.000000005 0.000000318 0.000002884 8 7 0.000000149 -0.000001109 0.000004443 9 7 -0.000000402 0.000001928 -0.000000571 10 6 -0.000000038 0.000000013 0.000000147 11 6 0.000000112 -0.000000317 -0.000001278 12 6 0.000000219 -0.000001173 0.000001103 13 6 -0.000000068 0.000000343 0.000000237 14 6 -0.000000081 0.000000876 -0.000002227 15 6 0.000000292 -0.000000823 -0.000001406 16 6 0.000000090 -0.000000607 -0.000000139 17 6 -0.000000312 0.000001579 0.000000510 18 6 0.000000182 -0.000000966 -0.000001380 19 6 0.000000077 -0.000000396 -0.000000022 20 6 -0.000000384 0.000001866 0.000000533 21 6 0.000000037 -0.000001248 0.000003160 22 6 0.000000462 -0.000002280 -0.000001548 23 6 -0.000000163 0.000000856 0.000000335 24 6 0.000000151 -0.000000348 -0.000001201 25 6 -0.000000430 0.000000396 0.000004354 26 6 0.000000355 -0.000001052 -0.000001412 27 6 -0.000000152 0.000000989 -0.000000896 28 6 0.000000133 -0.000000453 -0.000001363 29 6 -0.000000199 0.000001561 -0.000000610 30 6 -0.000000134 0.000000839 -0.000000882 31 6 -0.000000229 0.000001460 -0.000000737 32 1 0.000000277 -0.000001082 -0.000001602 33 1 0.000000205 -0.000001157 0.000001166 34 1 0.000000343 -0.000001981 0.000000824 35 1 -0.000000241 0.000001632 -0.000001947 36 1 -0.000000146 0.000001249 -0.000002203 37 1 0.000000018 0.000000568 -0.000003258 38 1 -0.000000311 0.000001273 0.000001489 39 1 -0.000000470 0.000002354 0.000000669 40 1 0.000000241 -0.000001174 -0.000000211 41 1 -0.000000573 0.000002845 0.000000751 42 1 0.000000397 -0.000002397 0.000002887 43 1 0.000000669 -0.000003043 -0.000001792 44 1 -0.000000351 0.000000941 0.000004998 45 1 0.000000450 -0.000002077 -0.000001775 46 1 -0.000000285 0.000001497 -0.000000604 47 1 0.000000239 -0.000001027 -0.000001492 48 1 -0.000000491 0.000002567 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000032 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 3.77D-11 DEPred=-1.77D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00095 0.00215 0.00281 0.00367 0.00538 Eigenvalues --- 0.00566 0.00982 0.01242 0.01485 0.01547 Eigenvalues --- 0.01808 0.01906 0.01968 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02162 0.02175 0.02187 Eigenvalues --- 0.02191 0.02206 0.02211 0.02231 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02298 0.02470 Eigenvalues --- 0.02519 0.02560 0.02894 0.03210 0.03889 Eigenvalues --- 0.04846 0.04958 0.05516 0.05617 0.05696 Eigenvalues --- 0.05789 0.05851 0.06492 0.06671 0.06777 Eigenvalues --- 0.07464 0.08106 0.08545 0.09335 0.12368 Eigenvalues --- 0.14387 0.14654 0.15746 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16068 0.16086 0.16168 0.16866 0.17401 Eigenvalues --- 0.17652 0.18895 0.20135 0.21991 0.22315 Eigenvalues --- 0.22760 0.22984 0.23419 0.23860 0.24197 Eigenvalues --- 0.24362 0.24700 0.24934 0.24995 0.25056 Eigenvalues --- 0.25075 0.25693 0.25860 0.26461 0.27344 Eigenvalues --- 0.28251 0.28698 0.29599 0.30401 0.31393 Eigenvalues --- 0.32499 0.33007 0.33909 0.34451 0.34497 Eigenvalues --- 0.34527 0.34607 0.34808 0.35108 0.35250 Eigenvalues --- 0.35397 0.35411 0.35458 0.35521 0.35543 Eigenvalues --- 0.35585 0.35632 0.35813 0.35946 0.36033 Eigenvalues --- 0.36434 0.41329 0.41941 0.42497 0.42669 Eigenvalues --- 0.42970 0.44744 0.45122 0.45835 0.46249 Eigenvalues --- 0.46740 0.46952 0.47601 0.47681 0.47853 Eigenvalues --- 0.48752 0.48958 0.49388 0.50312 0.52713 Eigenvalues --- 0.53610 0.54308 0.56369 0.57122 0.61324 Eigenvalues --- 0.64508 0.66734 1.26791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.13678698D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52747225D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.129769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747957 -1.706910 2.571213 2 9 0 -3.564565 -1.105294 1.741180 3 9 0 -7.000138 -1.093527 -1.430072 4 8 0 -0.861768 0.275469 -1.258438 5 7 0 -2.122296 2.034150 0.721342 6 7 0 1.547171 -1.025371 0.236495 7 7 0 -1.818820 2.733219 -0.392205 8 7 0 -3.501148 3.733177 0.724219 9 7 0 8.640329 0.951443 -1.672321 10 6 0 -1.551565 -0.214006 -0.138221 11 6 0 -0.886398 -1.566807 0.263291 12 6 0 -1.423452 0.801872 1.019779 13 6 0 -3.028292 -0.454903 -0.473742 14 6 0 -0.802944 -2.518201 -0.931479 15 6 0 0.476646 -1.387762 0.874407 16 6 0 -3.962204 -0.885167 0.468915 17 6 0 -3.505772 -0.253430 -1.770220 18 6 0 2.647599 -0.971235 1.061113 19 6 0 -5.297948 -1.106795 0.179780 20 6 0 -4.837867 -0.462845 -2.111782 21 6 0 -3.127348 2.640813 1.370067 22 6 0 2.399826 -1.308857 2.368519 23 6 0 -5.713307 -0.886419 -1.124677 24 6 0 3.942190 -0.567591 0.494663 25 6 0 -2.675502 3.740226 -0.346843 26 6 0 5.121661 -0.596225 1.253065 27 6 0 4.007527 -0.140538 -0.839244 28 6 0 6.330170 -0.206334 0.701535 29 6 0 5.211325 0.250995 -1.402092 30 6 0 6.381963 0.221154 -0.632889 31 6 0 7.627016 0.623715 -1.206331 32 1 0 -1.531043 -2.011379 1.028001 33 1 0 -0.364662 1.030355 1.166953 34 1 0 -1.837359 0.404593 1.946590 35 1 0 -0.144507 -2.104981 -1.696912 36 1 0 -1.792998 -2.678385 -1.366014 37 1 0 -0.405643 -3.485397 -0.612977 38 1 0 -1.054402 1.230710 -1.320770 39 1 0 -2.797408 0.069828 -2.524668 40 1 0 -5.986400 -1.439269 0.947424 41 1 0 -5.196562 -0.303479 -3.122336 42 1 0 -3.541978 2.262184 2.294054 43 1 0 3.082643 -1.341124 3.205493 44 1 0 -2.695520 4.502731 -1.113399 45 1 0 5.102692 -0.932156 2.284581 46 1 0 3.095804 -0.119782 -1.425637 47 1 0 7.237139 -0.233092 1.295973 48 1 0 5.251753 0.581442 -2.434610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432690 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065165 3.602265 6.180962 2.932817 0.000000 6 N 2.560107 5.329194 8.708535 3.119294 4.802159 7 N 5.923253 4.725795 6.524355 2.776120 1.349364 8 N 7.145686 4.944596 6.338846 4.780481 2.188135 9 N 9.346869 12.839066 15.775449 9.535098 11.078627 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389613 3.834599 12 C 3.662779 2.956698 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905932 14 C 3.915653 4.094627 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829399 3.017734 4.299699 16 C 5.223077 1.351011 3.588678 3.734103 3.459969 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250716 9.964928 4.387510 5.647980 19 C 6.529323 2.332935 2.342915 4.864033 4.499287 20 C 7.394563 4.108449 2.353276 4.133118 4.651441 21 C 5.946716 3.789749 6.065029 4.199612 1.341273 22 C 1.711199 6.000746 10.140758 5.128635 5.859904 23 C 7.488707 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122759 5.182869 6.602911 25 C 7.064447 5.350639 6.575791 4.015616 2.087523 26 C 4.701109 8.714812 12.425158 6.547436 7.725058 27 C 4.970869 8.057662 11.064626 4.904979 6.688753 28 C 6.075239 9.989733 13.528783 7.469779 8.744389 29 C 6.288259 9.419975 12.285290 6.074841 7.840320 30 C 6.762081 10.311600 13.470135 7.270895 8.800189 31 C 8.186764 11.701657 14.729312 8.496084 10.037646 32 H 2.769124 2.337696 6.065935 3.302334 4.099990 33 H 3.271465 3.889745 7.435386 2.588337 2.072547 34 H 3.395947 2.303300 6.348267 3.352709 2.058610 35 H 4.378566 4.951429 6.934978 2.524533 5.185750 36 H 4.785600 3.907393 5.443361 3.099035 5.164637 37 H 3.825294 4.602797 7.062298 3.843018 5.932343 38 H 5.198619 4.597104 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932523 2.570384 2.607621 5.836781 5.200678 41 H 8.350055 5.192312 2.596309 4.753918 5.448805 42 H 5.850988 3.412637 6.090056 4.873475 2.130943 43 H 2.446808 6.810668 11.100101 6.172393 6.682430 44 H 7.999596 6.352464 7.067398 4.610143 3.128699 45 H 4.432394 8.686001 12.661089 7.041742 7.965120 46 H 4.899609 7.440462 10.142793 3.980774 6.039661 47 H 6.775534 10.846002 14.521423 8.507405 9.647259 48 H 7.111891 9.899988 12.406589 6.233149 8.151502 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686778 12.684515 0.000000 10 C 3.225040 2.970197 4.486082 10.372388 0.000000 11 C 2.493216 4.448518 5.927833 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418708 1.545763 13 C 4.665268 3.410806 4.381634 11.814022 1.533405 14 C 3.019229 5.375894 7.007237 10.087749 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648317 12.914405 2.574927 17 C 5.491360 3.696594 4.702689 12.206109 2.546351 18 C 1.376179 5.981974 7.749328 6.861572 4.432242 19 C 6.845838 5.213176 5.191361 14.210637 3.864400 20 C 6.826386 4.720849 5.237969 13.559318 3.841438 21 C 6.047894 2.196904 1.322915 12.271443 3.592773 22 C 2.313636 6.461962 7.933935 7.770536 4.805822 23 C 7.388276 5.367059 5.445432 14.481178 4.329588 24 C 2.452006 6.698591 8.599569 5.392198 5.541382 25 C 6.393916 1.322885 1.352374 11.729545 4.116152 26 C 3.740931 7.871619 9.663138 4.830547 6.827423 27 C 2.827277 6.511885 8.592455 4.832111 5.603599 28 C 4.874850 8.731740 10.591273 3.508915 7.926348 29 C 4.211900 7.523580 9.620498 3.510231 6.895671 30 C 5.068025 8.580283 10.576008 2.591130 7.960837 31 C 6.462643 9.712704 11.714598 1.162478 9.278415 32 H 3.327776 4.960948 6.080585 10.932835 2.142672 33 H 2.957509 2.728607 4.163990 9.442328 2.158854 34 H 4.052686 3.300425 3.916868 11.098537 2.193349 35 H 2.786646 5.283348 7.156326 9.301381 2.825795 36 H 4.056750 5.498584 6.956650 11.050964 2.763861 37 H 3.253738 6.380987 7.967312 10.131010 3.498647 38 H 3.779306 1.924604 4.053503 9.705122 1.932045 39 H 5.262969 3.549463 4.946782 11.503285 2.706995 40 H 7.578352 6.047561 5.742865 15.050574 4.727331 41 H 7.568408 5.299461 5.827950 13.969142 4.711577 42 H 6.398515 3.226009 2.151713 12.878617 4.001153 43 H 3.357429 7.319019 8.674765 7.741887 5.824663 44 H 7.098067 2.102355 2.148974 11.892246 4.950476 45 H 4.104276 8.276925 9.910909 5.632043 7.117924 46 H 2.445616 5.775909 7.936432 5.652445 4.823314 47 H 5.841741 9.677776 11.461632 3.490392 8.904976 48 H 4.841547 7.667762 9.824709 3.492912 7.224353 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624632 4.913290 18 C 3.671561 4.440616 5.902382 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740655 4.802543 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604567 6.108633 5.428063 22 C 3.911239 4.570747 6.186449 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936317 5.562490 7.038333 5.324947 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165911 6.696835 8.332081 6.600543 4.727164 27 C 5.215393 5.817184 7.052316 5.366788 4.118165 28 C 7.356751 7.825370 9.435246 7.674163 5.974060 29 C 6.577243 7.084433 8.321744 6.637873 5.503195 30 C 7.538502 7.999566 9.435851 7.695201 6.303438 31 C 8.912710 9.321925 10.734789 9.000634 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761203 1.090013 2.831089 4.230369 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744237 39 H 3.755429 3.871273 2.129542 3.635111 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463664 41 H 5.624587 5.710979 3.426277 5.385975 7.023881 42 H 5.083039 2.871313 3.912433 6.384235 5.611314 43 H 4.945783 5.447446 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352763 6.870017 8.599361 6.909060 4.857620 46 H 4.561172 5.220458 6.206687 4.604003 3.709173 47 H 8.296812 8.726584 10.419221 8.650214 6.871335 48 H 7.040635 7.519292 8.571940 6.966100 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733844 4.287336 6.818531 4.491420 4.968082 22 C 6.653077 7.288290 1.372841 8.005444 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910813 7.791055 1.469612 9.261212 9.159363 25 C 4.869838 4.320260 7.246765 5.536079 5.045457 26 C 9.122225 9.148244 2.509674 10.487177 10.513429 27 C 8.110632 7.571600 2.480084 9.410841 8.942272 28 C 10.317358 10.141871 3.778319 11.674596 11.519791 29 C 9.431074 8.739437 3.759510 10.714044 10.099480 30 C 10.461344 9.964240 4.270470 11.783217 11.337529 31 C 11.806489 11.181518 5.699102 13.113759 12.544870 32 H 2.737055 3.849672 4.306280 3.965769 4.815732 33 H 4.135068 4.487947 3.618187 5.466190 5.743633 34 H 2.891707 4.126896 4.774078 4.169123 5.121121 35 H 4.555607 3.838192 4.085087 5.574612 4.989625 36 H 3.359769 2.996228 5.340806 4.140537 3.838751 37 H 4.536608 4.625540 4.294866 5.497351 5.570175 38 H 4.016866 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915044 3.399936 1.084103 42 H 3.662450 4.779953 7.091262 4.347828 5.340085 43 H 7.571435 8.327545 2.219110 8.913145 9.580150 44 H 5.756530 4.869188 7.952467 6.317572 5.499397 45 H 9.245063 9.539797 2.743334 10.612916 10.879475 46 H 7.347831 6.611915 2.666418 8.602711 7.970673 47 H 11.248756 11.171934 4.654449 12.614977 12.548759 48 H 9.771305 8.822283 4.627364 10.999154 10.148655 21 22 23 24 25 21 C 0.000000 22 C 6.866327 0.000000 23 C 5.035106 8.843291 0.000000 24 C 7.812718 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589198 7.940987 0.000000 26 C 8.862181 3.026627 11.096594 1.402549 9.064230 27 C 7.970157 3.773515 9.753584 1.402124 7.743749 28 C 9.899385 4.409308 12.200118 2.423994 9.888203 29 C 9.106567 4.955318 10.987186 2.424555 8.688516 30 C 10.014669 5.216014 12.155827 2.801069 9.721284 31 C 11.241123 6.621020 13.425773 4.229720 10.797834 32 H 4.930323 4.212156 4.836412 5.685531 6.023366 33 H 3.204258 3.815503 6.126467 4.642669 3.869750 34 H 2.645209 4.589953 5.111004 6.037916 4.133856 35 H 6.389543 4.861602 5.729212 4.885454 6.511149 36 H 6.128662 5.779456 4.317199 6.388267 6.558665 37 H 6.990750 4.636518 5.931932 5.352019 7.578437 38 H 3.677784 5.656142 5.121141 5.612096 3.142318 39 H 4.678439 7.270164 3.372959 7.412479 4.269614 40 H 4.999988 8.506780 2.161903 9.977060 6.282066 41 H 5.756056 9.426844 2.144175 9.832051 5.514586 42 H 1.081217 6.932742 5.129921 8.201110 3.147972 43 H 7.601881 1.080651 9.814574 2.947164 8.461409 44 H 3.133818 8.477079 6.176577 8.506071 1.081398 45 H 9.018647 2.730281 11.340677 2.164135 9.447531 46 H 7.359651 4.036571 8.847528 2.145799 7.026481 47 H 10.755808 5.070229 13.190922 3.407444 10.804931 48 H 9.430054 5.897183 11.140156 3.408206 8.785104 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805277 6.136970 8.072387 7.515532 8.387994 33 H 5.723016 4.950944 6.823986 6.188620 7.029309 34 H 7.064742 6.497748 8.284438 7.805204 8.616532 35 H 6.221836 4.672688 7.160925 5.858539 7.009841 36 H 7.681633 6.353286 8.739087 7.592306 8.704872 37 H 6.510032 5.542142 7.606008 6.792176 7.733726 38 H 6.935854 5.266433 7.790168 6.342381 7.536041 39 H 8.799236 7.013704 9.684902 8.089055 9.373504 40 H 11.144199 10.235109 12.380569 11.565737 12.578983 41 H 11.211403 9.484424 12.144833 10.563654 11.854739 42 H 9.182200 8.519721 10.299951 9.712193 10.545966 43 H 2.919666 4.319342 4.254878 5.319396 5.297114 44 H 9.628491 8.158796 10.340811 8.982138 10.048060 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346541 3.260659 0.000000 34 H 9.978142 2.602797 1.779958 0.000000 35 H 8.251244 3.058822 4.252119 4.736963 0.000000 36 H 9.983288 2.498965 4.712835 4.525490 1.776459 37 H 9.042150 2.476301 4.854054 4.871675 1.774444 38 H 8.703365 4.031756 2.589334 3.459932 3.477964 39 H 10.522044 4.307732 4.524261 4.585402 3.528860 40 H 13.936271 4.492661 6.144199 4.648946 6.446968 41 H 12.999035 5.794674 6.597300 6.122060 5.549820 42 H 11.818786 4.889794 3.589303 2.545015 6.822225 43 H 6.631449 5.145562 4.654403 5.370175 5.918746 44 H 11.027699 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837409 5.915445 7.075693 6.690359 46 H 4.597039 5.568321 4.474277 5.998582 3.809754 47 H 2.673509 8.950706 7.707160 9.120113 8.182300 48 H 2.674384 8.044795 6.687069 8.335568 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147061 4.691985 2.415593 0.000000 40 H 4.946920 6.145433 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770416 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346111 4.635663 43 H 6.816070 5.598817 6.649551 8.330698 9.346446 44 H 7.242015 8.324911 3.666386 4.653245 7.098186 45 H 7.995417 6.727305 7.455625 9.302926 11.180926 46 H 5.518187 4.924216 4.365666 5.997814 9.479393 47 H 9.726716 8.522540 8.817013 10.741564 13.283009 48 H 7.835617 7.201642 6.436597 8.065907 11.908716 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472028 7.596061 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649232 9.215975 2.257417 10.094373 0.000000 46 H 8.466160 7.973081 4.789490 7.416506 4.295727 47 H 13.195580 11.109092 4.704662 11.264582 2.453957 48 H 10.508251 10.124962 6.341298 8.959981 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476893911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1689. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000528 -0.000002540 -0.000001727 2 9 0.000000357 -0.000001858 -0.000000367 3 9 -0.000000228 0.000001116 0.000000322 4 8 -0.000000250 0.000001211 0.000000500 5 7 0.000000229 -0.000000755 0.000002204 6 7 0.000000213 -0.000000155 -0.000001162 7 7 -0.000000395 0.000000290 0.000003301 8 7 -0.000000161 -0.000000609 0.000004303 9 7 -0.000000287 0.000001969 -0.000000622 10 6 0.000000009 0.000000092 0.000000203 11 6 0.000000089 -0.000000272 -0.000001297 12 6 0.000000125 -0.000000993 0.000001180 13 6 -0.000000057 0.000000316 0.000000172 14 6 -0.000000072 0.000000844 -0.000002234 15 6 0.000000156 -0.000000902 -0.000001332 16 6 0.000000158 -0.000000656 0.000000077 17 6 -0.000000348 0.000001589 0.000000439 18 6 0.000000351 -0.000000960 -0.000001325 19 6 0.000000037 -0.000000404 -0.000000017 20 6 -0.000000370 0.000001869 0.000000539 21 6 0.000000277 -0.000001685 0.000003340 22 6 0.000000508 -0.000002210 -0.000001783 23 6 -0.000000171 0.000000879 0.000000246 24 6 0.000000058 -0.000000369 -0.000001205 25 6 0.000000025 0.000000055 0.000004192 26 6 0.000000135 -0.000001050 -0.000001502 27 6 -0.000000154 0.000000911 -0.000000700 28 6 0.000000118 -0.000000482 -0.000001212 29 6 -0.000000354 0.000001526 -0.000000672 30 6 -0.000000100 0.000000858 -0.000000914 31 6 -0.000000268 0.000001445 -0.000000724 32 1 0.000000262 -0.000001085 -0.000001594 33 1 0.000000145 -0.000001197 0.000001164 34 1 0.000000350 -0.000002018 0.000000841 35 1 -0.000000230 0.000001646 -0.000001958 36 1 -0.000000164 0.000001253 -0.000002204 37 1 0.000000020 0.000000563 -0.000003255 38 1 -0.000000285 0.000001208 0.000001486 39 1 -0.000000478 0.000002345 0.000000687 40 1 0.000000233 -0.000001180 -0.000000191 41 1 -0.000000566 0.000002844 0.000000773 42 1 0.000000276 -0.000002424 0.000003076 43 1 0.000000629 -0.000003034 -0.000001824 44 1 -0.000000407 0.000000999 0.000005006 45 1 0.000000477 -0.000002039 -0.000001784 46 1 -0.000000227 0.000001485 -0.000000617 47 1 0.000000270 -0.000000996 -0.000001480 48 1 -0.000000466 0.000002559 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000040 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -5.00D-11 DEPred=-3.13D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 7.38D-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 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00092 0.00190 0.00291 0.00363 0.00549 Eigenvalues --- 0.00574 0.00983 0.01244 0.01501 0.01548 Eigenvalues --- 0.01808 0.01914 0.01978 0.02067 0.02075 Eigenvalues --- 0.02136 0.02144 0.02169 0.02176 0.02187 Eigenvalues --- 0.02193 0.02207 0.02211 0.02237 0.02242 Eigenvalues --- 0.02251 0.02270 0.02279 0.02299 0.02474 Eigenvalues --- 0.02520 0.02559 0.02895 0.03193 0.03899 Eigenvalues --- 0.04853 0.04968 0.05521 0.05619 0.05696 Eigenvalues --- 0.05796 0.05851 0.06524 0.06671 0.06786 Eigenvalues --- 0.07483 0.08143 0.08556 0.09343 0.12457 Eigenvalues --- 0.14627 0.14743 0.15731 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16007 0.16012 Eigenvalues --- 0.16066 0.16080 0.16176 0.16870 0.17383 Eigenvalues --- 0.17681 0.18921 0.20111 0.21992 0.22308 Eigenvalues --- 0.22750 0.22998 0.23410 0.23924 0.24194 Eigenvalues --- 0.24364 0.24693 0.24922 0.24979 0.25025 Eigenvalues --- 0.25090 0.25703 0.25860 0.26468 0.27350 Eigenvalues --- 0.28266 0.28734 0.29604 0.30458 0.31423 Eigenvalues --- 0.32535 0.32997 0.33897 0.34451 0.34500 Eigenvalues --- 0.34520 0.34608 0.34807 0.35109 0.35285 Eigenvalues --- 0.35403 0.35411 0.35466 0.35514 0.35550 Eigenvalues --- 0.35593 0.35634 0.35774 0.35963 0.36034 Eigenvalues --- 0.36393 0.41356 0.42015 0.42508 0.42729 Eigenvalues --- 0.42992 0.44681 0.45126 0.45817 0.46214 Eigenvalues --- 0.46731 0.46975 0.47593 0.47676 0.47864 Eigenvalues --- 0.48725 0.48942 0.49356 0.50321 0.52588 Eigenvalues --- 0.53571 0.54271 0.56423 0.57137 0.61372 Eigenvalues --- 0.64500 0.66701 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.09676159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25348 0.74652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -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 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.892549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706912 2.571209 2 9 0 -3.564565 -1.105300 1.741177 3 9 0 -7.000138 -1.093524 -1.430074 4 8 0 -0.861769 0.275474 -1.258437 5 7 0 -2.122297 2.034148 0.721349 6 7 0 1.547171 -1.025371 0.236492 7 7 0 -1.818822 2.733221 -0.392197 8 7 0 -3.501149 3.733176 0.724231 9 7 0 8.640332 0.951435 -1.672323 10 6 0 -1.551565 -0.214005 -0.138221 11 6 0 -0.886397 -1.566807 0.263286 12 6 0 -1.423453 0.801870 1.019782 13 6 0 -3.028292 -0.454902 -0.473743 14 6 0 -0.802943 -2.518197 -0.931486 15 6 0 0.476646 -1.387763 0.874403 16 6 0 -3.962204 -0.885169 0.468913 17 6 0 -3.505773 -0.253425 -1.770220 18 6 0 2.647599 -0.971235 1.061111 19 6 0 -5.297948 -1.106797 0.179778 20 6 0 -4.837868 -0.462839 -2.111783 21 6 0 -3.127349 2.640810 1.370076 22 6 0 2.399825 -1.308858 2.368517 23 6 0 -5.713307 -0.886417 -1.124678 24 6 0 3.942191 -0.567592 0.494662 25 6 0 -2.675504 3.740228 -0.346832 26 6 0 5.121657 -0.596196 1.253073 27 6 0 4.007533 -0.140568 -0.839254 28 6 0 6.330165 -0.206308 0.701544 29 6 0 5.211332 0.250963 -1.402103 30 6 0 6.381965 0.221150 -0.632891 31 6 0 7.627019 0.623709 -1.206333 32 1 0 -1.531043 -2.011381 1.027996 33 1 0 -0.364663 1.030352 1.166957 34 1 0 -1.837360 0.404588 1.946592 35 1 0 -0.144507 -2.104974 -1.696918 36 1 0 -1.792997 -2.678380 -1.366021 37 1 0 -0.405641 -3.485393 -0.612987 38 1 0 -1.054404 1.230715 -1.320766 39 1 0 -2.797409 0.069836 -2.524667 40 1 0 -5.986400 -1.439274 0.947420 41 1 0 -5.196563 -0.303469 -3.122336 42 1 0 -3.541978 2.262179 2.294063 43 1 0 3.082641 -1.341127 3.205491 44 1 0 -2.695523 4.502735 -1.113386 45 1 0 5.102682 -0.932101 2.284598 46 1 0 3.095815 -0.119833 -1.425654 47 1 0 7.237131 -0.233043 1.295989 48 1 0 5.251765 0.581387 -2.434627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065162 3.602266 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708535 3.119295 4.802160 7 N 5.923251 4.725795 6.524354 2.776120 1.349364 8 N 7.145682 4.944598 6.338847 4.780481 2.188135 9 N 9.346870 12.839068 15.775451 9.535101 11.078634 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417233 2.905932 14 C 3.915654 4.094626 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250716 9.964928 4.387510 5.647980 19 C 6.529321 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133118 4.651440 21 C 5.946713 3.789752 6.065030 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128634 5.859901 23 C 7.488706 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122760 5.182870 6.602913 25 C 7.064444 5.350640 6.575792 4.015616 2.087523 26 C 4.701109 8.714808 12.425157 6.547432 7.725044 27 C 4.970869 8.057667 11.064629 4.904988 6.688774 28 C 6.075239 9.989731 13.528782 7.469776 8.744379 29 C 6.288260 9.419980 12.285294 6.074850 7.840339 30 C 6.762081 10.311602 13.470136 7.270897 8.800194 31 C 8.186765 11.701659 14.729313 8.496087 10.037652 32 H 2.769123 2.337696 6.065936 3.302334 4.099990 33 H 3.271461 3.889745 7.435385 2.588337 2.072547 34 H 3.395944 2.303301 6.348266 3.352709 2.058610 35 H 4.378567 4.951428 6.934978 2.524533 5.185750 36 H 4.785601 3.907392 5.443362 3.099035 5.164637 37 H 3.825296 4.602796 7.062299 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850984 3.412640 6.090058 4.873476 2.130943 43 H 2.446808 6.810667 11.100100 6.172392 6.682427 44 H 7.999593 6.352465 7.067398 4.610144 3.128699 45 H 4.432395 8.685993 12.661087 7.041734 7.965094 46 H 4.899610 7.440472 10.142799 3.980791 6.039698 47 H 6.775534 10.845997 14.521421 8.507400 9.647241 48 H 7.111892 9.899996 12.406595 6.233161 8.151534 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686786 12.684523 0.000000 10 C 3.225041 2.970197 4.486083 10.372391 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418713 1.545763 13 C 4.665269 3.410805 4.381636 11.814025 1.533405 14 C 3.019229 5.375894 7.007238 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648319 12.914407 2.574927 17 C 5.491361 3.696593 4.702690 12.206111 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432243 19 C 6.845839 5.213176 5.191363 14.210639 3.864400 20 C 6.826387 4.720848 5.237970 13.559320 3.841438 21 C 6.047895 2.196904 1.322915 12.271451 3.592773 22 C 2.313636 6.461959 7.933932 7.770537 4.805821 23 C 7.388277 5.367058 5.445433 14.481180 4.329588 24 C 2.452006 6.698593 8.599571 5.392198 5.541382 25 C 6.393917 1.322885 1.352374 11.729554 4.116152 26 C 3.740932 7.871606 9.663121 4.830547 6.827419 27 C 2.827276 6.511908 8.592479 4.832112 5.603607 28 C 4.874851 8.731729 10.591260 3.508915 7.926345 29 C 4.211899 7.523602 9.620522 3.510231 6.895678 30 C 5.068025 8.580289 10.576013 2.591130 7.960839 31 C 6.462643 9.712712 11.714605 1.162478 9.278417 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442334 2.158854 34 H 4.052688 3.300425 3.916868 11.098542 2.193349 35 H 2.786645 5.283348 7.156327 9.301378 2.825795 36 H 4.056749 5.498584 6.956651 11.050961 2.763861 37 H 3.253737 6.380987 7.967312 10.131005 3.498647 38 H 3.779308 1.924604 4.053503 9.705127 1.932045 39 H 5.262970 3.549462 4.946782 11.503288 2.706995 40 H 7.578352 6.047560 5.742867 15.050576 4.727331 41 H 7.568409 5.299460 5.827950 13.969144 4.711577 42 H 6.398517 3.226009 2.151713 12.878623 4.001154 43 H 3.357428 7.319017 8.674762 7.741889 5.824662 44 H 7.098068 2.102355 2.148974 11.892256 4.950476 45 H 4.104278 8.276898 9.910876 5.632042 7.117916 46 H 2.445614 5.775951 7.936474 5.652445 4.823328 47 H 5.841742 9.677757 11.461608 3.490392 8.904970 48 H 4.841546 7.667798 9.824748 3.492912 7.224364 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624632 4.913290 18 C 3.671561 4.440616 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165780 21 C 4.893964 2.531337 3.604568 6.108634 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936318 5.562492 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165912 6.696826 8.332078 6.600551 4.727165 27 C 5.215392 5.817200 7.052322 5.366778 4.118165 28 C 7.356752 7.825363 9.435244 7.674168 5.974061 29 C 6.577242 7.084448 8.321749 6.637864 5.503195 30 C 7.538502 7.999570 9.435853 7.695199 6.303438 31 C 8.912709 9.321929 10.734791 9.000631 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463664 41 H 5.624588 5.710978 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611314 43 H 4.945783 5.447444 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352766 6.869997 8.599356 6.909075 4.857622 46 H 4.561170 5.220486 6.206698 4.603984 3.709172 47 H 8.296813 8.726571 10.419217 8.650223 6.871336 48 H 7.040633 7.519315 8.571949 6.966085 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811437 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287337 6.818530 4.491421 4.968083 22 C 6.653076 7.288290 1.372841 8.005443 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791056 1.469612 9.261213 9.159364 25 C 4.869839 4.320259 7.246765 5.536080 5.045457 26 C 9.122222 9.148242 2.509674 10.487175 10.513428 27 C 8.110637 7.571605 2.480084 9.410845 8.942276 28 C 10.317356 10.141870 3.778319 11.674594 11.519791 29 C 9.431079 8.739442 3.759510 10.714048 10.099484 30 C 10.461345 9.964242 4.270470 11.783219 11.337531 31 C 11.806491 11.181520 5.699102 13.113760 12.544872 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618187 5.466190 5.743632 34 H 2.891707 4.126896 4.774078 4.169123 5.121121 35 H 4.555607 3.838192 4.085088 5.574612 4.989625 36 H 3.359769 2.996229 5.340806 4.140537 3.838752 37 H 4.536608 4.625541 4.294866 5.497351 5.570175 38 H 4.016866 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915044 3.399936 1.084103 42 H 3.662453 4.779954 7.091262 4.347830 5.340087 43 H 7.571433 8.327545 2.219110 8.913144 9.580149 44 H 5.756531 4.869188 7.952467 6.317573 5.499396 45 H 9.245057 9.539793 2.743335 10.612912 10.879472 46 H 7.347840 6.611924 2.666417 8.602718 7.970680 47 H 11.248752 11.171930 4.654449 12.614974 12.548757 48 H 9.771313 8.822291 4.627364 10.999160 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035107 8.843290 0.000000 24 C 7.812719 2.537657 9.795537 0.000000 25 C 2.088218 7.656718 5.589198 7.940988 0.000000 26 C 8.862166 3.026627 11.096593 1.402549 9.064214 27 C 7.970179 3.773516 9.753589 1.402124 7.743774 28 C 9.899373 4.409307 12.200117 2.423994 9.888190 29 C 9.106588 4.955319 10.987190 2.424555 8.688541 30 C 10.014674 5.216015 12.155829 2.801069 9.721290 31 C 11.241130 6.621021 13.425775 4.229720 10.797842 32 H 4.930324 4.212156 4.836412 5.685531 6.023366 33 H 3.204257 3.815500 6.126466 4.642671 3.869750 34 H 2.645209 4.589951 5.111003 6.037917 4.133856 35 H 6.389544 4.861603 5.729213 4.885455 6.511149 36 H 6.128662 5.779457 4.317199 6.388267 6.558665 37 H 6.990751 4.636519 5.931933 5.352018 7.578437 38 H 3.677784 5.656141 5.121140 5.612098 3.142318 39 H 4.678439 7.270164 3.372959 7.412481 4.269614 40 H 4.999990 8.506779 2.161903 9.977060 6.282067 41 H 5.756057 9.426843 2.144175 9.832052 5.514585 42 H 1.081217 6.932739 5.129923 8.201111 3.147972 43 H 7.601878 1.080651 9.814573 2.947165 8.461406 44 H 3.133818 8.477076 6.176577 8.506072 1.081398 45 H 9.018617 2.730280 11.340674 2.164135 9.447500 46 H 7.359689 4.036572 8.847534 2.145799 7.026524 47 H 10.755787 5.070229 13.190920 3.407444 10.804909 48 H 9.430087 5.897184 11.140162 3.408206 8.785144 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136969 8.072388 7.515530 8.387993 33 H 5.723004 4.950963 6.823977 6.188638 7.029314 34 H 7.064733 6.497762 8.284432 7.805218 8.616536 35 H 6.221843 4.672677 7.160931 5.858530 7.009839 36 H 7.681639 6.353277 8.739093 7.592298 8.704870 37 H 6.510043 5.542126 7.606016 6.792161 7.733722 38 H 6.935847 5.266448 7.790162 6.342395 7.536045 39 H 8.799234 7.013710 9.684901 8.089060 9.373507 40 H 11.144197 10.235113 12.380567 11.565741 12.578984 41 H 11.211402 9.484428 12.144833 10.563659 11.854741 42 H 9.182185 8.519741 10.299940 9.712212 10.545971 43 H 2.919665 4.319344 4.254878 5.319398 5.297115 44 H 9.628474 8.158821 10.340798 8.982164 10.048066 45 H 1.085005 3.403576 2.130623 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346546 3.260659 0.000000 34 H 9.978147 2.602797 1.779958 0.000000 35 H 8.251242 3.058822 4.252120 4.736963 0.000000 36 H 9.983286 2.498965 4.712835 4.525490 1.776459 37 H 9.042146 2.476301 4.854054 4.871675 1.774444 38 H 8.703370 4.031756 2.589334 3.459932 3.477963 39 H 10.522047 4.307733 4.524261 4.585402 3.528861 40 H 13.936273 4.492661 6.144199 4.648946 6.446968 41 H 12.999037 5.794675 6.597300 6.122059 5.549821 42 H 11.818791 4.889795 3.589303 2.545015 6.822226 43 H 6.631451 5.145562 4.654401 5.370174 5.918747 44 H 11.027708 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837412 5.915421 7.075675 6.690374 46 H 4.597038 5.568318 4.474312 5.998606 3.809732 47 H 2.673509 8.950708 7.707145 9.120101 8.182309 48 H 2.674384 8.044792 6.687095 8.335589 6.072932 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147062 4.691986 2.415592 0.000000 40 H 4.946920 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392517 7.163947 4.507652 5.346111 4.635666 43 H 6.816071 5.598819 6.649550 8.330698 9.346444 44 H 7.242015 8.324911 3.666386 4.653245 7.098187 45 H 7.995431 6.727327 7.455611 9.302922 11.180922 46 H 5.518170 4.924187 4.365696 5.997824 9.479400 47 H 9.726725 8.522554 8.817002 10.741561 13.283006 48 H 7.835603 7.201619 6.436620 8.065915 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472027 7.596058 0.000000 44 H 5.778467 4.165007 9.283889 0.000000 45 H 11.649230 9.215946 2.257413 10.094342 0.000000 46 H 8.466167 7.973115 4.789493 7.416552 4.295727 47 H 13.195578 11.109071 4.704661 11.264558 2.453956 48 H 10.508257 10.124993 6.341301 8.960024 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475571548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2335 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1323 376. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000543 -0.000002514 -0.000001721 2 9 0.000000369 -0.000001858 -0.000000341 3 9 -0.000000240 0.000001115 0.000000320 4 8 -0.000000250 0.000001200 0.000000513 5 7 0.000000069 -0.000000777 0.000002420 6 7 0.000000132 -0.000000182 -0.000001196 7 7 -0.000000215 0.000000266 0.000003177 8 7 -0.000000059 -0.000000780 0.000004388 9 7 -0.000000339 0.000001952 -0.000000599 10 6 -0.000000029 0.000000064 0.000000179 11 6 0.000000088 -0.000000296 -0.000001284 12 6 0.000000144 -0.000001026 0.000001151 13 6 -0.000000088 0.000000318 0.000000201 14 6 -0.000000078 0.000000857 -0.000002229 15 6 0.000000205 -0.000000874 -0.000001362 16 6 0.000000142 -0.000000630 -0.000000057 17 6 -0.000000305 0.000001580 0.000000518 18 6 0.000000245 -0.000000955 -0.000001358 19 6 0.000000086 -0.000000398 0.000000009 20 6 -0.000000370 0.000001869 0.000000528 21 6 0.000000236 -0.000001578 0.000003271 22 6 0.000000505 -0.000002244 -0.000001681 23 6 -0.000000175 0.000000866 0.000000277 24 6 0.000000095 -0.000000358 -0.000001215 25 6 -0.000000157 0.000000183 0.000004218 26 6 0.000000226 -0.000001059 -0.000001463 27 6 -0.000000160 0.000000944 -0.000000765 28 6 0.000000145 -0.000000481 -0.000001253 29 6 -0.000000327 0.000001551 -0.000000665 30 6 -0.000000153 0.000000832 -0.000000870 31 6 -0.000000185 0.000001473 -0.000000757 32 1 0.000000266 -0.000001085 -0.000001604 33 1 0.000000160 -0.000001184 0.000001164 34 1 0.000000357 -0.000002000 0.000000822 35 1 -0.000000233 0.000001641 -0.000001953 36 1 -0.000000153 0.000001252 -0.000002205 37 1 0.000000020 0.000000563 -0.000003254 38 1 -0.000000283 0.000001219 0.000001485 39 1 -0.000000481 0.000002344 0.000000679 40 1 0.000000227 -0.000001177 -0.000000206 41 1 -0.000000573 0.000002843 0.000000759 42 1 0.000000325 -0.000002407 0.000002992 43 1 0.000000645 -0.000003043 -0.000001809 44 1 -0.000000383 0.000000980 0.000004996 45 1 0.000000465 -0.000002061 -0.000001785 46 1 -0.000000250 0.000001495 -0.000000606 47 1 0.000000260 -0.000001011 -0.000001496 48 1 -0.000000468 0.000002570 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000013 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= 2.77D-11 DEPred=-9.89D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 5.32D-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 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00095 0.00210 0.00288 0.00366 0.00540 Eigenvalues --- 0.00564 0.00982 0.01247 0.01488 0.01548 Eigenvalues --- 0.01808 0.01907 0.01965 0.02066 0.02075 Eigenvalues --- 0.02136 0.02144 0.02163 0.02175 0.02186 Eigenvalues --- 0.02191 0.02206 0.02211 0.02232 0.02241 Eigenvalues --- 0.02252 0.02269 0.02278 0.02298 0.02471 Eigenvalues --- 0.02519 0.02560 0.02894 0.03209 0.03888 Eigenvalues --- 0.04839 0.04958 0.05517 0.05617 0.05696 Eigenvalues --- 0.05797 0.05850 0.06496 0.06674 0.06778 Eigenvalues --- 0.07463 0.08099 0.08545 0.09334 0.12360 Eigenvalues --- 0.14387 0.14641 0.15748 0.15963 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16068 0.16078 0.16160 0.16865 0.17387 Eigenvalues --- 0.17659 0.18889 0.20111 0.21990 0.22316 Eigenvalues --- 0.22751 0.22974 0.23415 0.23864 0.24200 Eigenvalues --- 0.24374 0.24694 0.24930 0.24996 0.25036 Eigenvalues --- 0.25080 0.25693 0.25860 0.26462 0.27354 Eigenvalues --- 0.28251 0.28702 0.29603 0.30410 0.31388 Eigenvalues --- 0.32525 0.33002 0.33968 0.34450 0.34495 Eigenvalues --- 0.34522 0.34608 0.34810 0.35098 0.35240 Eigenvalues --- 0.35397 0.35412 0.35460 0.35519 0.35546 Eigenvalues --- 0.35594 0.35634 0.35783 0.35930 0.36029 Eigenvalues --- 0.36409 0.41339 0.41957 0.42485 0.42654 Eigenvalues --- 0.42963 0.44696 0.45117 0.45822 0.46227 Eigenvalues --- 0.46737 0.46969 0.47598 0.47682 0.47797 Eigenvalues --- 0.48728 0.48949 0.49345 0.50347 0.52725 Eigenvalues --- 0.53566 0.54251 0.56353 0.57123 0.61324 Eigenvalues --- 0.64540 0.66707 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.06345355D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.53858596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 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-0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 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-0.00000 -0.00000 0.01185 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00000 0.00000 3.13243 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.100822D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706916 2.571208 2 9 0 -3.564564 -1.105300 1.741178 3 9 0 -7.000140 -1.093522 -1.430070 4 8 0 -0.861769 0.275472 -1.258438 5 7 0 -2.122295 2.034148 0.721347 6 7 0 1.547171 -1.025372 0.236492 7 7 0 -1.818821 2.733219 -0.392199 8 7 0 -3.501145 3.733178 0.724231 9 7 0 8.640331 0.951441 -1.672320 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566808 0.263285 12 6 0 -1.423452 0.801869 1.019781 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518199 -0.931487 15 6 0 0.476646 -1.387765 0.874402 16 6 0 -3.962204 -0.885168 0.468914 17 6 0 -3.505774 -0.253425 -1.770219 18 6 0 2.647599 -0.971236 1.061111 19 6 0 -5.297948 -1.106795 0.179780 20 6 0 -4.837869 -0.462839 -2.111781 21 6 0 -3.127345 2.640812 1.370075 22 6 0 2.399824 -1.308861 2.368516 23 6 0 -5.713308 -0.886416 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675500 3.740227 -0.346834 26 6 0 5.121655 -0.596195 1.253074 27 6 0 4.007533 -0.140568 -0.839254 28 6 0 6.330164 -0.206305 0.701545 29 6 0 5.211332 0.250965 -1.402102 30 6 0 6.381964 0.221153 -0.632889 31 6 0 7.627017 0.623713 -1.206330 32 1 0 -1.531043 -2.011382 1.027995 33 1 0 -0.364661 1.030351 1.166955 34 1 0 -1.837358 0.404588 1.946591 35 1 0 -0.144507 -2.104976 -1.696919 36 1 0 -1.792998 -2.678381 -1.366022 37 1 0 -0.405643 -3.485395 -0.612988 38 1 0 -1.054403 1.230713 -1.320768 39 1 0 -2.797410 0.069835 -2.524668 40 1 0 -5.986399 -1.439272 0.947423 41 1 0 -5.196565 -0.303469 -3.122334 42 1 0 -3.541973 2.262182 2.294063 43 1 0 3.082641 -1.341132 3.205490 44 1 0 -2.695520 4.502734 -1.113388 45 1 0 5.102681 -0.932100 2.284599 46 1 0 3.095815 -0.119834 -1.425654 47 1 0 7.237129 -0.233039 1.295991 48 1 0 5.251764 0.581389 -2.434626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065164 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119295 4.802158 7 N 5.923253 4.725795 6.524354 2.776119 1.349364 8 N 7.145684 4.944599 6.338850 4.780482 2.188135 9 N 9.346870 12.839066 15.775452 9.535100 11.078629 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662777 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946714 3.789753 6.065032 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128636 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182870 6.602910 25 C 7.064445 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714806 12.425157 6.547432 7.725041 27 C 4.970869 8.057666 11.064630 4.904988 6.688771 28 C 6.075239 9.989728 13.528782 7.469776 8.744375 29 C 6.288260 9.419979 12.285295 6.074849 7.840335 30 C 6.762081 10.311600 13.470137 7.270897 8.800190 31 C 8.186765 11.701657 14.729314 8.496086 10.037647 32 H 2.769123 2.337696 6.065935 3.302333 4.099991 33 H 3.271463 3.889745 7.435385 2.588337 2.072547 34 H 3.395945 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934980 2.524533 5.185750 36 H 4.785600 3.907393 5.443363 3.099034 5.164637 37 H 3.825295 4.602796 7.062299 3.843017 5.932343 38 H 5.198619 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412642 6.090061 4.873476 2.130943 43 H 2.446808 6.810665 11.100099 6.172393 6.682428 44 H 7.999595 6.352466 7.067399 4.610143 3.128699 45 H 4.432394 8.685991 12.661086 7.041734 7.965090 46 H 4.899610 7.440471 10.142800 3.980791 6.039695 47 H 6.775534 10.845995 14.521421 8.507399 9.647237 48 H 7.111892 9.899995 12.406596 6.233161 8.151529 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686782 12.684516 0.000000 10 C 3.225041 2.970196 4.486083 10.372390 0.000000 11 C 2.493216 4.448517 5.927834 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418709 1.545763 13 C 4.665269 3.410805 4.381637 11.814024 1.533405 14 C 3.019229 5.375893 7.007239 10.087749 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648320 12.914406 2.574927 17 C 5.491361 3.696593 4.702691 12.206112 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432242 19 C 6.845838 5.213175 5.191365 14.210638 3.864400 20 C 6.826387 4.720848 5.237972 13.559321 3.841438 21 C 6.047893 2.196903 1.322915 12.271444 3.592774 22 C 2.313636 6.461960 7.933931 7.770537 4.805822 23 C 7.388277 5.367058 5.445435 14.481180 4.329588 24 C 2.452006 6.698591 8.599567 5.392198 5.541382 25 C 6.393915 1.322885 1.352374 11.729547 4.116152 26 C 3.740932 7.871603 9.663117 4.830547 6.827419 27 C 2.827275 6.511905 8.592475 4.832112 5.603606 28 C 4.874851 8.731726 10.591255 3.508915 7.926344 29 C 4.211899 7.523598 9.620516 3.510231 6.895677 30 C 5.068025 8.580285 10.576007 2.591131 7.960838 31 C 6.462643 9.712707 11.714599 1.162478 9.278416 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957509 2.728608 4.163989 9.442330 2.158854 34 H 4.052686 3.300425 3.916868 11.098538 2.193349 35 H 2.786646 5.283347 7.156327 9.301380 2.825795 36 H 4.056750 5.498583 6.956652 11.050963 2.763861 37 H 3.253738 6.380986 7.967313 10.131009 3.498647 38 H 3.779308 1.924603 4.053503 9.705125 1.932045 39 H 5.262971 3.549461 4.946783 11.503289 2.706995 40 H 7.578352 6.047560 5.742869 15.050575 4.727331 41 H 7.568410 5.299460 5.827952 13.969146 4.711577 42 H 6.398514 3.226009 2.151714 12.878616 4.001154 43 H 3.357428 7.319019 8.674762 7.741889 5.824662 44 H 7.098067 2.102355 2.148974 11.892250 4.950476 45 H 4.104278 8.276896 9.910872 5.632042 7.117915 46 H 2.445613 5.775949 7.936471 5.652445 4.823327 47 H 5.841742 9.677753 11.461601 3.490392 8.904969 48 H 4.841546 7.667794 9.824742 3.492912 7.224363 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562489 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696823 8.332077 6.600552 4.727165 27 C 5.215392 5.817197 7.052322 5.366779 4.118165 28 C 7.356753 7.825359 9.435243 7.674169 5.974061 29 C 6.577242 7.084445 8.321749 6.637865 5.503195 30 C 7.538503 7.999567 9.435852 7.695201 6.303438 31 C 8.912710 9.321926 10.734790 9.000633 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352766 6.869994 8.599355 6.909076 4.857622 46 H 4.561169 5.220484 6.206698 4.603984 3.709171 47 H 8.296813 8.726568 10.419216 8.650225 6.871336 48 H 7.040633 7.519312 8.571949 6.966086 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287338 6.818528 4.491423 4.968085 22 C 6.653075 7.288290 1.372841 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791057 1.469612 9.261212 9.159365 25 C 4.869839 4.320260 7.246763 5.536080 5.045458 26 C 9.122221 9.148242 2.509674 10.487174 10.513428 27 C 8.110637 7.571606 2.480084 9.410845 8.942277 28 C 10.317355 10.141870 3.778319 11.674593 11.519791 29 C 9.431078 8.739443 3.759510 10.714048 10.099485 30 C 10.461344 9.964242 4.270470 11.783218 11.337532 31 C 11.806490 11.181520 5.699102 13.113760 12.544873 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891707 4.126896 4.774076 4.169122 5.121120 35 H 4.555608 3.838194 4.085088 5.574613 4.989626 36 H 3.359770 2.996228 5.340807 4.140538 3.838752 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662455 4.779956 7.091259 4.347833 5.340089 43 H 7.571432 8.327545 2.219110 8.913143 9.580149 44 H 5.756532 4.869188 7.952466 6.317573 5.499396 45 H 9.245056 9.539794 2.743335 10.612911 10.879472 46 H 7.347839 6.611925 2.666417 8.602719 7.970681 47 H 11.248750 11.171931 4.654449 12.614973 12.548757 48 H 9.771312 8.822292 4.627364 10.999160 10.148662 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812715 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589198 7.940986 0.000000 26 C 8.862161 3.026627 11.096592 1.402549 9.064210 27 C 7.970174 3.773516 9.753589 1.402124 7.743770 28 C 9.899368 4.409307 12.200117 2.423994 9.888186 29 C 9.106583 4.955319 10.987190 2.424555 8.688536 30 C 10.014668 5.216015 12.155829 2.801069 9.721285 31 C 11.241123 6.621021 13.425775 4.229720 10.797836 32 H 4.930325 4.212156 4.836412 5.685531 6.023366 33 H 3.204257 3.815500 6.126466 4.642668 3.869750 34 H 2.645209 4.589951 5.111003 6.037915 4.133856 35 H 6.389544 4.861603 5.729214 4.885455 6.511149 36 H 6.128664 5.779457 4.317200 6.388268 6.558665 37 H 6.990752 4.636519 5.931933 5.352020 7.578437 38 H 3.677785 5.656142 5.121141 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269614 40 H 4.999991 8.506777 2.161903 9.977059 6.282067 41 H 5.756058 9.426844 2.144175 9.832053 5.514585 42 H 1.081217 6.932737 5.129926 8.201107 3.147972 43 H 7.601877 1.080651 9.814572 2.947165 8.461407 44 H 3.133818 8.477077 6.176577 8.506070 1.081399 45 H 9.018613 2.730279 11.340673 2.164135 9.447496 46 H 7.359686 4.036572 8.847535 2.145799 7.026522 47 H 10.755781 5.070229 13.190919 3.407444 10.804904 48 H 9.430082 5.897184 11.140163 3.408206 8.785139 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072388 7.515530 8.387994 33 H 5.723001 4.950960 6.823973 6.188634 7.029310 34 H 7.064730 6.497759 8.284428 7.805214 8.616532 35 H 6.221844 4.672678 7.160932 5.858531 7.009841 36 H 7.681640 6.353278 8.739094 7.592299 8.704872 37 H 6.510045 5.542128 7.606019 6.792163 7.733725 38 H 6.935846 5.266447 7.790161 6.342394 7.536044 39 H 8.799235 7.013711 9.684902 8.089061 9.373508 40 H 11.144195 10.235112 12.380566 11.565740 12.578983 41 H 11.211403 9.484430 12.144834 10.563660 11.854742 42 H 9.182180 8.519737 10.299933 9.712207 10.545965 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628471 8.158818 10.340793 8.982160 10.048061 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346542 3.260659 0.000000 34 H 9.978143 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252119 4.736963 0.000000 36 H 9.983287 2.498965 4.712835 4.525491 1.776459 37 H 9.042149 2.476301 4.854054 4.871675 1.774444 38 H 8.703368 4.031756 2.589334 3.459933 3.477963 39 H 10.522048 4.307732 4.524261 4.585402 3.528862 40 H 13.936272 4.492661 6.144199 4.648946 6.446969 41 H 12.999039 5.794674 6.597300 6.122059 5.549822 42 H 11.818785 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145562 4.654401 5.370173 5.918746 44 H 11.027702 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837412 5.915418 7.075672 6.690375 46 H 4.597039 5.568317 4.474308 5.998604 3.809732 47 H 2.673509 8.950708 7.707141 9.120097 8.182311 48 H 2.674384 8.044792 6.687091 8.335585 6.072933 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147061 4.691986 2.415593 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346113 4.635669 43 H 6.816071 5.598818 6.649552 8.330699 9.346443 44 H 7.242015 8.324911 3.666386 4.653245 7.098188 45 H 7.995432 6.727329 7.455610 9.302923 11.180920 46 H 5.518171 4.924188 4.365695 5.997825 9.479400 47 H 9.726727 8.522557 8.817001 10.741562 13.283004 48 H 7.835604 7.201621 6.436618 8.065917 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596056 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649231 9.215941 2.257413 10.094339 0.000000 46 H 8.466169 7.973112 4.789493 7.416549 4.295727 47 H 13.195579 11.109064 4.704661 11.264554 2.453956 48 H 10.508259 10.124988 6.341301 8.960019 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476013148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2614 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2415 908. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000002463 -0.000001700 2 9 0.000000349 -0.000001879 -0.000000330 3 9 -0.000000177 0.000001100 0.000000307 4 8 -0.000000242 0.000001214 0.000000521 5 7 0.000000183 -0.000000760 0.000002290 6 7 0.000000151 -0.000000270 -0.000001214 7 7 -0.000000175 0.000000450 0.000003264 8 7 -0.000000158 -0.000000816 0.000004334 9 7 -0.000000335 0.000001873 -0.000000631 10 6 0.000000018 0.000000083 0.000000168 11 6 0.000000130 -0.000000340 -0.000001303 12 6 0.000000141 -0.000001053 0.000001161 13 6 -0.000000021 0.000000348 0.000000196 14 6 -0.000000072 0.000000860 -0.000002241 15 6 0.000000158 -0.000000837 -0.000001340 16 6 0.000000116 -0.000000642 0.000000055 17 6 -0.000000372 0.000001614 0.000000423 18 6 0.000000310 -0.000000946 -0.000001337 19 6 0.000000036 -0.000000428 -0.000000051 20 6 -0.000000367 0.000001869 0.000000558 21 6 0.000000084 -0.000001595 0.000003293 22 6 0.000000497 -0.000002200 -0.000001708 23 6 -0.000000199 0.000000869 0.000000267 24 6 0.000000107 -0.000000347 -0.000001186 25 6 -0.000000050 0.000000079 0.000004228 26 6 0.000000137 -0.000001054 -0.000001495 27 6 -0.000000169 0.000000945 -0.000000696 28 6 0.000000123 -0.000000528 -0.000001190 29 6 -0.000000374 0.000001546 -0.000000700 30 6 -0.000000139 0.000000836 -0.000000897 31 6 -0.000000145 0.000001534 -0.000000754 32 1 0.000000263 -0.000001093 -0.000001586 33 1 0.000000176 -0.000001183 0.000001167 34 1 0.000000342 -0.000002016 0.000000829 35 1 -0.000000241 0.000001645 -0.000001949 36 1 -0.000000160 0.000001246 -0.000002204 37 1 0.000000024 0.000000568 -0.000003254 38 1 -0.000000297 0.000001220 0.000001505 39 1 -0.000000467 0.000002363 0.000000689 40 1 0.000000237 -0.000001189 -0.000000205 41 1 -0.000000563 0.000002846 0.000000768 42 1 0.000000300 -0.000002426 0.000002995 43 1 0.000000634 -0.000003037 -0.000001815 44 1 -0.000000393 0.000000989 0.000005021 45 1 0.000000482 -0.000002056 -0.000001794 46 1 -0.000000246 0.000001512 -0.000000617 47 1 0.000000287 -0.000001023 -0.000001496 48 1 -0.000000458 0.000002571 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000083 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 Trust test= 0.00D+00 RLast= 6.78D-06 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 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00099 0.00277 0.00370 0.00580 Eigenvalues --- 0.00620 0.00981 0.01255 0.01484 0.01561 Eigenvalues --- 0.01818 0.01915 0.01989 0.02070 0.02075 Eigenvalues --- 0.02137 0.02144 0.02161 0.02177 0.02192 Eigenvalues --- 0.02195 0.02208 0.02212 0.02234 0.02242 Eigenvalues --- 0.02251 0.02270 0.02279 0.02310 0.02467 Eigenvalues --- 0.02520 0.02613 0.02894 0.03213 0.03900 Eigenvalues --- 0.04946 0.04955 0.05530 0.05623 0.05706 Eigenvalues --- 0.05798 0.05857 0.06482 0.06677 0.06824 Eigenvalues --- 0.07510 0.08161 0.08554 0.09346 0.12626 Eigenvalues --- 0.14620 0.15148 0.15874 0.15965 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16019 Eigenvalues --- 0.16069 0.16118 0.16209 0.16960 0.17632 Eigenvalues --- 0.17674 0.18929 0.20275 0.21994 0.22366 Eigenvalues --- 0.22770 0.23157 0.23481 0.23882 0.24189 Eigenvalues --- 0.24495 0.24789 0.24969 0.24990 0.25082 Eigenvalues --- 0.25155 0.25711 0.25875 0.26597 0.27384 Eigenvalues --- 0.28326 0.28913 0.29634 0.30803 0.31447 Eigenvalues --- 0.32611 0.33168 0.34376 0.34458 0.34508 Eigenvalues --- 0.34592 0.34805 0.34833 0.35123 0.35386 Eigenvalues --- 0.35405 0.35423 0.35481 0.35522 0.35554 Eigenvalues --- 0.35635 0.35651 0.35891 0.35954 0.36045 Eigenvalues --- 0.36762 0.41362 0.41997 0.42517 0.42960 Eigenvalues --- 0.43226 0.45089 0.45401 0.45816 0.46426 Eigenvalues --- 0.46779 0.47532 0.47678 0.47738 0.48219 Eigenvalues --- 0.48856 0.49288 0.49444 0.50581 0.52673 Eigenvalues --- 0.53755 0.54811 0.56486 0.57242 0.61544 Eigenvalues --- 0.64632 0.66877 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.88089806D-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: 0.01958 0.98042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 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1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12559 0.00000 -0.00000 0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 0.00000 2.08448 A65 2.07311 0.00000 -0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.230825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706912 2.571209 2 9 0 -3.564565 -1.105301 1.741177 3 9 0 -7.000138 -1.093525 -1.430074 4 8 0 -0.861769 0.275475 -1.258436 5 7 0 -2.122298 2.034148 0.721349 6 7 0 1.547171 -1.025371 0.236492 7 7 0 -1.818823 2.733221 -0.392196 8 7 0 -3.501149 3.733176 0.724232 9 7 0 8.640333 0.951435 -1.672323 10 6 0 -1.551565 -0.214005 -0.138221 11 6 0 -0.886397 -1.566807 0.263286 12 6 0 -1.423453 0.801870 1.019782 13 6 0 -3.028292 -0.454902 -0.473743 14 6 0 -0.802943 -2.518197 -0.931486 15 6 0 0.476646 -1.387763 0.874403 16 6 0 -3.962204 -0.885169 0.468912 17 6 0 -3.505773 -0.253425 -1.770220 18 6 0 2.647599 -0.971235 1.061111 19 6 0 -5.297948 -1.106797 0.179777 20 6 0 -4.837868 -0.462839 -2.111783 21 6 0 -3.127349 2.640810 1.370076 22 6 0 2.399825 -1.308858 2.368517 23 6 0 -5.713307 -0.886417 -1.124678 24 6 0 3.942191 -0.567592 0.494662 25 6 0 -2.675504 3.740228 -0.346831 26 6 0 5.121656 -0.596195 1.253073 27 6 0 4.007533 -0.140569 -0.839255 28 6 0 6.330165 -0.206307 0.701544 29 6 0 5.211333 0.250962 -1.402103 30 6 0 6.381966 0.221150 -0.632891 31 6 0 7.627019 0.623709 -1.206333 32 1 0 -1.531043 -2.011381 1.027995 33 1 0 -0.364663 1.030352 1.166957 34 1 0 -1.837361 0.404588 1.946592 35 1 0 -0.144507 -2.104974 -1.696918 36 1 0 -1.792997 -2.678380 -1.366021 37 1 0 -0.405641 -3.485393 -0.612988 38 1 0 -1.054404 1.230716 -1.320765 39 1 0 -2.797409 0.069837 -2.524667 40 1 0 -5.986399 -1.439275 0.947420 41 1 0 -5.196563 -0.303469 -3.122336 42 1 0 -3.541978 2.262179 2.294063 43 1 0 3.082641 -1.341127 3.205491 44 1 0 -2.695523 4.502735 -1.113385 45 1 0 5.102682 -0.932099 2.284599 46 1 0 3.095815 -0.119835 -1.425655 47 1 0 7.237130 -0.233041 1.295989 48 1 0 5.251765 0.581385 -2.434628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065162 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119295 4.802161 7 N 5.923250 4.725795 6.524354 2.776119 1.349364 8 N 7.145682 4.944599 6.338848 4.780481 2.188135 9 N 9.346870 12.839068 15.775452 9.535101 11.078635 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378363 2.813353 5.019602 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250716 9.964928 4.387510 5.647980 19 C 6.529321 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946713 3.789752 6.065030 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128634 5.859901 23 C 7.488706 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122760 5.182870 6.602913 25 C 7.064443 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714808 12.425157 6.547432 7.725044 27 C 4.970869 8.057668 11.064630 4.904988 6.688775 28 C 6.075239 9.989730 13.528782 7.469776 8.744379 29 C 6.288260 9.419981 12.285294 6.074850 7.840340 30 C 6.762081 10.311602 13.470136 7.270897 8.800194 31 C 8.186765 11.701659 14.729313 8.496087 10.037653 32 H 2.769123 2.337696 6.065936 3.302334 4.099990 33 H 3.271461 3.889745 7.435385 2.588337 2.072547 34 H 3.395944 2.303301 6.348266 3.352709 2.058610 35 H 4.378567 4.951428 6.934978 2.524533 5.185750 36 H 4.785601 3.907391 5.443362 3.099035 5.164637 37 H 3.825296 4.602796 7.062299 3.843017 5.932343 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412641 6.090059 4.873476 2.130943 43 H 2.446808 6.810667 11.100100 6.172392 6.682427 44 H 7.999593 6.352466 7.067399 4.610143 3.128699 45 H 4.432394 8.685993 12.661087 7.041733 7.965093 46 H 4.899610 7.440472 10.142799 3.980792 6.039700 47 H 6.775534 10.845997 14.521421 8.507399 9.647241 48 H 7.111892 9.899997 12.406595 6.233162 8.151535 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686787 12.684524 0.000000 10 C 3.225042 2.970196 4.486083 10.372391 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418714 1.545763 13 C 4.665269 3.410805 4.381636 11.814025 1.533405 14 C 3.019229 5.375893 7.007238 10.087747 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516057 4.292824 4.648319 12.914408 2.574927 17 C 5.491361 3.696593 4.702690 12.206111 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432243 19 C 6.845839 5.213176 5.191364 14.210639 3.864400 20 C 6.826387 4.720848 5.237970 13.559321 3.841438 21 C 6.047895 2.196903 1.322915 12.271451 3.592773 22 C 2.313636 6.461959 7.933932 7.770537 4.805821 23 C 7.388277 5.367058 5.445434 14.481180 4.329588 24 C 2.452006 6.698594 8.599571 5.392198 5.541383 25 C 6.393917 1.322885 1.352374 11.729554 4.116152 26 C 3.740932 7.871605 9.663121 4.830547 6.827419 27 C 2.827275 6.511909 8.592480 4.832112 5.603608 28 C 4.874851 8.731729 10.591260 3.508915 7.926345 29 C 4.211899 7.523603 9.620523 3.510231 6.895678 30 C 5.068025 8.580289 10.576014 2.591131 7.960840 31 C 6.462643 9.712712 11.714606 1.162478 9.278418 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957512 2.728608 4.163989 9.442335 2.158854 34 H 4.052688 3.300425 3.916868 11.098542 2.193349 35 H 2.786645 5.283347 7.156326 9.301378 2.825795 36 H 4.056749 5.498583 6.956651 11.050961 2.763861 37 H 3.253736 6.380986 7.967312 10.131005 3.498647 38 H 3.779308 1.924603 4.053503 9.705128 1.932045 39 H 5.262971 3.549462 4.946782 11.503288 2.706995 40 H 7.578352 6.047561 5.742868 15.050576 4.727331 41 H 7.568409 5.299460 5.827951 13.969145 4.711577 42 H 6.398517 3.226009 2.151714 12.878624 4.001154 43 H 3.357428 7.319017 8.674762 7.741889 5.824662 44 H 7.098068 2.102355 2.148974 11.892256 4.950476 45 H 4.104278 8.276897 9.910875 5.632042 7.117916 46 H 2.445613 5.775953 7.936476 5.652445 4.823329 47 H 5.841742 9.677756 11.461607 3.490392 8.904970 48 H 4.841546 7.667799 9.824749 3.492912 7.224364 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637831 1.396221 3.624632 4.913290 18 C 3.671561 4.440617 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936318 5.562492 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696826 8.332078 6.600551 4.727165 27 C 5.215392 5.817201 7.052322 5.366778 4.118165 28 C 7.356752 7.825363 9.435244 7.674168 5.974061 29 C 6.577242 7.084449 8.321750 6.637863 5.503195 30 C 7.538503 7.999571 9.435853 7.695199 6.303438 31 C 8.912710 9.321930 10.734791 9.000631 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912436 6.384237 5.611314 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352766 6.869997 8.599355 6.909075 4.857622 46 H 4.561169 5.220488 6.206698 4.603983 3.709171 47 H 8.296813 8.726571 10.419217 8.650223 6.871336 48 H 7.040633 7.519316 8.571949 6.966084 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811437 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287337 6.818530 4.491422 4.968083 22 C 6.653076 7.288290 1.372841 8.005443 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791056 1.469612 9.261213 9.159364 25 C 4.869839 4.320259 7.246765 5.536080 5.045457 26 C 9.122222 9.148242 2.509674 10.487175 10.513428 27 C 8.110637 7.571605 2.480084 9.410845 8.942276 28 C 10.317356 10.141870 3.778319 11.674594 11.519791 29 C 9.431080 8.739442 3.759510 10.714048 10.099484 30 C 10.461345 9.964242 4.270470 11.783219 11.337531 31 C 11.806491 11.181520 5.699102 13.113761 12.544872 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618187 5.466190 5.743632 34 H 2.891707 4.126896 4.774079 4.169122 5.121120 35 H 4.555607 3.838192 4.085088 5.574612 4.989625 36 H 3.359768 2.996229 5.340806 4.140537 3.838752 37 H 4.536608 4.625541 4.294866 5.497351 5.570175 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915044 3.399936 1.084103 42 H 3.662454 4.779955 7.091262 4.347831 5.340087 43 H 7.571433 8.327545 2.219110 8.913144 9.580149 44 H 5.756532 4.869188 7.952467 6.317573 5.499396 45 H 9.245057 9.539793 2.743335 10.612912 10.879472 46 H 7.347840 6.611924 2.666417 8.602719 7.970681 47 H 11.248751 11.171930 4.654449 12.614974 12.548757 48 H 9.771313 8.822292 4.627364 10.999160 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035108 8.843290 0.000000 24 C 7.812720 2.537656 9.795537 0.000000 25 C 2.088218 7.656718 5.589198 7.940989 0.000000 26 C 8.862166 3.026627 11.096592 1.402549 9.064213 27 C 7.970179 3.773516 9.753589 1.402124 7.743775 28 C 9.899373 4.409307 12.200117 2.423994 9.888190 29 C 9.106589 4.955319 10.987190 2.424555 8.688542 30 C 10.014674 5.216015 12.155829 2.801069 9.721290 31 C 11.241130 6.621021 13.425775 4.229720 10.797843 32 H 4.930324 4.212156 4.836412 5.685531 6.023366 33 H 3.204257 3.815500 6.126466 4.642672 3.869750 34 H 2.645209 4.589952 5.111003 6.037918 4.133856 35 H 6.389544 4.861603 5.729212 4.885454 6.511149 36 H 6.128663 5.779457 4.317199 6.388267 6.558665 37 H 6.990751 4.636519 5.931933 5.352018 7.578437 38 H 3.677784 5.656141 5.121141 5.612098 3.142318 39 H 4.678439 7.270164 3.372959 7.412481 4.269614 40 H 4.999990 8.506779 2.161903 9.977060 6.282067 41 H 5.756057 9.426843 2.144175 9.832053 5.514585 42 H 1.081217 6.932739 5.129924 8.201112 3.147972 43 H 7.601878 1.080651 9.814573 2.947165 8.461406 44 H 3.133818 8.477076 6.176577 8.506073 1.081399 45 H 9.018616 2.730280 11.340674 2.164135 9.447499 46 H 7.359691 4.036572 8.847535 2.145799 7.026526 47 H 10.755786 5.070229 13.190920 3.407444 10.804908 48 H 9.430088 5.897184 11.140163 3.408206 8.785145 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136969 8.072388 7.515530 8.387993 33 H 5.723004 4.950964 6.823977 6.188639 7.029314 34 H 7.064733 6.497763 8.284432 7.805218 8.616537 35 H 6.221844 4.672677 7.160931 5.858529 7.009839 36 H 7.681640 6.353276 8.739093 7.592297 8.704870 37 H 6.510043 5.542125 7.606016 6.792160 7.733722 38 H 6.935847 5.266449 7.790162 6.342396 7.536045 39 H 8.799234 7.013710 9.684901 8.089060 9.373507 40 H 11.144196 10.235113 12.380567 11.565741 12.578984 41 H 11.211402 9.484429 12.144833 10.563659 11.854741 42 H 9.182185 8.519742 10.299939 9.712213 10.545971 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628474 8.158822 10.340797 8.982165 10.048067 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346547 3.260658 0.000000 34 H 9.978147 2.602797 1.779958 0.000000 35 H 8.251242 3.058822 4.252120 4.736963 0.000000 36 H 9.983286 2.498965 4.712835 4.525490 1.776459 37 H 9.042145 2.476301 4.854054 4.871675 1.774444 38 H 8.703370 4.031756 2.589334 3.459933 3.477963 39 H 10.522047 4.307733 4.524261 4.585402 3.528861 40 H 13.936273 4.492661 6.144199 4.648946 6.446967 41 H 12.999037 5.794674 6.597300 6.122059 5.549820 42 H 11.818792 4.889796 3.589303 2.545015 6.822226 43 H 6.631451 5.145562 4.654401 5.370174 5.918747 44 H 11.027708 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837412 5.915421 7.075675 6.690374 46 H 4.597039 5.568317 4.474313 5.998608 3.809731 47 H 2.673509 8.950708 7.707145 9.120101 8.182310 48 H 2.674384 8.044792 6.687097 8.335590 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147062 4.691986 2.415592 0.000000 40 H 4.946920 6.145432 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392517 7.163947 4.507652 5.346112 4.635667 43 H 6.816071 5.598819 6.649550 8.330698 9.346444 44 H 7.242015 8.324911 3.666386 4.653244 7.098188 45 H 7.995431 6.727328 7.455610 9.302922 11.180921 46 H 5.518170 4.924185 4.365697 5.997824 9.479400 47 H 9.726725 8.522555 8.817002 10.741561 13.283006 48 H 7.835602 7.201618 6.436621 8.065916 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596058 0.000000 44 H 5.778467 4.165007 9.283889 0.000000 45 H 11.649230 9.215945 2.257413 10.094341 0.000000 46 H 8.466167 7.973117 4.789493 7.416553 4.295727 47 H 13.195578 11.109070 4.704661 11.264558 2.453956 48 H 10.508257 10.124994 6.341301 8.960026 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475407184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 1 cycles NFock= 1 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 0.000000547 -0.000002552 -0.000001746 2 9 0.000000374 -0.000001843 -0.000000355 3 9 -0.000000265 0.000001133 0.000000338 4 8 -0.000000257 0.000001157 0.000000516 5 7 -0.000000004 -0.000000831 0.000002566 6 7 0.000000024 -0.000000135 -0.000001191 7 7 -0.000000208 0.000000171 0.000003019 8 7 0.000000106 -0.000000850 0.000004425 9 7 -0.000000352 0.000002027 -0.000000566 10 6 -0.000000030 0.000000043 0.000000155 11 6 0.000000105 -0.000000299 -0.000001263 12 6 0.000000164 -0.000001064 0.000001111 13 6 -0.000000111 0.000000311 0.000000209 14 6 -0.000000080 0.000000856 -0.000002231 15 6 0.000000256 -0.000000874 -0.000001389 16 6 0.000000136 -0.000000620 -0.000000067 17 6 -0.000000281 0.000001552 0.000000533 18 6 0.000000180 -0.000000959 -0.000001379 19 6 0.000000110 -0.000000365 0.000000036 20 6 -0.000000382 0.000001861 0.000000514 21 6 0.000000219 -0.000001432 0.000003251 22 6 0.000000498 -0.000002296 -0.000001600 23 6 -0.000000161 0.000000865 0.000000283 24 6 0.000000118 -0.000000364 -0.000001221 25 6 -0.000000320 0.000000306 0.000004270 26 6 0.000000350 -0.000001063 -0.000001441 27 6 -0.000000122 0.000000972 -0.000000876 28 6 0.000000157 -0.000000417 -0.000001407 29 6 -0.000000170 0.000001571 -0.000000579 30 6 -0.000000106 0.000000856 -0.000000896 31 6 -0.000000386 0.000001360 -0.000000683 32 1 0.000000277 -0.000001082 -0.000001604 33 1 0.000000191 -0.000001181 0.000001160 34 1 0.000000353 -0.000001990 0.000000827 35 1 -0.000000234 0.000001632 -0.000001948 36 1 -0.000000149 0.000001255 -0.000002206 37 1 0.000000012 0.000000566 -0.000003253 38 1 -0.000000295 0.000001239 0.000001483 39 1 -0.000000476 0.000002335 0.000000666 40 1 0.000000226 -0.000001162 -0.000000205 41 1 -0.000000578 0.000002838 0.000000757 42 1 0.000000368 -0.000002381 0.000002951 43 1 0.000000663 -0.000003052 -0.000001793 44 1 -0.000000371 0.000000950 0.000005000 45 1 0.000000452 -0.000002080 -0.000001769 46 1 -0.000000276 0.000001486 -0.000000606 47 1 0.000000221 -0.000001012 -0.000001496 48 1 -0.000000490 0.000002566 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000074 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 2.27D-11 DEPred=-4.23D-12 R=-5.37D+00 Trust test=-5.37D+00 RLast= 5.97D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00093 0.00239 0.00318 0.00341 0.00507 Eigenvalues --- 0.00573 0.00984 0.01177 0.01493 0.01550 Eigenvalues --- 0.01826 0.01915 0.01958 0.02071 0.02088 Eigenvalues --- 0.02133 0.02140 0.02160 0.02177 0.02191 Eigenvalues --- 0.02202 0.02210 0.02212 0.02233 0.02241 Eigenvalues --- 0.02255 0.02269 0.02277 0.02313 0.02468 Eigenvalues --- 0.02516 0.02653 0.02894 0.03213 0.03890 Eigenvalues --- 0.04633 0.04971 0.05506 0.05609 0.05692 Eigenvalues --- 0.05804 0.05839 0.06609 0.06662 0.06785 Eigenvalues --- 0.07498 0.08088 0.08538 0.09325 0.11600 Eigenvalues --- 0.13695 0.14760 0.15741 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16038 0.16069 0.16148 0.16977 0.17344 Eigenvalues --- 0.17679 0.18747 0.19868 0.22008 0.22298 Eigenvalues --- 0.22680 0.22931 0.23408 0.23761 0.24207 Eigenvalues --- 0.24343 0.24758 0.24880 0.24951 0.25009 Eigenvalues --- 0.25079 0.25699 0.25897 0.26486 0.27360 Eigenvalues --- 0.28261 0.28696 0.29598 0.30269 0.31303 Eigenvalues --- 0.32489 0.32862 0.34239 0.34445 0.34482 Eigenvalues --- 0.34531 0.34741 0.34821 0.35017 0.35237 Eigenvalues --- 0.35393 0.35414 0.35450 0.35507 0.35543 Eigenvalues --- 0.35607 0.35645 0.35781 0.35910 0.36029 Eigenvalues --- 0.36573 0.41163 0.41902 0.42383 0.42567 Eigenvalues --- 0.42979 0.44612 0.45040 0.45809 0.46221 Eigenvalues --- 0.46711 0.47126 0.47496 0.47682 0.47757 Eigenvalues --- 0.48733 0.48953 0.49339 0.50340 0.52563 Eigenvalues --- 0.53511 0.54239 0.56215 0.57226 0.61437 Eigenvalues --- 0.64348 0.67170 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.40162060D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.25286857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 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 0.000060 0.000004 NO Predicted change in Energy=-4.246182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747948 -1.707000 2.571185 2 9 0 -3.564545 -1.105261 1.741198 3 9 0 -7.000169 -1.093487 -1.429998 4 8 0 -0.861777 0.275423 -1.258481 5 7 0 -2.122242 2.034144 0.721305 6 7 0 1.547158 -1.025389 0.236487 7 7 0 -1.818783 2.733191 -0.392261 8 7 0 -3.501051 3.733207 0.724202 9 7 0 8.640295 0.951573 -1.672257 10 6 0 -1.551562 -0.214030 -0.138246 11 6 0 -0.886409 -1.566837 0.263270 12 6 0 -1.423414 0.801857 1.019741 13 6 0 -3.028298 -0.454910 -0.473741 14 6 0 -0.802963 -2.518235 -0.931497 15 6 0 0.476635 -1.387805 0.874389 16 6 0 -3.962201 -0.885146 0.468937 17 6 0 -3.505796 -0.253450 -1.770214 18 6 0 2.647586 -0.971270 1.061107 19 6 0 -5.297953 -1.106757 0.179827 20 6 0 -4.837899 -0.462850 -2.111753 21 6 0 -3.127259 2.640842 1.370053 22 6 0 2.399815 -1.308933 2.368503 23 6 0 -5.713330 -0.886395 -1.124627 24 6 0 3.942174 -0.567595 0.494671 25 6 0 -2.675438 3.740220 -0.346886 26 6 0 5.121641 -0.596219 1.253079 27 6 0 4.007509 -0.140518 -0.839229 28 6 0 6.330145 -0.206296 0.701563 29 6 0 5.211303 0.251048 -1.402063 30 6 0 6.381938 0.221217 -0.632854 31 6 0 7.626985 0.623814 -1.206280 32 1 0 -1.531062 -2.011398 1.027980 33 1 0 -0.364618 1.030323 1.166895 34 1 0 -1.837313 0.404593 1.946562 35 1 0 -0.144514 -2.105028 -1.696926 36 1 0 -1.793017 -2.678403 -1.366038 37 1 0 -0.405681 -3.485437 -0.612989 38 1 0 -1.054400 1.230666 -1.320821 39 1 0 -2.797438 0.069786 -2.524679 40 1 0 -5.986399 -1.439210 0.947485 41 1 0 -5.196607 -0.303493 -3.122303 42 1 0 -3.541869 2.262235 2.294058 43 1 0 3.082631 -1.341221 3.205476 44 1 0 -2.695461 4.502715 -1.113453 45 1 0 5.102671 -0.932166 2.284590 46 1 0 3.095789 -0.119769 -1.425625 47 1 0 7.237111 -0.233044 1.296005 48 1 0 5.251731 0.581514 -2.434574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432670 0.000000 3 F 8.741806 4.675482 0.000000 4 O 4.602994 4.267238 6.291518 0.000000 5 N 5.065196 3.602261 6.180966 2.932818 0.000000 6 N 2.560107 5.329169 8.708537 3.119296 4.802113 7 N 5.923295 4.725786 6.524348 2.776116 1.349364 8 N 7.145711 4.944602 6.338878 4.780488 2.188135 9 N 9.346869 12.839018 15.775458 9.535080 11.078507 10 C 3.854572 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093499 6.361547 2.389613 3.834598 12 C 3.662807 2.956695 6.379165 2.404759 1.447742 13 C 5.009924 2.369910 4.134969 2.417233 2.905935 14 C 3.915636 4.094647 6.378384 2.813344 5.019602 15 C 1.747745 4.142744 7.829395 3.017748 4.299690 16 C 5.223064 1.351011 3.588677 3.734103 3.459970 17 C 6.249391 3.613731 3.609994 2.744525 3.654446 18 C 2.535796 6.250684 9.964924 4.387522 5.647941 19 C 6.529304 2.332935 2.342915 4.864033 4.499289 20 C 7.394559 4.108449 2.353276 4.133118 4.651449 21 C 5.946736 3.789757 6.065058 4.199619 1.341273 22 C 1.711199 6.000715 10.140746 5.128662 5.859900 23 C 7.488693 3.588611 1.338691 4.990522 4.983264 24 C 3.976586 7.628483 11.122759 5.182871 6.602844 25 C 7.064483 5.350635 6.575800 4.015618 2.087523 26 C 4.701110 8.714770 12.425154 6.547440 7.724988 27 C 4.970868 8.057626 11.064635 4.904969 6.688668 28 C 6.075239 9.989688 13.528782 7.469776 8.744302 29 C 6.288259 9.419936 12.285301 6.074826 7.840218 30 C 6.762080 10.311556 13.470140 7.270883 8.800087 31 C 8.186764 11.701611 14.729318 8.496068 10.037532 32 H 2.769120 2.337696 6.065918 3.302332 4.099995 33 H 3.271509 3.889741 7.435386 2.588337 2.072547 34 H 3.395961 2.303295 6.348266 3.352709 2.058610 35 H 4.378548 4.951449 6.935018 2.524529 5.185749 36 H 4.785588 3.907429 5.443389 3.099011 5.164638 37 H 3.825266 4.602810 7.062309 3.843013 5.932343 38 H 5.198658 4.597102 6.384808 0.976462 2.440521 39 H 6.457132 4.490756 4.496052 2.322139 3.853699 40 H 6.932499 2.570385 2.607619 5.836781 5.200678 41 H 8.350053 5.192312 2.596310 4.753918 5.448815 42 H 5.850996 3.412653 6.090099 4.873484 2.130943 43 H 2.446808 6.810635 11.100084 6.172423 6.682433 44 H 7.999636 6.352459 7.067403 4.610144 3.128698 45 H 4.432395 8.685959 12.661080 7.041751 7.965063 46 H 4.899608 7.440432 10.142806 3.980759 6.039578 47 H 6.775535 10.845955 14.521419 8.507404 9.647172 48 H 7.111891 9.899951 12.406606 6.233126 8.151392 6 7 8 9 10 6 N 0.000000 7 N 5.084467 0.000000 8 N 6.954604 2.253119 0.000000 9 N 7.606857 10.686668 12.684352 0.000000 10 C 3.225026 2.970192 4.486090 10.372355 0.000000 11 C 2.493217 4.448514 5.927839 10.042248 1.560042 12 C 3.574439 2.424895 3.605097 10.418614 1.545763 13 C 4.665262 3.410800 4.381653 11.814004 1.533405 14 C 3.019246 5.375886 7.007250 10.087786 2.549316 15 C 1.297799 4.884256 6.486086 8.865858 2.552795 16 C 5.516044 4.292816 4.648333 12.914378 2.574928 17 C 5.491364 3.696592 4.702719 12.206113 2.546351 18 C 1.376179 5.981953 7.749280 6.861572 4.432234 19 C 6.845830 5.213167 5.191383 14.210619 3.864400 20 C 6.826392 4.720846 5.238004 13.559331 3.841439 21 C 6.047842 2.196904 1.322915 12.271291 3.592782 22 C 2.313636 6.461977 7.933922 7.770535 4.805828 23 C 7.388277 5.367053 5.445462 14.481180 4.329588 24 C 2.452006 6.698542 8.599487 5.392197 5.541364 25 C 6.393878 1.322885 1.352374 11.729406 4.116154 26 C 3.740932 7.871569 9.663046 4.830546 6.827407 27 C 2.827276 6.511810 8.592354 4.832112 5.603575 28 C 4.874851 8.731670 10.591157 3.508914 7.926326 29 C 4.211900 7.523487 9.620372 3.510231 6.895641 30 C 5.068025 8.580194 10.575876 2.591130 7.960809 31 C 6.462643 9.712602 11.714448 1.162479 9.278384 32 H 3.327779 4.960947 6.080594 10.932839 2.142671 33 H 2.957448 2.728612 4.163985 9.442216 2.158853 34 H 4.052635 3.300425 3.916868 11.098437 2.193348 35 H 2.786657 5.283341 7.156339 9.301413 2.825799 36 H 4.056761 5.498569 6.956668 11.050995 2.763858 37 H 3.253770 6.380980 7.967321 10.131080 3.498646 38 H 3.779298 1.924601 4.053509 9.705077 1.932044 39 H 5.262980 3.549464 4.946812 11.503300 2.706994 40 H 7.578341 6.047551 5.742883 15.050551 4.727332 41 H 7.568420 5.299460 5.827989 13.969169 4.711577 42 H 6.398458 3.226009 2.151714 12.878455 4.001164 43 H 3.357429 7.319044 8.674757 7.741887 5.824671 44 H 7.098034 2.102355 2.148975 11.892108 4.950476 45 H 4.104278 8.276890 9.910830 5.632042 7.117912 46 H 2.445613 5.775833 7.936340 5.652446 4.823287 47 H 5.841743 9.677707 11.461511 3.490390 8.904954 48 H 4.841546 7.667655 9.824573 3.492912 7.224320 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526976 0.000000 14 C 1.529572 3.900680 3.069034 0.000000 15 C 1.504463 2.902747 3.869406 2.485250 0.000000 16 C 3.157134 3.097548 1.394962 3.822170 4.485569 17 C 3.566683 3.637834 1.396221 3.624639 4.913292 18 C 3.671562 4.440578 5.902376 4.274325 2.218421 19 C 4.436255 4.400036 2.450182 4.840687 5.822996 20 C 4.740653 4.802546 2.440861 4.679564 6.165781 21 C 4.893969 2.531337 3.604587 6.108646 5.428050 22 C 3.911239 4.570741 6.186446 4.755018 2.436641 23 C 5.068375 5.084475 2.796288 5.178021 6.524043 24 C 4.936319 5.562431 7.038323 5.324967 3.581464 25 C 5.633628 3.474077 4.211855 6.558674 6.141964 26 C 6.165913 6.696776 8.332069 6.600564 4.727165 27 C 5.215393 5.817110 7.052305 5.366814 4.118165 28 C 7.356754 7.825298 9.435232 7.674189 5.974061 29 C 6.577244 7.084349 8.321730 6.637903 5.503195 30 C 7.538504 7.999483 9.435836 7.695231 6.303438 31 C 8.912711 9.321835 10.734772 9.000667 7.713839 32 H 1.094529 2.815327 2.630502 2.150944 2.107915 33 H 2.798936 1.093116 3.463062 4.145801 2.576938 34 H 2.761200 1.090013 2.831088 4.230370 3.117147 35 H 2.163891 4.179216 3.540520 1.090952 2.740783 36 H 2.170751 4.235654 2.695558 1.093017 3.440418 37 H 2.163320 4.699200 4.010187 1.093050 2.718608 38 H 3.219252 2.407962 2.730381 3.777440 3.744249 39 H 3.755425 3.871276 2.129541 3.635108 4.939411 40 H 5.147265 5.084136 3.426236 5.618085 6.463652 41 H 5.624584 5.710982 3.426277 5.385985 7.023885 42 H 5.083046 2.871312 3.912460 6.384255 5.611295 43 H 4.945783 5.447446 7.187882 5.796357 3.496764 44 H 6.481318 4.457013 5.009796 7.273816 6.979393 45 H 6.352766 6.869969 8.599350 6.909077 4.857622 46 H 4.561170 5.220385 6.206678 4.604028 3.709171 47 H 8.296815 8.726514 10.419206 8.650240 6.871337 48 H 7.040635 7.519203 8.571926 6.966133 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636819 6.811442 0.000000 19 C 1.384532 2.782557 7.995411 0.000000 20 C 2.757742 1.391041 8.146042 2.424377 0.000000 21 C 3.733863 4.287364 6.818477 4.491442 4.968114 22 C 6.653059 7.288296 1.372841 8.005424 8.554124 23 C 2.367678 2.385499 8.642311 1.386613 1.385708 24 C 7.910793 7.791061 1.469612 9.261197 9.159372 25 C 4.869840 4.320273 7.246735 5.536082 5.045472 26 C 9.122201 9.148249 2.509674 10.487157 10.513435 27 C 8.110614 7.571607 2.480084 9.410830 8.942285 28 C 10.317332 10.141875 3.778320 11.674575 11.519799 29 C 9.431053 8.739443 3.759510 10.714032 10.099494 30 C 10.461319 9.964245 4.270470 11.783201 11.337540 31 C 11.806463 11.181522 5.699102 13.113741 12.544882 32 H 2.737045 3.849656 4.306281 3.965755 4.815714 33 H 4.135067 4.487949 3.618139 5.466189 5.743635 34 H 2.891705 4.126898 4.774028 4.169121 5.121122 35 H 4.555635 3.838219 4.085091 5.574646 4.989659 36 H 3.359801 2.996225 5.340813 4.140573 3.838759 37 H 4.536619 4.625540 4.294888 5.497363 5.570178 38 H 4.016864 2.900671 4.922072 5.071808 4.220003 39 H 3.351164 1.084190 6.602267 3.866676 2.148881 40 H 2.152527 3.865917 8.647403 1.083412 3.410465 41 H 3.841755 2.165524 8.915055 3.399936 1.084103 42 H 3.662479 4.779988 7.091197 4.347864 5.340126 43 H 7.571415 8.327552 2.219110 8.913121 9.580149 44 H 5.756529 4.869197 7.952444 6.317572 5.499406 45 H 9.245038 9.539801 2.743335 10.612894 10.879477 46 H 7.347816 6.611924 2.666416 8.602705 7.970689 47 H 11.248728 11.171937 4.654450 12.614955 12.548765 48 H 9.771286 8.822291 4.627364 10.999145 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866306 0.000000 23 C 5.035135 8.843280 0.000000 24 C 7.812633 2.537656 9.795535 0.000000 25 C 2.088218 7.656727 5.589207 7.940924 0.000000 26 C 8.862087 3.026627 11.096588 1.402549 9.064162 27 C 7.970056 3.773515 9.753589 1.402124 7.743663 28 C 9.899270 4.409307 12.200114 2.423994 9.888112 29 C 9.106446 4.955318 10.987190 2.424555 8.688407 30 C 10.014541 5.216014 12.155827 2.801069 9.721174 31 C 11.240981 6.621019 13.425774 4.229720 10.797707 32 H 4.930334 4.212155 4.836395 5.685533 6.023369 33 H 3.204252 3.815503 6.126468 4.642594 3.869750 34 H 2.645209 4.589930 5.111004 6.037848 4.133856 35 H 6.389554 4.861593 5.729250 4.885469 6.511153 36 H 6.128683 5.779453 4.317224 6.388283 6.558663 37 H 6.990760 4.636514 5.931942 5.352060 7.578438 38 H 3.677790 5.656171 5.121139 5.612085 3.142320 39 H 4.678466 7.270180 3.372959 7.412495 4.269631 40 H 5.000007 8.506753 2.161902 9.977039 6.282066 41 H 5.756090 9.426849 2.144175 9.832068 5.514603 42 H 1.081217 6.932704 5.129963 8.201014 3.147972 43 H 7.601864 1.080651 9.814560 2.947164 8.461423 44 H 3.133818 8.477092 6.176581 8.506016 1.081398 45 H 9.018565 2.730280 11.340668 2.164135 9.447478 46 H 7.359559 4.036570 8.847536 2.145798 7.026397 47 H 10.755690 5.070229 13.190916 3.407444 10.804840 48 H 9.429925 5.897183 11.140165 3.408206 8.784980 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805281 6.136972 8.072392 7.515534 8.387997 33 H 5.722945 4.950848 6.823899 6.188514 7.029208 34 H 7.064671 6.497671 8.284357 7.805117 8.616443 35 H 6.221850 4.672712 7.160945 5.858568 7.009867 36 H 7.681651 6.353305 8.739110 7.592331 8.704897 37 H 6.510074 5.542193 7.606060 6.792235 7.733785 38 H 6.935845 5.266403 7.790148 6.342341 7.536007 39 H 8.799251 7.013720 9.684917 8.089070 9.373519 40 H 11.144172 10.235094 12.380542 11.565721 12.578961 41 H 11.211418 9.484448 12.144852 10.563681 11.854762 42 H 9.182091 8.519614 10.299822 9.712065 10.545829 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628431 8.158715 10.340726 8.982032 10.047953 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147897 3.397577 47 H 2.146848 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788059 0.000000 33 H 8.346432 3.260668 0.000000 34 H 9.978047 2.602806 1.779958 0.000000 35 H 8.251274 3.058822 4.252099 4.736958 0.000000 36 H 9.983316 2.498968 4.712826 4.525500 1.776459 37 H 9.042215 2.476298 4.854046 4.871674 1.774445 38 H 8.703324 4.031755 2.589338 3.459933 3.477959 39 H 10.522059 4.307716 4.524264 4.585404 3.528880 40 H 13.936248 4.492651 6.144198 4.648945 6.447003 41 H 12.999060 5.794655 6.597304 6.122062 5.549854 42 H 11.818633 4.889810 3.589294 2.545014 6.822240 43 H 6.631449 5.145560 4.654413 5.370157 5.918734 44 H 11.027574 6.955230 4.763436 5.186011 7.107041 45 H 4.580329 6.837414 5.915391 7.075632 6.690368 46 H 4.597039 5.568320 4.474180 5.998508 3.809780 47 H 2.673507 8.950712 7.707078 9.120032 8.182319 48 H 2.674384 8.044797 6.686957 8.335479 6.072981 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978494 4.812846 0.000000 39 H 3.147039 4.691979 2.415594 0.000000 40 H 4.946963 6.145449 6.049633 4.949997 0.000000 41 H 4.506561 6.274903 4.770415 2.500501 4.298465 42 H 6.392550 7.163960 4.507658 5.346142 4.635697 43 H 6.816065 5.598809 6.649586 8.330716 9.346414 44 H 7.242006 8.324909 3.666386 4.653259 7.098183 45 H 7.995433 6.727340 7.455626 9.302940 11.180896 46 H 5.518205 4.924265 4.365631 5.997831 9.479384 47 H 9.726740 8.522593 8.816994 10.741578 13.282979 48 H 7.835643 7.201706 6.436547 8.065922 11.908704 41 42 43 44 45 41 H 0.000000 42 H 6.217563 0.000000 43 H 10.472033 7.596024 0.000000 44 H 5.778481 4.165007 9.283915 0.000000 45 H 11.649243 9.215875 2.257414 10.094330 0.000000 46 H 8.466186 7.972985 4.789490 7.416427 4.295726 47 H 13.195597 11.108958 4.704661 11.264497 2.453957 48 H 10.508282 10.124830 6.341299 8.959857 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481504 4.303773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758285 0.0625722 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5489734364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 0.000002 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2525 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000542 -0.000002537 -0.000001726 2 9 0.000000299 -0.000001935 -0.000000183 3 9 -0.000000382 0.000001077 0.000000217 4 8 -0.000000156 0.000001181 0.000000456 5 7 0.000000034 -0.000000610 0.000002391 6 7 -0.000000095 -0.000000322 -0.000001024 7 7 -0.000000408 0.000000467 0.000003394 8 7 -0.000000101 -0.000000880 0.000004308 9 7 -0.000000594 0.000001812 -0.000000520 10 6 -0.000000096 -0.000000028 0.000000492 11 6 0.000000254 -0.000000378 -0.000001371 12 6 0.000000253 -0.000001223 0.000001022 13 6 0.000000019 0.000000305 0.000000069 14 6 -0.000000165 0.000000934 -0.000002186 15 6 0.000000254 -0.000000678 -0.000001437 16 6 0.000000293 -0.000000532 -0.000000029 17 6 -0.000000351 0.000001634 0.000000412 18 6 0.000000542 -0.000000933 -0.000001248 19 6 -0.000000404 -0.000000452 -0.000000364 20 6 -0.000000421 0.000001863 0.000000505 21 6 0.000000244 -0.000001700 0.000003196 22 6 0.000000370 -0.000002176 -0.000001759 23 6 0.000000205 0.000000890 0.000000679 24 6 0.000000062 -0.000000396 -0.000001183 25 6 0.000000108 0.000000131 0.000004063 26 6 0.000000225 -0.000000951 -0.000001586 27 6 -0.000000146 0.000000931 -0.000000713 28 6 -0.000000111 -0.000000524 -0.000001245 29 6 -0.000000345 0.000001520 -0.000000630 30 6 -0.000000175 0.000000823 -0.000000872 31 6 0.000000190 0.000001636 -0.000000910 32 1 0.000000395 -0.000001141 -0.000001550 33 1 0.000000184 -0.000001164 0.000001167 34 1 0.000000319 -0.000001954 0.000000846 35 1 -0.000000251 0.000001612 -0.000001972 36 1 -0.000000181 0.000001221 -0.000002229 37 1 0.000000040 0.000000528 -0.000003309 38 1 -0.000000322 0.000001310 0.000001487 39 1 -0.000000490 0.000002380 0.000000657 40 1 0.000000346 -0.000001184 -0.000000120 41 1 -0.000000538 0.000002854 0.000000756 42 1 0.000000284 -0.000002345 0.000003034 43 1 0.000000669 -0.000003058 -0.000001814 44 1 -0.000000471 0.000001055 0.000005039 45 1 0.000000500 -0.000002090 -0.000001693 46 1 -0.000000224 0.000001510 -0.000000695 47 1 0.000000289 -0.000001042 -0.000001412 48 1 -0.000000492 0.000002560 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005039 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000080 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -3.18D-11 DEPred=-4.25D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00133 0.00284 0.00361 0.00577 Eigenvalues --- 0.00638 0.00984 0.01273 0.01501 0.01540 Eigenvalues --- 0.01823 0.01924 0.01998 0.02069 0.02087 Eigenvalues --- 0.02136 0.02147 0.02164 0.02178 0.02192 Eigenvalues --- 0.02198 0.02211 0.02214 0.02236 0.02242 Eigenvalues --- 0.02254 0.02271 0.02279 0.02307 0.02479 Eigenvalues --- 0.02520 0.02658 0.02894 0.03188 0.03903 Eigenvalues --- 0.04940 0.04968 0.05530 0.05627 0.05698 Eigenvalues --- 0.05819 0.05856 0.06550 0.06678 0.06810 Eigenvalues --- 0.07546 0.08154 0.08558 0.09347 0.12657 Eigenvalues --- 0.14601 0.15252 0.15669 0.15968 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16060 0.16083 0.16180 0.16951 0.17324 Eigenvalues --- 0.17728 0.18943 0.20263 0.21994 0.22268 Eigenvalues --- 0.22790 0.22951 0.23393 0.23988 0.24202 Eigenvalues --- 0.24355 0.24711 0.24909 0.24996 0.25064 Eigenvalues --- 0.25115 0.25724 0.25888 0.26564 0.27403 Eigenvalues --- 0.28540 0.28736 0.29622 0.30592 0.31478 Eigenvalues --- 0.32429 0.33072 0.33976 0.34452 0.34503 Eigenvalues --- 0.34517 0.34663 0.34809 0.35130 0.35354 Eigenvalues --- 0.35413 0.35421 0.35479 0.35530 0.35564 Eigenvalues --- 0.35596 0.35640 0.35752 0.35974 0.36037 Eigenvalues --- 0.36399 0.41376 0.42083 0.42532 0.42820 Eigenvalues --- 0.43149 0.44589 0.45211 0.45809 0.46311 Eigenvalues --- 0.46747 0.46942 0.47617 0.47683 0.47904 Eigenvalues --- 0.48813 0.48978 0.49353 0.50434 0.52736 Eigenvalues --- 0.53512 0.54435 0.56552 0.57171 0.61450 Eigenvalues --- 0.64483 0.66709 1.27060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.17578697D-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: 0.49260 0.50740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45249 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 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1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 -0.00000 0.00000 -0.00000 1.89677 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 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1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 -0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D4 3.13353 0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 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3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D30 -0.91712 -0.00000 -0.00001 0.00000 -0.00001 -0.91713 D31 1.24914 -0.00000 -0.00001 0.00001 -0.00001 1.24914 D32 -2.98515 -0.00000 -0.00001 0.00000 -0.00001 -2.98515 D33 -2.98771 -0.00000 -0.00001 0.00000 -0.00001 -2.98772 D34 -0.82145 -0.00000 -0.00001 0.00001 -0.00000 -0.82145 D35 1.22745 -0.00000 -0.00001 0.00000 -0.00001 1.22744 D36 1.17940 -0.00000 -0.00001 0.00000 -0.00001 1.17940 D37 -2.93752 -0.00000 -0.00001 0.00001 -0.00001 -2.93752 D38 -0.88862 -0.00000 -0.00001 0.00000 -0.00001 -0.88863 D39 1.16920 0.00000 0.00000 -0.00000 -0.00000 1.16919 D40 -0.91525 -0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 -0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 -0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 -0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09111 -0.00000 -0.00000 -0.00000 -0.00000 -3.09112 D49 0.05565 -0.00000 -0.00000 -0.00000 -0.00000 0.05564 D50 1.13173 -0.00000 -0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 -0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 -0.00000 -0.00000 -0.00000 -0.00000 -0.98096 D53 2.16580 -0.00000 -0.00000 -0.00000 -0.00001 2.16580 D54 1.12587 0.00000 -0.00000 0.00000 -0.00000 1.12587 D55 -0.97614 0.00000 -0.00000 0.00000 -0.00000 -0.97614 D56 -3.06590 0.00000 -0.00000 0.00000 -0.00000 -3.06590 D57 -1.06800 -0.00000 -0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 -0.00000 -0.00000 -0.00000 -0.00000 3.11317 D59 1.02341 -0.00000 -0.00000 -0.00000 -0.00000 1.02341 D60 -3.11750 -0.00000 -0.00000 0.00000 -0.00000 -3.11750 D61 1.06368 -0.00000 -0.00000 0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 -0.00000 0.00000 -0.00000 -1.02609 D63 1.92644 -0.00000 -0.00002 0.00001 -0.00001 1.92643 D64 -1.24219 -0.00000 -0.00002 0.00001 -0.00001 -1.24220 D65 -2.17894 -0.00000 -0.00002 0.00001 -0.00001 -2.17895 D66 0.93562 -0.00000 -0.00002 0.00001 -0.00001 0.93561 D67 -0.11180 -0.00000 -0.00002 0.00001 -0.00001 -0.11181 D68 3.00275 -0.00000 -0.00002 0.00001 -0.00001 3.00274 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 -0.00000 0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D88 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04978 0.00000 -0.00000 -0.00003 -0.00003 -3.04981 D90 0.09236 -0.00000 -0.00000 -0.00003 -0.00003 0.09233 D91 0.09606 -0.00000 -0.00001 -0.00003 -0.00003 0.09602 D92 -3.04499 -0.00000 -0.00001 -0.00003 -0.00003 -3.04502 D93 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13682 -0.00000 -0.00000 0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 -0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13767 0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 -0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13243 -0.00000 -0.00000 0.00000 0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.797900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747950 -1.706984 2.571186 2 9 0 -3.564550 -1.105282 1.741190 3 9 0 -7.000163 -1.093490 -1.430017 4 8 0 -0.861776 0.275440 -1.258468 5 7 0 -2.122258 2.034143 0.721321 6 7 0 1.547162 -1.025384 0.236486 7 7 0 -1.818793 2.733200 -0.392236 8 7 0 -3.501076 3.733198 0.724218 9 7 0 8.640307 0.951534 -1.672275 10 6 0 -1.551563 -0.214024 -0.138240 11 6 0 -0.886406 -1.566830 0.263269 12 6 0 -1.423426 0.801857 1.019755 13 6 0 -3.028297 -0.454907 -0.473742 14 6 0 -0.802958 -2.518223 -0.931502 15 6 0 0.476639 -1.387796 0.874388 16 6 0 -3.962202 -0.885156 0.468929 17 6 0 -3.505792 -0.253436 -1.770214 18 6 0 2.647589 -0.971261 1.061106 19 6 0 -5.297952 -1.106770 0.179812 20 6 0 -4.837893 -0.462837 -2.111759 21 6 0 -3.127283 2.640830 1.370065 22 6 0 2.399817 -1.308918 2.368503 23 6 0 -5.713325 -0.886396 -1.124640 24 6 0 3.942179 -0.567595 0.494667 25 6 0 -2.675453 3.740224 -0.346862 26 6 0 5.121639 -0.596181 1.253087 27 6 0 4.007523 -0.140564 -0.839246 28 6 0 6.330145 -0.206268 0.701568 29 6 0 5.211319 0.250992 -1.402084 30 6 0 6.381947 0.221197 -0.632864 31 6 0 7.626996 0.623784 -1.206294 32 1 0 -1.531055 -2.011398 1.027979 33 1 0 -0.364631 1.030327 1.166916 34 1 0 -1.837327 0.404586 1.946571 35 1 0 -0.144515 -2.105008 -1.696932 36 1 0 -1.793013 -2.678395 -1.366040 37 1 0 -0.405668 -3.485423 -0.613001 38 1 0 -1.054400 1.230683 -1.320801 39 1 0 -2.797433 0.069811 -2.524673 40 1 0 -5.986399 -1.439233 0.947466 41 1 0 -5.196599 -0.303472 -3.122309 42 1 0 -3.541899 2.262215 2.294064 43 1 0 3.082633 -1.341205 3.205477 44 1 0 -2.695474 4.502724 -1.113423 45 1 0 5.102664 -0.932088 2.284611 46 1 0 3.095808 -0.119842 -1.425652 47 1 0 7.237106 -0.232987 1.296020 48 1 0 5.251752 0.581422 -2.434607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432673 0.000000 3 F 8.741811 4.675482 0.000000 4 O 4.602985 4.267239 6.291518 0.000000 5 N 5.065187 3.602267 6.180963 2.932817 0.000000 6 N 2.560107 5.329176 8.708538 3.119297 4.802126 7 N 5.923282 4.725793 6.524350 2.776116 1.349364 8 N 7.145704 4.944607 6.338868 4.780485 2.188135 9 N 9.346870 12.839032 15.775459 9.535088 11.078544 10 C 3.854566 2.894600 5.668279 1.403671 2.473619 11 C 2.831473 3.093498 6.361549 2.389613 3.834599 12 C 3.662799 2.956698 6.379163 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905934 14 C 3.915641 4.094639 6.378380 2.813346 5.019602 15 C 1.747746 4.142748 7.829397 3.017745 4.299693 16 C 5.223066 1.351011 3.588678 3.734103 3.459971 17 C 6.249390 3.613731 3.609994 2.744524 3.654440 18 C 2.535796 6.250692 9.964927 4.387520 5.647951 19 C 6.529308 2.332935 2.342915 4.864033 4.499289 20 C 7.394560 4.108449 2.353276 4.133118 4.651444 21 C 5.946731 3.789762 6.065048 4.199617 1.341273 22 C 1.711199 6.000721 10.140749 5.128654 5.859899 23 C 7.488696 3.588611 1.338691 4.990521 4.983260 24 C 3.976586 7.628492 11.122761 5.182873 6.602863 25 C 7.064472 5.350643 6.575798 4.015617 2.087523 26 C 4.701110 8.714775 12.425154 6.547433 7.724987 27 C 4.970869 8.057643 11.064638 4.904984 6.688716 28 C 6.075239 9.989696 13.528781 7.469773 8.744309 29 C 6.288260 9.419953 12.285304 6.074841 7.840269 30 C 6.762081 10.311570 13.470141 7.270890 8.800118 31 C 8.186765 11.701625 14.729320 8.496076 10.037568 32 H 2.769119 2.337695 6.065925 3.302333 4.099996 33 H 3.271495 3.889743 7.435385 2.588338 2.072547 34 H 3.395957 2.303298 6.348264 3.352709 2.058610 35 H 4.378556 4.951441 6.935007 2.524528 5.185748 36 H 4.785591 3.907416 5.443384 3.099018 5.164638 37 H 3.825275 4.602805 7.062310 3.843013 5.932344 38 H 5.198645 4.597104 6.384810 0.976462 2.440519 39 H 6.457129 4.490757 4.496052 2.322139 3.853692 40 H 6.932503 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448808 42 H 5.850995 3.412656 6.090084 4.873482 2.130943 43 H 2.446807 6.810642 11.100088 6.172415 6.682432 44 H 7.999624 6.352467 7.067403 4.610143 3.128699 45 H 4.432395 8.685960 12.661080 7.041738 7.965042 46 H 4.899610 7.440453 10.142812 3.980787 6.039649 47 H 6.775535 10.845960 14.521418 8.507396 9.647168 48 H 7.111892 9.899971 12.406609 6.233150 8.151460 6 7 8 9 10 6 N 0.000000 7 N 5.084476 0.000000 8 N 6.954617 2.253119 0.000000 9 N 7.606857 10.686702 12.684400 0.000000 10 C 3.225031 2.970194 4.486088 10.372367 0.000000 11 C 2.493217 4.448516 5.927838 10.042248 1.560042 12 C 3.574453 2.424895 3.605098 10.418644 1.545763 13 C 4.665265 3.410802 4.381649 11.814012 1.533405 14 C 3.019243 5.375887 7.007247 10.087775 2.549315 15 C 1.297799 4.884256 6.486089 8.865858 2.552795 16 C 5.516048 4.292820 4.648333 12.914388 2.574927 17 C 5.491365 3.696591 4.702708 12.206115 2.546351 18 C 1.376179 5.981957 7.749291 6.861572 4.432237 19 C 6.845833 5.213172 5.191380 14.210627 3.864400 20 C 6.826393 4.720845 5.237991 13.559331 3.841439 21 C 6.047856 2.196903 1.322916 12.271337 3.592780 22 C 2.313636 6.461971 7.933923 7.770537 4.805825 23 C 7.388278 5.367054 5.445453 14.481182 4.329588 24 C 2.452006 6.698554 8.599509 5.392198 5.541370 25 C 6.393887 1.322884 1.352374 11.729447 4.116154 26 C 3.740933 7.871560 9.663045 4.830547 6.827405 27 C 2.827274 6.511857 8.592410 4.832112 5.603592 28 C 4.874852 8.731670 10.591166 3.508915 7.926327 29 C 4.211899 7.523537 9.620433 3.510231 6.895659 30 C 5.068025 8.580220 10.575914 2.591130 7.960819 31 C 6.462643 9.712634 11.714492 1.162478 9.278395 32 H 3.327778 4.960949 6.080595 10.932837 2.142672 33 H 2.957465 2.728611 4.163986 9.442251 2.158853 34 H 4.052651 3.300425 3.916869 11.098469 2.193348 35 H 2.786658 5.283340 7.156334 9.301406 2.825797 36 H 4.056760 5.498574 6.956664 11.050987 2.763859 37 H 3.253761 6.380982 7.967320 10.131057 3.498646 38 H 3.779300 1.924600 4.053505 9.705092 1.932045 39 H 5.262980 3.549460 4.946798 11.503300 2.706994 40 H 7.578344 6.047556 5.742883 15.050559 4.727331 41 H 7.568419 5.299457 5.827973 13.969166 4.711577 42 H 6.398475 3.226009 2.151714 12.878504 4.001162 43 H 3.357428 7.319037 8.674759 7.741890 5.824668 44 H 7.098042 2.102355 2.148974 11.892149 4.950477 45 H 4.104280 8.276860 9.910805 5.632042 7.117904 46 H 2.445611 5.775907 7.936418 5.652445 4.823314 47 H 5.841744 9.677695 11.461507 3.490392 8.904952 48 H 4.841544 7.667727 9.824657 3.492912 7.224343 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069030 0.000000 15 C 1.504463 2.902750 3.869407 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822164 4.485571 17 C 3.566685 3.637832 1.396221 3.624639 4.913293 18 C 3.671562 4.440588 5.902378 4.274325 2.218421 19 C 4.436256 4.400036 2.450182 4.840681 5.822999 20 C 4.740655 4.802543 2.440860 4.679564 6.165782 21 C 4.893969 2.531337 3.604582 6.108643 5.428055 22 C 3.911238 4.570741 6.186446 4.755020 2.436640 23 C 5.068376 5.084473 2.796288 5.178018 6.524045 24 C 4.936319 5.562448 7.038327 5.324963 3.581464 25 C 5.633629 3.474077 4.211855 6.558673 6.141964 26 C 6.165915 6.696777 8.332068 6.600570 4.727166 27 C 5.215392 5.817150 7.052316 5.366796 4.118164 28 C 7.356755 7.825306 9.435232 7.674191 5.974062 29 C 6.577243 7.084390 8.321741 6.637885 5.503194 30 C 7.538504 7.999509 9.435842 7.695223 6.303438 31 C 8.912711 9.321863 10.734779 9.000658 7.713839 32 H 1.094529 2.815326 2.630506 2.150944 2.107914 33 H 2.798938 1.093116 3.463062 4.145804 2.576942 34 H 2.761203 1.090013 2.831087 4.230371 3.117154 35 H 2.163891 4.179218 3.540512 1.090952 2.740786 36 H 2.170751 4.235654 2.695555 1.093017 3.440418 37 H 2.163321 4.699201 4.010187 1.093050 2.718608 38 H 3.219251 2.407960 2.730383 3.777442 3.744245 39 H 3.755428 3.871273 2.129541 3.635112 4.939411 40 H 5.147265 5.084135 3.426236 5.618078 6.463655 41 H 5.624587 5.710979 3.426277 5.385985 7.023886 42 H 5.083047 2.871314 3.912454 6.384251 5.611302 43 H 4.945782 5.447446 7.187882 5.796360 3.496763 44 H 6.481319 4.457013 5.009797 7.273816 6.979393 45 H 6.352769 6.869955 8.599346 6.909094 4.857624 46 H 4.561168 5.220442 6.206695 4.603997 3.709170 47 H 8.296816 8.726513 10.419204 8.650248 6.871337 48 H 7.040633 7.519256 8.571942 6.966106 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636824 6.811442 0.000000 19 C 1.384533 2.782557 7.995416 0.000000 20 C 2.757741 1.391041 8.146043 2.424377 0.000000 21 C 3.733861 4.287353 6.818490 4.491438 4.968102 22 C 6.653062 7.288295 1.372841 8.005428 8.554124 23 C 2.367677 2.385500 8.642313 1.386613 1.385708 24 C 7.910799 7.791062 1.469612 9.261202 9.159372 25 C 4.869843 4.320267 7.246741 5.536085 5.045466 26 C 9.122203 9.148245 2.509674 10.487159 10.513432 27 C 8.110626 7.571614 2.480084 9.410839 8.942288 28 C 10.317336 10.141873 3.778319 11.674578 11.519796 29 C 9.431066 8.739450 3.759510 10.714042 10.099497 30 C 10.461327 9.964247 4.270470 11.783208 11.337541 31 C 11.806472 11.181524 5.699102 13.113749 12.544882 32 H 2.737049 3.849663 4.306280 3.965761 4.815722 33 H 4.135067 4.487948 3.618152 5.466189 5.743633 34 H 2.891705 4.126895 4.774043 4.169120 5.121119 35 H 4.555625 3.838212 4.085095 5.574636 4.989649 36 H 3.359791 2.996230 5.340814 4.140563 3.838761 37 H 4.536617 4.625543 4.294883 5.497362 5.570181 38 H 4.016866 2.900672 4.922069 5.071810 4.220005 39 H 3.351164 1.084190 6.602266 3.866676 2.148881 40 H 2.152527 3.865917 8.647408 1.083412 3.410465 41 H 3.841755 2.165524 8.915054 3.399936 1.084103 42 H 3.662474 4.779975 7.091215 4.347855 5.340111 43 H 7.571419 8.327550 2.219110 8.913127 9.580150 44 H 5.756534 4.869193 7.952448 6.317576 5.499402 45 H 9.245037 9.539795 2.743336 10.612894 10.879473 46 H 7.347833 6.611935 2.666417 8.602718 7.970696 47 H 11.248729 11.171932 4.654449 12.614956 12.548760 48 H 9.771301 8.822300 4.627364 10.999157 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866311 0.000000 23 C 5.035126 8.843283 0.000000 24 C 7.812656 2.537657 9.795537 0.000000 25 C 2.088218 7.656723 5.589205 7.940940 0.000000 26 C 8.862090 3.026626 11.096588 1.402549 9.064154 27 C 7.970110 3.773517 9.753594 1.402124 7.743715 28 C 9.899283 4.409307 12.200114 2.423994 9.888114 29 C 9.106504 4.955319 10.987195 2.424555 8.688464 30 C 10.014579 5.216015 12.155830 2.801069 9.721205 31 C 11.241024 6.621021 13.425777 4.229720 10.797744 32 H 4.930334 4.212153 4.836402 5.685532 6.023370 33 H 3.204253 3.815501 6.126466 4.642615 3.869750 34 H 2.645209 4.589936 5.111001 6.037868 4.133856 35 H 6.389550 4.861599 5.729239 4.885469 6.511149 36 H 6.128678 5.779455 4.317219 6.388281 6.558665 37 H 6.990759 4.636517 5.931942 5.352048 7.578438 38 H 3.677787 5.656161 5.121140 5.612088 3.142318 39 H 4.678454 7.270177 3.372959 7.412494 4.269622 40 H 5.000005 8.506758 2.161903 9.977045 6.282071 41 H 5.756075 9.426849 2.144175 9.832067 5.514594 42 H 1.081217 6.932714 5.129949 8.201041 3.147972 43 H 7.601868 1.080651 9.814563 2.947165 8.461418 44 H 3.133819 8.477086 6.176581 8.506029 1.081399 45 H 9.018546 2.730279 11.340666 2.164135 9.447447 46 H 7.359634 4.036573 8.847544 2.145799 7.026475 47 H 10.755690 5.070228 13.190914 3.407444 10.804828 48 H 9.430001 5.897185 11.140172 3.408206 8.785061 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136969 8.072391 7.515531 8.387996 33 H 5.722946 4.950898 6.823909 6.188565 7.029239 34 H 7.064678 6.497710 8.284369 7.805158 8.616471 35 H 6.221861 4.672695 7.160952 5.858551 7.009862 36 H 7.681657 6.353291 8.739114 7.592316 8.704892 37 H 6.510079 5.542159 7.606059 6.792201 7.733766 38 H 6.935834 5.266429 7.790142 6.342368 7.536018 39 H 8.799245 7.013725 9.684912 8.089075 9.373519 40 H 11.144176 10.235104 12.380546 11.565730 12.578968 41 H 11.211414 9.484449 12.144847 10.563681 11.854760 42 H 9.182100 8.519669 10.299840 9.712124 10.545870 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628420 8.158766 10.340725 8.982089 10.047984 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346466 3.260666 0.000000 34 H 9.978077 2.602806 1.779958 0.000000 35 H 8.251267 3.058822 4.252105 4.736960 0.000000 36 H 9.983310 2.498966 4.712829 4.525497 1.776459 37 H 9.042194 2.476299 4.854048 4.871676 1.774445 38 H 8.703338 4.031756 2.589336 3.459932 3.477958 39 H 10.522059 4.307724 4.524262 4.585401 3.528876 40 H 13.936256 4.492655 6.144197 4.648943 6.446992 41 H 12.999058 5.794663 6.597301 6.122058 5.549845 42 H 11.818680 4.889810 3.589296 2.545015 6.822236 43 H 6.631451 5.145559 4.654410 5.370162 5.918741 44 H 11.027611 6.955233 4.763435 5.186011 7.107038 45 H 4.580329 6.837416 5.915372 7.075623 6.690390 46 H 4.597039 5.568316 4.474252 5.998561 3.809746 47 H 2.673508 8.950711 7.707077 9.120036 8.182332 48 H 2.674384 8.044793 6.687020 8.335529 6.072954 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978502 4.812846 0.000000 39 H 3.147050 4.691984 2.415594 0.000000 40 H 4.946950 6.145446 6.049636 4.949997 0.000000 41 H 4.506566 6.274907 4.770416 2.500501 4.298466 42 H 6.392542 7.163960 4.507656 5.346129 4.635690 43 H 6.816067 5.598811 6.649575 8.330712 9.346420 44 H 7.242010 8.324910 3.666386 4.653251 7.098189 45 H 7.995449 6.727362 7.455603 9.302932 11.180897 46 H 5.518180 4.924213 4.365678 5.997842 9.479397 47 H 9.726748 8.522599 8.816981 10.741571 13.282981 48 H 7.835621 7.201658 6.436588 8.065931 11.908715 41 42 43 44 45 41 H 0.000000 42 H 6.217546 0.000000 43 H 10.472032 7.596035 0.000000 44 H 5.778474 4.165007 9.283907 0.000000 45 H 11.649239 9.215863 2.257409 10.094295 0.000000 46 H 8.466190 7.973057 4.789495 7.416506 4.295727 47 H 13.195591 11.108964 4.704659 11.264481 2.453956 48 H 10.508283 10.124905 6.341303 8.959942 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625720 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5484224389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3387 3171. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000516 -0.000002548 -0.000001629 2 9 0.000000324 -0.000001863 -0.000000394 3 9 -0.000000249 0.000001101 0.000000291 4 8 -0.000000135 0.000001163 0.000000505 5 7 0.000000172 -0.000000882 0.000002489 6 7 0.000000034 -0.000000252 -0.000001132 7 7 -0.000000147 0.000000342 0.000003087 8 7 0.000000055 -0.000000918 0.000004331 9 7 -0.000000431 0.000001903 -0.000000560 10 6 -0.000000065 0.000000089 0.000000151 11 6 0.000000152 -0.000000433 -0.000001279 12 6 0.000000164 -0.000001133 0.000001171 13 6 -0.000000077 0.000000320 0.000000232 14 6 -0.000000098 0.000000893 -0.000002231 15 6 0.000000303 -0.000000730 -0.000001472 16 6 0.000000200 -0.000000620 0.000000078 17 6 -0.000000360 0.000001587 0.000000432 18 6 0.000000237 -0.000000958 -0.000001413 19 6 0.000000053 -0.000000418 -0.000000004 20 6 -0.000000320 0.000001891 0.000000500 21 6 0.000000025 -0.000001335 0.000003167 22 6 0.000000491 -0.000002204 -0.000001690 23 6 -0.000000188 0.000000877 0.000000307 24 6 0.000000075 -0.000000364 -0.000001181 25 6 -0.000000322 0.000000250 0.000004384 26 6 0.000000225 -0.000001055 -0.000001440 27 6 -0.000000157 0.000000964 -0.000000816 28 6 0.000000117 -0.000000547 -0.000001129 29 6 -0.000000459 0.000001562 -0.000000710 30 6 -0.000000255 0.000000814 -0.000000848 31 6 0.000000105 0.000001573 -0.000000893 32 1 0.000000273 -0.000001075 -0.000001593 33 1 0.000000203 -0.000001179 0.000001155 34 1 0.000000332 -0.000001973 0.000000832 35 1 -0.000000236 0.000001635 -0.000001959 36 1 -0.000000149 0.000001253 -0.000002198 37 1 0.000000016 0.000000565 -0.000003257 38 1 -0.000000352 0.000001236 0.000001483 39 1 -0.000000468 0.000002348 0.000000669 40 1 0.000000233 -0.000001179 -0.000000179 41 1 -0.000000573 0.000002837 0.000000752 42 1 0.000000361 -0.000002402 0.000002982 43 1 0.000000663 -0.000003064 -0.000001791 44 1 -0.000000377 0.000000939 0.000005028 45 1 0.000000485 -0.000002090 -0.000001786 46 1 -0.000000231 0.000001522 -0.000000606 47 1 0.000000299 -0.000001041 -0.000001480 48 1 -0.000000467 0.000002599 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005028 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000046 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= 4.41D-11 DEPred=-2.80D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00091 0.00252 0.00306 0.00366 0.00529 Eigenvalues --- 0.00565 0.00980 0.01222 0.01484 0.01558 Eigenvalues --- 0.01822 0.01923 0.01964 0.02069 0.02081 Eigenvalues --- 0.02135 0.02144 0.02158 0.02175 0.02192 Eigenvalues --- 0.02197 0.02207 0.02212 0.02232 0.02242 Eigenvalues --- 0.02254 0.02269 0.02278 0.02307 0.02469 Eigenvalues --- 0.02519 0.02596 0.02895 0.03226 0.03875 Eigenvalues --- 0.04776 0.04957 0.05510 0.05617 0.05695 Eigenvalues --- 0.05810 0.05853 0.06503 0.06672 0.06787 Eigenvalues --- 0.07447 0.08089 0.08541 0.09322 0.12145 Eigenvalues --- 0.14085 0.14705 0.15685 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16013 Eigenvalues --- 0.16049 0.16072 0.16132 0.16881 0.17391 Eigenvalues --- 0.17672 0.18869 0.20058 0.21999 0.22283 Eigenvalues --- 0.22752 0.22959 0.23382 0.23841 0.24171 Eigenvalues --- 0.24354 0.24713 0.24858 0.24969 0.25016 Eigenvalues --- 0.25090 0.25691 0.25883 0.26579 0.27417 Eigenvalues --- 0.28465 0.28656 0.29611 0.30323 0.31421 Eigenvalues --- 0.32399 0.33001 0.34004 0.34445 0.34486 Eigenvalues --- 0.34530 0.34673 0.34817 0.35091 0.35181 Eigenvalues --- 0.35401 0.35417 0.35457 0.35509 0.35548 Eigenvalues --- 0.35593 0.35639 0.35761 0.35937 0.36027 Eigenvalues --- 0.36464 0.41235 0.42003 0.42425 0.42634 Eigenvalues --- 0.42956 0.44715 0.45168 0.45829 0.46296 Eigenvalues --- 0.46741 0.47021 0.47588 0.47689 0.47772 Eigenvalues --- 0.48830 0.48977 0.49348 0.50354 0.52680 Eigenvalues --- 0.53564 0.54279 0.56186 0.57155 0.61447 Eigenvalues --- 0.64332 0.66971 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.28457964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37059 0.62941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 -0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 -0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 0.00000 -0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 -0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 0.00000 -0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 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0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 0.00000 -0.00000 0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.653635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747957 -1.706909 2.571212 2 9 0 -3.564567 -1.105299 1.741178 3 9 0 -7.000138 -1.093528 -1.430076 4 8 0 -0.861769 0.275473 -1.258435 5 7 0 -2.122300 2.034149 0.721345 6 7 0 1.547172 -1.025370 0.236494 7 7 0 -1.818825 2.733220 -0.392202 8 7 0 -3.501149 3.733179 0.724225 9 7 0 8.640332 0.951437 -1.672323 10 6 0 -1.551565 -0.214005 -0.138219 11 6 0 -0.886397 -1.566806 0.263290 12 6 0 -1.423455 0.801872 1.019782 13 6 0 -3.028292 -0.454904 -0.473742 14 6 0 -0.802943 -2.518198 -0.931482 15 6 0 0.476647 -1.387760 0.874406 16 6 0 -3.962204 -0.885169 0.468913 17 6 0 -3.505772 -0.253428 -1.770220 18 6 0 2.647600 -0.971234 1.061112 19 6 0 -5.297949 -1.106798 0.179778 20 6 0 -4.837866 -0.462843 -2.111783 21 6 0 -3.127350 2.640814 1.370072 22 6 0 2.399826 -1.308856 2.368518 23 6 0 -5.713306 -0.886420 -1.124679 24 6 0 3.942192 -0.567592 0.494662 25 6 0 -2.675504 3.740228 -0.346839 26 6 0 5.121660 -0.596214 1.253068 27 6 0 4.007530 -0.140551 -0.839249 28 6 0 6.330169 -0.206325 0.701538 29 6 0 5.211329 0.250981 -1.402097 30 6 0 6.381966 0.221151 -0.632891 31 6 0 7.627019 0.623711 -1.206333 32 1 0 -1.531041 -2.011380 1.028000 33 1 0 -0.364665 1.030355 1.166957 34 1 0 -1.837364 0.404592 1.946592 35 1 0 -0.144510 -2.104975 -1.696916 36 1 0 -1.792998 -2.678384 -1.366014 37 1 0 -0.405638 -3.485393 -0.612983 38 1 0 -1.054405 1.230713 -1.320766 39 1 0 -2.797408 0.069832 -2.524667 40 1 0 -5.986400 -1.439274 0.947421 41 1 0 -5.196561 -0.303475 -3.122337 42 1 0 -3.541979 2.262186 2.294060 43 1 0 3.082643 -1.341125 3.205492 44 1 0 -2.695524 4.502733 -1.113394 45 1 0 5.102689 -0.932135 2.284588 46 1 0 3.095810 -0.119803 -1.425645 47 1 0 7.237137 -0.233075 1.295979 48 1 0 5.251759 0.581419 -2.434618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432692 0.000000 3 F 8.741826 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065165 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708536 3.119295 4.802162 7 N 5.923253 4.725796 6.524353 2.776119 1.349364 8 N 7.145686 4.944602 6.338851 4.780482 2.188135 9 N 9.346870 12.839070 15.775451 9.535101 11.078636 10 C 3.854554 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093499 6.361549 2.389612 3.834600 12 C 3.662779 2.956700 6.379163 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905932 14 C 3.915654 4.094626 6.378362 2.813353 5.019602 15 C 1.747746 4.142763 7.829400 3.017733 4.299700 16 C 5.223078 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613732 3.609994 2.744524 3.654436 18 C 2.535796 6.250719 9.964929 4.387510 5.647984 19 C 6.529324 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353275 4.133118 4.651439 21 C 5.946717 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000748 10.140760 5.128634 5.859906 23 C 7.488708 3.588611 1.338692 4.990521 4.983257 24 C 3.976586 7.628523 11.122760 5.182870 6.602916 25 C 7.064446 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714813 12.425158 6.547435 7.725057 27 C 4.970869 8.057667 11.064628 4.904984 6.688766 28 C 6.075238 9.989735 13.528783 7.469779 8.744390 29 C 6.288259 9.419980 12.285292 6.074846 7.840332 30 C 6.762081 10.311604 13.470136 7.270897 8.800196 31 C 8.186765 11.701662 14.729314 8.496087 10.037654 32 H 2.769122 2.337699 6.065939 3.302334 4.099992 33 H 3.271464 3.889746 7.435385 2.588337 2.072547 34 H 3.395949 2.303302 6.348266 3.352709 2.058610 35 H 4.378570 4.951427 6.934973 2.524531 5.185749 36 H 4.785600 3.907390 5.443361 3.099037 5.164638 37 H 3.825296 4.602799 7.062300 3.843016 5.932344 38 H 5.198618 4.597105 6.384809 0.976462 2.440518 39 H 6.457121 4.490758 4.496051 2.322139 3.853688 40 H 6.932524 2.570382 2.607622 5.836780 5.200678 41 H 8.350055 5.192312 2.596309 4.753918 5.448803 42 H 5.850989 3.412645 6.090062 4.873477 2.130944 43 H 2.446808 6.810671 11.100102 6.172392 6.682432 44 H 7.999596 6.352468 7.067399 4.610144 3.128699 45 H 4.432394 8.686001 12.661089 7.041739 7.965114 46 H 4.899610 7.440470 10.142796 3.980783 6.039681 47 H 6.775534 10.846003 14.521423 8.507404 9.647257 48 H 7.111892 9.899995 12.406592 6.233156 8.151520 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686788 12.684523 0.000000 10 C 3.225042 2.970197 4.486084 10.372392 0.000000 11 C 2.493216 4.448518 5.927836 10.042247 1.560042 12 C 3.574489 2.424896 3.605098 10.418715 1.545763 13 C 4.665269 3.410805 4.381638 11.814025 1.533405 14 C 3.019229 5.375893 7.007239 10.087748 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516058 4.292823 4.648322 12.914409 2.574927 17 C 5.491360 3.696592 4.702692 12.206111 2.546351 18 C 1.376179 5.981977 7.749330 6.861572 4.432244 19 C 6.845840 5.213175 5.191367 14.210640 3.864400 20 C 6.826387 4.720846 5.237973 13.559320 3.841438 21 C 6.047897 2.196903 1.322915 12.271451 3.592775 22 C 2.313636 6.461963 7.933936 7.770537 4.805822 23 C 7.388277 5.367057 5.445436 14.481180 4.329588 24 C 2.452006 6.698596 8.599573 5.392198 5.541383 25 C 6.393918 1.322884 1.352374 11.729554 4.116153 26 C 3.740931 7.871618 9.663134 4.830547 6.827423 27 C 2.827276 6.511898 8.592468 4.832112 5.603605 28 C 4.874850 8.731740 10.591272 3.508915 7.926348 29 C 4.211900 7.523594 9.620511 3.510231 6.895676 30 C 5.068025 8.580290 10.576014 2.591131 7.960840 31 C 6.462643 9.712713 11.714605 1.162478 9.278418 32 H 3.327776 4.960950 6.080590 10.932834 2.142673 33 H 2.957514 2.728608 4.163989 9.442337 2.158854 34 H 4.052691 3.300425 3.916868 11.098545 2.193349 35 H 2.786649 5.283345 7.156325 9.301383 2.825793 36 H 4.056751 5.498585 6.956653 11.050965 2.763862 37 H 3.253735 6.380986 7.967314 10.131004 3.498647 38 H 3.779308 1.924603 4.053503 9.705128 1.932045 39 H 5.262970 3.549460 4.946783 11.503287 2.706995 40 H 7.578353 6.047560 5.742871 15.050577 4.727331 41 H 7.568408 5.299458 5.827953 13.969143 4.711577 42 H 6.398519 3.226009 2.151713 12.878624 4.001155 43 H 3.357428 7.319021 8.674767 7.741888 5.824663 44 H 7.098069 2.102355 2.148974 11.892256 4.950478 45 H 4.104276 8.276918 9.910899 5.632043 7.117922 46 H 2.445616 5.775931 7.936453 5.652445 4.823322 47 H 5.841741 9.677773 11.461626 3.490393 8.904975 48 H 4.841547 7.667781 9.824729 3.492912 7.224360 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822149 4.485579 17 C 3.566686 3.637830 1.396221 3.624631 4.913290 18 C 3.671561 4.440620 5.902383 4.274316 2.218421 19 C 4.436257 4.400037 2.450183 4.840664 5.823006 20 C 4.740656 4.802542 2.440860 4.679551 6.165780 21 C 4.893967 2.531337 3.604571 6.108635 5.428065 22 C 3.911239 4.570749 6.186449 4.755022 2.436641 23 C 5.068377 5.084473 2.796288 5.178001 6.524048 24 C 4.936317 5.562495 7.038334 5.324946 3.581464 25 C 5.633629 3.474077 4.211851 6.558673 6.141967 26 C 6.165911 6.696835 8.332081 6.600546 4.727164 27 C 5.215393 5.817195 7.052320 5.366784 4.118165 28 C 7.356752 7.825371 9.435246 7.674164 5.974060 29 C 6.577243 7.084444 8.321747 6.637869 5.503195 30 C 7.538503 7.999572 9.435853 7.695200 6.303438 31 C 8.912710 9.321932 10.734792 9.000633 7.713839 32 H 1.094529 2.815320 2.630516 2.150944 2.107914 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761205 1.090013 2.831088 4.230370 3.117171 35 H 2.163892 4.179223 3.540493 1.090952 2.740790 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163321 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730382 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635111 4.939404 40 H 5.147265 5.084136 3.426236 5.618058 6.463665 41 H 5.624588 5.710977 3.426277 5.385975 7.023881 42 H 5.083043 2.871314 3.912439 6.384239 5.611317 43 H 4.945783 5.447448 7.187885 5.796364 3.496764 44 H 6.481320 4.457014 5.009796 7.273818 6.979393 45 H 6.352763 6.870013 8.599360 6.909066 4.857620 46 H 4.561172 5.220474 6.206693 4.603995 3.709173 47 H 8.296812 8.726583 10.419220 8.650217 6.871335 48 H 7.040634 7.519306 8.571945 6.966094 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811437 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733849 4.287339 6.818533 4.491425 4.968085 22 C 6.653078 7.288290 1.372840 8.005445 8.554124 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910815 7.791056 1.469612 9.261214 9.159364 25 C 4.869840 4.320260 7.246767 5.536081 5.045458 26 C 9.122225 9.148244 2.509673 10.487178 10.513429 27 C 8.110636 7.571603 2.480084 9.410844 8.942274 28 C 10.317359 10.141871 3.778319 11.674597 11.519791 29 C 9.431078 8.739440 3.759510 10.714048 10.099482 30 C 10.461346 9.964241 4.270470 11.783220 11.337531 31 C 11.806493 11.181520 5.699102 13.113762 12.544872 32 H 2.737058 3.849675 4.306279 3.965772 4.815735 33 H 4.135068 4.487947 3.618191 5.466190 5.743632 34 H 2.891706 4.126895 4.774083 4.169122 5.121120 35 H 4.555604 3.838187 4.085091 5.574609 4.989619 36 H 3.359767 2.996229 5.340807 4.140535 3.838752 37 H 4.536610 4.625541 4.294863 5.497353 5.570176 38 H 4.016866 2.900670 4.922068 5.071810 4.220003 39 H 3.351164 1.084190 6.602253 3.866676 2.148880 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662457 4.779957 7.091266 4.347835 5.340090 43 H 7.571436 8.327546 2.219110 8.913147 9.580150 44 H 5.756533 4.869189 7.952469 6.317574 5.499397 45 H 9.245062 9.539796 2.743334 10.612917 10.879474 46 H 7.347837 6.611919 2.666418 8.602716 7.970676 47 H 11.248756 11.171933 4.654448 12.614978 12.548758 48 H 9.771310 8.822287 4.627364 10.999158 10.148657 21 22 23 24 25 21 C 0.000000 22 C 6.866329 0.000000 23 C 5.035110 8.843291 0.000000 24 C 7.812722 2.537656 9.795538 0.000000 25 C 2.088218 7.656722 5.589199 7.940991 0.000000 26 C 8.862179 3.026627 11.096594 1.402549 9.064227 27 C 7.970170 3.773515 9.753587 1.402124 7.743763 28 C 9.899384 4.409307 12.200119 2.423994 9.888201 29 C 9.106580 4.955318 10.987188 2.424555 8.688530 30 C 10.014675 5.216015 12.155829 2.801069 9.721291 31 C 11.241131 6.621021 13.425775 4.229721 10.797842 32 H 4.930327 4.212154 4.836415 5.685530 6.023369 33 H 3.204256 3.815504 6.126466 4.642675 3.869750 34 H 2.645209 4.589957 5.111002 6.037922 4.133856 35 H 6.389543 4.861605 5.729208 4.885457 6.511147 36 H 6.128665 5.779456 4.317198 6.388268 6.558667 37 H 6.990754 4.636517 5.931934 5.352015 7.578438 38 H 3.677784 5.656142 5.121139 5.612099 3.142318 39 H 4.678440 7.270164 3.372959 7.412480 4.269614 40 H 4.999992 8.506781 2.161903 9.977061 6.282068 41 H 5.756058 9.426843 2.144175 9.832051 5.514585 42 H 1.081217 6.932743 5.129927 8.201114 3.147972 43 H 7.601883 1.080651 9.814574 2.947164 8.461410 44 H 3.133818 8.477080 6.176578 8.506075 1.081398 45 H 9.018639 2.730280 11.340677 2.164135 9.447522 46 H 7.359671 4.036572 8.847532 2.145799 7.026502 47 H 10.755803 5.070228 13.190922 3.407444 10.804926 48 H 9.430071 5.897183 11.140160 3.408207 8.785124 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805276 6.136969 8.072386 7.515531 8.387993 33 H 5.723016 4.950957 6.823987 6.188633 7.029317 34 H 7.064744 6.497759 8.284441 7.805215 8.616539 35 H 6.221842 4.672686 7.160930 5.858538 7.009843 36 H 7.681635 6.353284 8.739090 7.592305 8.704873 37 H 6.510032 5.542131 7.606007 6.792165 7.733720 38 H 6.935853 5.266442 7.790168 6.342390 7.536046 39 H 8.799235 7.013707 9.684902 8.089057 9.373506 40 H 11.144199 10.235112 12.380569 11.565740 12.578985 41 H 11.211403 9.484426 12.144833 10.563656 11.854740 42 H 9.182198 8.519733 10.299950 9.712205 10.545972 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628487 8.158810 10.340810 8.982153 10.048067 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346549 3.260659 0.000000 34 H 9.978150 2.602800 1.779958 0.000000 35 H 8.251246 3.058822 4.252121 4.736964 0.000000 36 H 9.983289 2.498964 4.712837 4.525491 1.776459 37 H 9.042144 2.476302 4.854055 4.871678 1.774444 38 H 8.703371 4.031756 2.589335 3.459932 3.477961 39 H 10.522046 4.307735 4.524261 4.585402 3.528856 40 H 13.936274 4.492663 6.144198 4.648945 6.446965 41 H 12.999036 5.794676 6.597300 6.122059 5.549815 42 H 11.818793 4.889800 3.589302 2.545015 6.822226 43 H 6.631450 5.145561 4.654404 5.370179 5.918749 44 H 11.027708 6.955233 4.763435 5.186011 7.107037 45 H 4.580330 6.837408 5.915440 7.075692 6.690368 46 H 4.597039 5.568320 4.474298 5.998597 3.809747 47 H 2.673510 8.950705 7.707159 9.120114 8.182307 48 H 2.674384 8.044794 6.687085 8.335582 6.072943 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978519 4.812849 0.000000 39 H 3.147064 4.691985 2.415592 0.000000 40 H 4.946917 6.145435 6.049635 4.949997 0.000000 41 H 4.506562 6.274903 4.770414 2.500500 4.298466 42 H 6.392519 7.163951 4.507652 5.346114 4.635670 43 H 6.816070 5.598816 6.649552 8.330698 9.346447 44 H 7.242018 8.324911 3.666387 4.653245 7.098189 45 H 7.995423 6.727311 7.455622 9.302924 11.180926 46 H 5.518183 4.924201 4.365682 5.997819 9.479398 47 H 9.726720 8.522541 8.817011 10.741563 13.283009 48 H 7.835613 7.201628 6.436610 8.065911 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472028 7.596063 0.000000 44 H 5.778467 4.165007 9.283893 0.000000 45 H 11.649232 9.215967 2.257415 10.094364 0.000000 46 H 8.466163 7.973099 4.789492 7.416528 4.295727 47 H 13.195579 11.109087 4.704661 11.264577 2.453956 48 H 10.508253 10.124979 6.341299 8.960003 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472968663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000000 -0.000003 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1197 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000002503 -0.000001826 2 9 0.000000430 -0.000001812 -0.000000438 3 9 -0.000000074 0.000001144 0.000000403 4 8 -0.000000266 0.000001227 0.000000511 5 7 0.000000259 -0.000000752 0.000002343 6 7 0.000000306 -0.000000064 -0.000001347 7 7 -0.000000123 0.000000217 0.000003003 8 7 -0.000000093 -0.000000709 0.000004497 9 7 -0.000000143 0.000002046 -0.000000676 10 6 0.000000037 0.000000065 0.000000018 11 6 -0.000000033 -0.000000189 -0.000001234 12 6 0.000000040 -0.000000942 0.000001243 13 6 -0.000000096 0.000000382 0.000000175 14 6 -0.000000001 0.000000750 -0.000002282 15 6 0.000000135 -0.000001072 -0.000001206 16 6 -0.000000067 -0.000000758 0.000000080 17 6 -0.000000348 0.000001564 0.000000505 18 6 0.000000068 -0.000001008 -0.000001388 19 6 0.000000385 -0.000000361 0.000000183 20 6 -0.000000413 0.000001846 0.000000632 21 6 0.000000058 -0.000001609 0.000003399 22 6 0.000000612 -0.000002263 -0.000001581 23 6 -0.000000389 0.000000876 -0.000000058 24 6 0.000000201 -0.000000312 -0.000001187 25 6 -0.000000168 0.000000070 0.000004272 26 6 0.000000199 -0.000001109 -0.000001414 27 6 -0.000000193 0.000000944 -0.000000816 28 6 0.000000242 -0.000000462 -0.000001208 29 6 -0.000000252 0.000001538 -0.000000672 30 6 -0.000000034 0.000000890 -0.000000962 31 6 -0.000000585 0.000001300 -0.000000575 32 1 0.000000175 -0.000001023 -0.000001624 33 1 0.000000150 -0.000001203 0.000001144 34 1 0.000000364 -0.000002053 0.000000844 35 1 -0.000000222 0.000001678 -0.000001933 36 1 -0.000000140 0.000001285 -0.000002174 37 1 -0.000000007 0.000000601 -0.000003211 38 1 -0.000000275 0.000001200 0.000001484 39 1 -0.000000444 0.000002327 0.000000717 40 1 0.000000168 -0.000001177 -0.000000256 41 1 -0.000000588 0.000002839 0.000000774 42 1 0.000000341 -0.000002405 0.000002971 43 1 0.000000622 -0.000003017 -0.000001829 44 1 -0.000000338 0.000000955 0.000004974 45 1 0.000000449 -0.000002008 -0.000001863 46 1 -0.000000263 0.000001472 -0.000000566 47 1 0.000000251 -0.000000968 -0.000001545 48 1 -0.000000458 0.000002559 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001365 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 0.000000058 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= -6.73D-11 DEPred=-9.65D-12 R= 6.97D+00 Trust test= 6.97D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00210 0.00290 0.00360 0.00553 Eigenvalues --- 0.00596 0.00982 0.01253 0.01502 0.01549 Eigenvalues --- 0.01817 0.01924 0.01986 0.02068 0.02081 Eigenvalues --- 0.02136 0.02145 0.02170 0.02178 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02239 0.02246 Eigenvalues --- 0.02253 0.02271 0.02279 0.02301 0.02473 Eigenvalues --- 0.02520 0.02594 0.02895 0.03194 0.03899 Eigenvalues --- 0.04848 0.04965 0.05520 0.05622 0.05694 Eigenvalues --- 0.05819 0.05853 0.06537 0.06676 0.06808 Eigenvalues --- 0.07503 0.08171 0.08558 0.09347 0.12469 Eigenvalues --- 0.14552 0.14751 0.15677 0.15965 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16052 0.16073 0.16154 0.16865 0.17306 Eigenvalues --- 0.17715 0.18957 0.20097 0.21995 0.22264 Eigenvalues --- 0.22757 0.22976 0.23386 0.23938 0.24148 Eigenvalues --- 0.24327 0.24687 0.24875 0.24972 0.25024 Eigenvalues --- 0.25084 0.25700 0.25883 0.26526 0.27368 Eigenvalues --- 0.28522 0.28758 0.29640 0.30291 0.31574 Eigenvalues --- 0.32604 0.33056 0.33680 0.34449 0.34484 Eigenvalues --- 0.34512 0.34643 0.34808 0.35139 0.35325 Eigenvalues --- 0.35410 0.35414 0.35454 0.35509 0.35548 Eigenvalues --- 0.35609 0.35642 0.35771 0.35979 0.36028 Eigenvalues --- 0.36353 0.41245 0.42016 0.42499 0.42587 Eigenvalues --- 0.42974 0.44555 0.45251 0.45805 0.46211 Eigenvalues --- 0.46717 0.46890 0.47610 0.47689 0.47842 Eigenvalues --- 0.48722 0.48934 0.49308 0.50368 0.52677 Eigenvalues --- 0.53513 0.54233 0.56268 0.57127 0.61431 Eigenvalues --- 0.64401 0.66675 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.72860184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61244 0.38756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.144720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706950 2.571199 2 9 0 -3.564558 -1.105286 1.741185 3 9 0 -7.000150 -1.093508 -1.430045 4 8 0 -0.861771 0.275454 -1.258453 5 7 0 -2.122276 2.034146 0.721332 6 7 0 1.547166 -1.025378 0.236490 7 7 0 -1.818807 2.733208 -0.392222 8 7 0 -3.501110 3.733188 0.724219 9 7 0 8.640317 0.951491 -1.672298 10 6 0 -1.551564 -0.214015 -0.138230 11 6 0 -0.886402 -1.566819 0.263280 12 6 0 -1.423438 0.801865 1.019767 13 6 0 -3.028294 -0.454905 -0.473742 14 6 0 -0.802952 -2.518213 -0.931490 15 6 0 0.476642 -1.387780 0.874397 16 6 0 -3.962203 -0.885160 0.468922 17 6 0 -3.505782 -0.253434 -1.770217 18 6 0 2.647594 -0.971249 1.061109 19 6 0 -5.297950 -1.106781 0.179796 20 6 0 -4.837879 -0.462842 -2.111771 21 6 0 -3.127313 2.640823 1.370067 22 6 0 2.399822 -1.308890 2.368511 23 6 0 -5.713316 -0.886407 -1.124658 24 6 0 3.942184 -0.567593 0.494665 25 6 0 -2.675477 3.740224 -0.346853 26 6 0 5.121650 -0.596202 1.253076 27 6 0 4.007524 -0.140551 -0.839245 28 6 0 6.330157 -0.206300 0.701552 29 6 0 5.211321 0.250994 -1.402088 30 6 0 6.381954 0.221177 -0.632876 31 6 0 7.627005 0.623752 -1.206312 32 1 0 -1.531050 -2.011388 1.027990 33 1 0 -0.364645 1.030341 1.166934 34 1 0 -1.837342 0.404590 1.946581 35 1 0 -0.144512 -2.104995 -1.696922 36 1 0 -1.793007 -2.678390 -1.366026 37 1 0 -0.405657 -3.485410 -0.612988 38 1 0 -1.054402 1.230696 -1.320787 39 1 0 -2.797420 0.069817 -2.524672 40 1 0 -5.986400 -1.439249 0.947446 41 1 0 -5.196580 -0.303477 -3.122323 42 1 0 -3.541935 2.262202 2.294062 43 1 0 3.082638 -1.341168 3.205485 44 1 0 -2.695498 4.502726 -1.113412 45 1 0 5.102678 -0.932122 2.284597 46 1 0 3.095806 -0.119812 -1.425644 47 1 0 7.237122 -0.233038 1.295997 48 1 0 5.251752 0.581433 -2.434608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602975 4.267239 6.291518 0.000000 5 N 5.065178 3.602265 6.180963 2.932817 0.000000 6 N 2.560107 5.329185 8.708536 3.119295 4.802142 7 N 5.923270 4.725792 6.524351 2.776118 1.349364 8 N 7.145697 4.944601 6.338859 4.780484 2.188135 9 N 9.346870 12.839049 15.775454 9.535092 11.078584 10 C 3.854561 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093499 6.361548 2.389613 3.834599 12 C 3.662791 2.956697 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905933 14 C 3.915646 4.094633 6.378370 2.813350 5.019602 15 C 1.747746 4.142755 7.829398 3.017739 4.299696 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249389 3.613731 3.609994 2.744525 3.654440 18 C 2.535796 6.250704 9.964927 4.387515 5.647965 19 C 6.529316 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651443 21 C 5.946725 3.789755 6.065041 4.199615 1.341273 22 C 1.711199 6.000734 10.140754 5.128645 5.859902 23 C 7.488702 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628506 11.122759 5.182870 6.602886 25 C 7.064462 5.350639 6.575794 4.015616 2.087523 26 C 4.701109 8.714793 12.425156 6.547434 7.725021 27 C 4.970869 8.057652 11.064631 4.904980 6.688733 28 C 6.075239 9.989714 13.528782 7.469775 8.744347 29 C 6.288259 9.419963 12.285296 6.074840 7.840292 30 C 6.762081 10.311584 13.470137 7.270891 8.800152 31 C 8.186765 11.701641 14.729315 8.496079 10.037605 32 H 2.769121 2.337696 6.065930 3.302333 4.099992 33 H 3.271482 3.889743 7.435385 2.588337 2.072547 34 H 3.395954 2.303299 6.348266 3.352709 2.058610 35 H 4.378560 4.951435 6.934991 2.524531 5.185749 36 H 4.785595 3.907405 5.443371 3.099027 5.164637 37 H 3.825283 4.602801 7.062303 3.843015 5.932343 38 H 5.198634 4.597104 6.384809 0.976462 2.440519 39 H 6.457125 4.490757 4.496051 2.322139 3.853692 40 H 6.932514 2.570384 2.607621 5.836781 5.200678 41 H 8.350054 5.192312 2.596309 4.753918 5.448808 42 H 5.850993 3.412647 6.090075 4.873480 2.130944 43 H 2.446808 6.810655 11.100094 6.172404 6.682432 44 H 7.999613 6.352463 7.067399 4.610143 3.128699 45 H 4.432395 8.685980 12.661084 7.041739 7.965080 46 H 4.899609 7.440457 10.142802 3.980779 6.039654 47 H 6.775534 10.845981 14.521420 8.507400 9.647212 48 H 7.111892 9.899979 12.406598 6.233148 8.151479 6 7 8 9 10 6 N 0.000000 7 N 5.084489 0.000000 8 N 6.954633 2.253119 0.000000 9 N 7.606857 10.686739 12.684455 0.000000 10 C 3.225035 2.970194 4.486086 10.372377 0.000000 11 C 2.493217 4.448516 5.927836 10.042247 1.560042 12 C 3.574469 2.424895 3.605098 10.418674 1.545763 13 C 4.665266 3.410802 4.381643 11.814016 1.533405 14 C 3.019237 5.375890 7.007242 10.087764 2.549315 15 C 1.297799 4.884256 6.486092 8.865858 2.552794 16 C 5.516052 4.292820 4.648325 12.914396 2.574927 17 C 5.491362 3.696592 4.702701 12.206111 2.546351 18 C 1.376179 5.981966 7.749309 6.861572 4.432239 19 C 6.845835 5.213172 5.191371 14.210631 3.864400 20 C 6.826389 4.720846 5.237983 13.559324 3.841439 21 C 6.047874 2.196903 1.322916 12.271387 3.592777 22 C 2.313636 6.461968 7.933930 7.770537 4.805824 23 C 7.388277 5.367055 5.445444 14.481180 4.329588 24 C 2.452006 6.698573 8.599538 5.392198 5.541375 25 C 6.393901 1.322884 1.352374 11.729495 4.116153 26 C 3.740932 7.871590 9.663090 4.830547 6.827414 27 C 2.827275 6.511870 8.592431 4.832112 5.603595 28 C 4.874851 8.731705 10.591218 3.508915 7.926337 29 C 4.211899 7.523558 9.620463 3.510231 6.895664 30 C 5.068025 8.580251 10.575959 2.591131 7.960827 31 C 6.462643 9.712668 11.714543 1.162478 9.278404 32 H 3.327777 4.960948 6.080590 10.932836 2.142672 33 H 2.957486 2.728610 4.163988 9.442288 2.158853 34 H 4.052668 3.300425 3.916868 11.098501 2.193349 35 H 2.786652 5.283344 7.156330 9.301395 2.825796 36 H 4.056755 5.498578 6.956657 11.050977 2.763860 37 H 3.253751 6.380984 7.967316 10.131036 3.498647 38 H 3.779304 1.924602 4.053505 9.705107 1.932045 39 H 5.262974 3.549462 4.946793 11.503292 2.706995 40 H 7.578348 6.047556 5.742874 15.050566 4.727331 41 H 7.568413 5.299458 5.827965 13.969153 4.711577 42 H 6.398494 3.226009 2.151714 12.878557 4.001159 43 H 3.357428 7.319030 8.674763 7.741889 5.824666 44 H 7.098054 2.102355 2.148974 11.892197 4.950476 45 H 4.104278 8.276893 9.910856 5.632042 7.117914 46 H 2.445613 5.775908 7.936424 5.652445 4.823313 47 H 5.841742 9.677735 11.461567 3.490392 8.904963 48 H 4.841546 7.667743 9.824681 3.492912 7.224347 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822157 4.485575 17 C 3.566685 3.637832 1.396221 3.624634 4.913291 18 C 3.671562 4.440602 5.902380 4.274321 2.218421 19 C 4.436256 4.400037 2.450182 4.840672 5.823002 20 C 4.740655 4.802543 2.440860 4.679557 6.165781 21 C 4.893967 2.531337 3.604576 6.108639 5.428059 22 C 3.911239 4.570745 6.186447 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178009 6.524046 24 C 4.936318 5.562468 7.038329 5.324956 3.581464 25 C 5.633628 3.474077 4.211851 6.558672 6.141966 26 C 6.165913 6.696805 8.332074 6.600557 4.727165 27 C 5.215392 5.817166 7.052315 5.366793 4.118164 28 C 7.356753 7.825337 9.435239 7.674178 5.974061 29 C 6.577243 7.084410 8.321741 6.637880 5.503195 30 C 7.538503 7.999536 9.435846 7.695213 6.303438 31 C 8.912711 9.321893 10.734783 9.000647 7.713839 32 H 1.094529 2.815322 2.630510 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145808 2.576946 34 H 2.761203 1.090013 2.831088 4.230370 3.117161 35 H 2.163891 4.179220 3.540504 1.090952 2.740787 36 H 2.170751 4.235653 2.695550 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777445 3.744241 39 H 3.755428 3.871274 2.129542 3.635110 4.939407 40 H 5.147264 5.084136 3.426236 5.618068 6.463659 41 H 5.624587 5.710979 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912446 6.384244 5.611308 43 H 4.945783 5.447447 7.187883 5.796361 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979393 45 H 6.352766 6.869985 8.599353 6.909078 4.857622 46 H 4.561170 5.220449 6.206690 4.604001 3.709171 47 H 8.296814 8.726547 10.419212 8.650232 6.871336 48 H 7.040634 7.519273 8.571940 6.966104 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636830 6.811439 0.000000 19 C 1.384533 2.782557 7.995421 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733853 4.287348 6.818510 4.491430 4.968095 22 C 6.653070 7.288292 1.372840 8.005436 8.554124 23 C 2.367677 2.385499 8.642314 1.386613 1.385708 24 C 7.910806 7.791058 1.469612 9.261207 9.159367 25 C 4.869839 4.320264 7.246753 5.536080 5.045462 26 C 9.122213 9.148244 2.509674 10.487168 10.513430 27 C 8.110628 7.571606 2.480084 9.410839 8.942279 28 C 10.317346 10.141871 3.778319 11.674587 11.519793 29 C 9.431069 8.739442 3.759510 10.714042 10.099487 30 C 10.461335 9.964242 4.270470 11.783212 11.337534 31 C 11.806480 11.181520 5.699102 13.113753 12.544875 32 H 2.737052 3.849667 4.306280 3.965765 4.815726 33 H 4.135067 4.487947 3.618169 5.466189 5.743633 34 H 2.891706 4.126896 4.774060 4.169122 5.121121 35 H 4.555616 3.838201 4.085091 5.574624 4.989636 36 H 3.359780 2.996227 5.340810 4.140550 3.838755 37 H 4.536612 4.625540 4.294875 5.497356 5.570176 38 H 4.016865 2.900671 4.922069 5.071809 4.220004 39 H 3.351164 1.084190 6.602259 3.866676 2.148881 40 H 2.152527 3.865917 8.647415 1.083412 3.410465 41 H 3.841755 2.165524 8.915049 3.399936 1.084103 42 H 3.662465 4.779968 7.091237 4.347845 5.340103 43 H 7.571427 8.327548 2.219110 8.913136 9.580150 44 H 5.756530 4.869190 7.952458 6.317572 5.499399 45 H 9.245049 9.539796 2.743335 10.612905 10.879474 46 H 7.347831 6.611924 2.666417 8.602714 7.970684 47 H 11.248742 11.171932 4.654449 12.614966 12.548759 48 H 9.771302 8.822291 4.627364 10.999154 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035118 8.843287 0.000000 24 C 7.812685 2.537656 9.795536 0.000000 25 C 2.088218 7.656724 5.589200 7.940963 0.000000 26 C 8.862133 3.026626 11.096590 1.402549 9.064191 27 C 7.970132 3.773516 9.753588 1.402124 7.743731 28 C 9.899331 4.409307 12.200116 2.423994 9.888157 29 C 9.106533 4.955319 10.987190 2.424555 8.688489 30 C 10.014621 5.216015 12.155828 2.801069 9.721243 31 C 11.241071 6.621021 13.425774 4.229721 10.797788 32 H 4.930329 4.212155 4.836407 5.685531 6.023368 33 H 3.204255 3.815503 6.126466 4.642641 3.869750 34 H 2.645209 4.589945 5.111003 6.037891 4.133856 35 H 6.389547 4.861600 5.729225 4.885463 6.511149 36 H 6.128671 5.779455 4.317208 6.388274 6.558664 37 H 6.990755 4.636517 5.931936 5.352035 7.578437 38 H 3.677786 5.656153 5.121139 5.612092 3.142318 39 H 4.678449 7.270171 3.372959 7.412486 4.269620 40 H 4.999997 8.506769 2.161903 9.977052 6.282066 41 H 5.756069 9.426846 2.144175 9.832058 5.514591 42 H 1.081217 6.932727 5.129940 8.201073 3.147972 43 H 7.601875 1.080651 9.814568 2.947164 8.461416 44 H 3.133818 8.477084 6.176577 8.506050 1.081399 45 H 9.018594 2.730280 11.340671 2.164135 9.447489 46 H 7.359641 4.036572 8.847535 2.145799 7.026477 47 H 10.755746 5.070229 13.190917 3.407444 10.804878 48 H 9.430025 5.897184 11.140163 3.408207 8.785081 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136970 8.072389 7.515532 8.387995 33 H 5.722980 4.950920 6.823946 6.188591 7.029272 34 H 7.064709 6.497728 8.284403 7.805180 8.616500 35 H 6.221849 4.672693 7.160940 5.858546 7.009853 36 H 7.681646 6.353289 8.739101 7.592312 8.704883 37 H 6.510057 5.542151 7.606035 6.792190 7.733748 38 H 6.935845 5.266431 7.790155 6.342374 7.536030 39 H 8.799240 7.013713 9.684906 8.089063 9.373511 40 H 11.144187 10.235106 12.380557 11.565733 12.578975 41 H 11.211408 9.484435 12.144839 10.563666 11.854748 42 H 9.182147 8.519692 10.299892 9.712155 10.545915 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628455 8.158781 10.340768 8.982113 10.048021 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346502 3.260662 0.000000 34 H 9.978108 2.602801 1.779958 0.000000 35 H 8.251257 3.058822 4.252112 4.736961 0.000000 36 H 9.983300 2.498965 4.712832 4.525494 1.776459 37 H 9.042174 2.476300 4.854051 4.871675 1.774445 38 H 8.703351 4.031756 2.589335 3.459933 3.477961 39 H 10.522051 4.307727 4.524262 4.585403 3.528866 40 H 13.936264 4.492658 6.144198 4.648945 6.446980 41 H 12.999046 5.794668 6.597301 6.122060 5.549831 42 H 11.818729 4.889803 3.589299 2.545015 6.822231 43 H 6.631451 5.145560 4.654408 5.370170 5.918743 44 H 11.027654 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837413 5.915408 7.075658 6.690375 46 H 4.597039 5.568318 4.474263 5.998570 3.809751 47 H 2.673509 8.950709 7.707117 9.120073 8.182317 48 H 2.674384 8.044794 6.687043 8.335547 6.072952 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812848 0.000000 39 H 3.147053 4.691983 2.415593 0.000000 40 H 4.946935 6.145439 6.049635 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392530 7.163953 4.507655 5.346124 4.635679 43 H 6.816068 5.598813 6.649565 8.330705 9.346433 44 H 7.242012 8.324910 3.666386 4.653249 7.098185 45 H 7.995434 6.727335 7.455615 9.302928 11.180912 46 H 5.518184 4.924216 4.365672 5.997827 9.479394 47 H 9.726733 8.522571 8.816997 10.741567 13.282995 48 H 7.835620 7.201652 6.436592 8.065918 11.908715 41 42 43 44 45 41 H 0.000000 42 H 6.217538 0.000000 43 H 10.472030 7.596048 0.000000 44 H 5.778471 4.165007 9.283902 0.000000 45 H 11.649235 9.215916 2.257413 10.094334 0.000000 46 H 8.466174 7.973067 4.789492 7.416506 4.295727 47 H 13.195585 11.109024 4.704661 11.264531 2.453956 48 H 10.508266 10.124931 6.341301 8.959960 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480464068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3125 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3387 3171. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000528 -0.000002462 -0.000001736 2 9 0.000000343 -0.000001876 -0.000000324 3 9 -0.000000245 0.000001104 0.000000307 4 8 -0.000000230 0.000001157 0.000000531 5 7 0.000000014 -0.000000861 0.000002592 6 7 0.000000032 -0.000000237 -0.000001228 7 7 -0.000000074 0.000000302 0.000003141 8 7 0.000000038 -0.000000938 0.000004378 9 7 -0.000000331 0.000001931 -0.000000609 10 6 -0.000000039 0.000000032 0.000000183 11 6 0.000000122 -0.000000332 -0.000001274 12 6 0.000000201 -0.000001079 0.000001107 13 6 -0.000000106 0.000000329 0.000000175 14 6 -0.000000086 0.000000852 -0.000002237 15 6 0.000000221 -0.000000835 -0.000001348 16 6 0.000000131 -0.000000604 -0.000000087 17 6 -0.000000280 0.000001588 0.000000545 18 6 0.000000217 -0.000000950 -0.000001353 19 6 0.000000089 -0.000000410 -0.000000005 20 6 -0.000000383 0.000001872 0.000000525 21 6 0.000000150 -0.000001435 0.000003154 22 6 0.000000472 -0.000002276 -0.000001600 23 6 -0.000000153 0.000000858 0.000000324 24 6 0.000000112 -0.000000344 -0.000001229 25 6 -0.000000356 0.000000320 0.000004292 26 6 0.000000356 -0.000001033 -0.000001438 27 6 -0.000000112 0.000000994 -0.000000885 28 6 0.000000153 -0.000000426 -0.000001447 29 6 -0.000000137 0.000001546 -0.000000556 30 6 -0.000000065 0.000000855 -0.000000923 31 6 -0.000000477 0.000001393 -0.000000622 32 1 0.000000302 -0.000001085 -0.000001606 33 1 0.000000189 -0.000001176 0.000001175 34 1 0.000000348 -0.000001985 0.000000811 35 1 -0.000000238 0.000001637 -0.000001955 36 1 -0.000000143 0.000001246 -0.000002204 37 1 0.000000019 0.000000571 -0.000003264 38 1 -0.000000309 0.000001253 0.000001484 39 1 -0.000000478 0.000002366 0.000000679 40 1 0.000000237 -0.000001186 -0.000000210 41 1 -0.000000578 0.000002850 0.000000751 42 1 0.000000351 -0.000002397 0.000002927 43 1 0.000000666 -0.000003042 -0.000001794 44 1 -0.000000366 0.000000965 0.000005009 45 1 0.000000452 -0.000002072 -0.000001751 46 1 -0.000000276 0.000001498 -0.000000608 47 1 0.000000216 -0.000001028 -0.000001493 48 1 -0.000000497 0.000002548 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= 5.64D-11 DEPred=-7.14D-12 R=-7.89D+00 Trust test=-7.89D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00177 0.00281 0.00369 0.00563 Eigenvalues --- 0.00571 0.00982 0.01251 0.01493 0.01551 Eigenvalues --- 0.01818 0.01920 0.01978 0.02069 0.02080 Eigenvalues --- 0.02136 0.02145 0.02161 0.02176 0.02192 Eigenvalues --- 0.02195 0.02209 0.02212 0.02234 0.02242 Eigenvalues --- 0.02253 0.02270 0.02279 0.02304 0.02472 Eigenvalues --- 0.02519 0.02593 0.02895 0.03219 0.03891 Eigenvalues --- 0.04887 0.04959 0.05519 0.05621 0.05697 Eigenvalues --- 0.05816 0.05857 0.06494 0.06679 0.06811 Eigenvalues --- 0.07507 0.08125 0.08546 0.09341 0.12457 Eigenvalues --- 0.14440 0.14850 0.15760 0.15967 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16013 Eigenvalues --- 0.16070 0.16076 0.16150 0.16901 0.17405 Eigenvalues --- 0.17671 0.18936 0.20179 0.21992 0.22318 Eigenvalues --- 0.22778 0.23065 0.23420 0.23918 0.24189 Eigenvalues --- 0.24404 0.24715 0.24901 0.24993 0.25026 Eigenvalues --- 0.25089 0.25715 0.25880 0.26561 0.27382 Eigenvalues --- 0.28483 0.28777 0.29622 0.30415 0.31486 Eigenvalues --- 0.32567 0.33112 0.33953 0.34451 0.34497 Eigenvalues --- 0.34521 0.34632 0.34808 0.35118 0.35283 Eigenvalues --- 0.35401 0.35414 0.35459 0.35524 0.35546 Eigenvalues --- 0.35604 0.35635 0.35803 0.35943 0.36038 Eigenvalues --- 0.36411 0.41334 0.42034 0.42507 0.42768 Eigenvalues --- 0.42954 0.44902 0.45167 0.45811 0.46201 Eigenvalues --- 0.46734 0.46960 0.47605 0.47694 0.47833 Eigenvalues --- 0.48812 0.48941 0.49281 0.50373 0.52797 Eigenvalues --- 0.53660 0.54275 0.56358 0.57100 0.61350 Eigenvalues --- 0.64398 0.66715 1.26786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.10417132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52772129D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 -0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 -0.00001 -0.00001 3.10357 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09640 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0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00002 -0.00002 -0.91715 D31 1.24913 -0.00000 0.00000 -0.00002 -0.00002 1.24911 D32 -2.98516 -0.00000 0.00000 -0.00002 -0.00002 -2.98518 D33 -2.98773 -0.00000 0.00000 -0.00002 -0.00002 -2.98774 D34 -0.82146 -0.00000 0.00000 -0.00002 -0.00002 -0.82148 D35 1.22744 -0.00000 0.00000 -0.00002 -0.00002 1.22742 D36 1.17939 -0.00000 0.00000 -0.00002 -0.00002 1.17937 D37 -2.93753 -0.00000 0.00000 -0.00002 -0.00002 -2.93755 D38 -0.88863 -0.00000 0.00000 -0.00002 -0.00002 -0.88865 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 -0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 0.00000 0.00000 -0.00001 -0.00001 1.12585 D55 -0.97614 0.00000 0.00000 -0.00001 -0.00001 -0.97616 D56 -3.06591 0.00000 0.00000 -0.00001 -0.00001 -3.06592 D57 -1.06801 -0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 -0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02341 -0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92642 -0.00000 0.00000 -0.00004 -0.00004 1.92638 D64 -1.24221 -0.00000 0.00000 -0.00005 -0.00005 -1.24225 D65 -2.17896 -0.00000 0.00000 -0.00004 -0.00004 -2.17900 D66 0.93560 -0.00000 0.00000 -0.00005 -0.00005 0.93555 D67 -0.11182 -0.00000 0.00000 -0.00004 -0.00004 -0.11187 D68 3.00273 -0.00000 0.00000 -0.00005 -0.00005 3.00268 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00168 D89 -3.04979 0.00000 0.00000 0.00000 0.00000 -3.04978 D90 0.09235 0.00000 0.00000 0.00000 0.00000 0.09235 D91 0.09605 -0.00000 0.00000 -0.00000 -0.00000 0.09604 D92 -3.04500 -0.00000 0.00000 -0.00000 -0.00000 -3.04500 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.985447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747960 -1.706849 2.571226 2 9 0 -3.564577 -1.105322 1.741164 3 9 0 -7.000118 -1.093554 -1.430122 4 8 0 -0.861765 0.275509 -1.258409 5 7 0 -2.122333 2.034152 0.721377 6 7 0 1.547180 -1.025360 0.236495 7 7 0 -1.818849 2.733242 -0.392155 8 7 0 -3.501216 3.733155 0.724250 9 7 0 8.640358 0.951345 -1.672363 10 6 0 -1.551568 -0.213987 -0.138204 11 6 0 -0.886390 -1.566786 0.263296 12 6 0 -1.423477 0.801880 1.019808 13 6 0 -3.028289 -0.454896 -0.473743 14 6 0 -0.802928 -2.518170 -0.931481 15 6 0 0.476653 -1.387733 0.874412 16 6 0 -3.962205 -0.885182 0.468898 17 6 0 -3.505759 -0.253410 -1.770223 18 6 0 2.647608 -0.971212 1.061114 19 6 0 -5.297944 -1.106823 0.179747 20 6 0 -4.837847 -0.462836 -2.111801 21 6 0 -3.127408 2.640789 1.370090 22 6 0 2.399831 -1.308806 2.368526 23 6 0 -5.713292 -0.886434 -1.124710 24 6 0 3.942203 -0.567590 0.494656 25 6 0 -2.675549 3.740233 -0.346796 26 6 0 5.121668 -0.596187 1.253068 27 6 0 4.007549 -0.140598 -0.839270 28 6 0 6.330180 -0.206322 0.701530 29 6 0 5.211352 0.250910 -1.402127 30 6 0 6.381984 0.221104 -0.632914 31 6 0 7.627041 0.623639 -1.206365 32 1 0 -1.531031 -2.011369 1.028004 33 1 0 -0.364691 1.030374 1.166993 34 1 0 -1.837388 0.404587 1.946611 35 1 0 -0.144502 -2.104935 -1.696914 36 1 0 -1.792983 -2.678365 -1.366011 37 1 0 -0.405611 -3.485362 -0.612989 38 1 0 -1.054410 1.230748 -1.320733 39 1 0 -2.797391 0.069867 -2.524661 40 1 0 -5.986399 -1.439316 0.947380 41 1 0 -5.196534 -0.303460 -3.122356 42 1 0 -3.542048 2.262141 2.294065 43 1 0 3.082646 -1.341063 3.205502 44 1 0 -2.695567 4.502748 -1.113342 45 1 0 5.102691 -0.932068 2.284601 46 1 0 3.095831 -0.119869 -1.425671 47 1 0 7.237145 -0.233052 1.295976 48 1 0 5.251787 0.581310 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432698 0.000000 3 F 8.741832 4.675482 0.000000 4 O 4.602940 4.267239 6.291518 0.000000 5 N 5.065137 3.602268 6.180961 2.932816 0.000000 6 N 2.560107 5.329211 8.708534 3.119297 4.802192 7 N 5.923221 4.725800 6.524361 2.776122 1.349363 8 N 7.145660 4.944592 6.338830 4.780476 2.188136 9 N 9.346870 12.839100 15.775448 9.535117 11.078717 10 C 3.854540 2.894601 5.668279 1.403671 2.473617 11 C 2.831476 3.093499 6.361548 2.389612 3.834600 12 C 3.662753 2.956701 6.379165 2.404757 1.447742 13 C 5.009918 2.369911 4.134969 2.417233 2.905930 14 C 3.915667 4.094615 6.378349 2.813359 5.019602 15 C 1.747747 4.142772 7.829401 3.017725 4.299703 16 C 5.223081 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744524 3.654433 18 C 2.535797 6.250736 9.964930 4.387505 5.648006 19 C 6.529331 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353275 4.133118 4.651437 21 C 5.946694 3.789745 6.065013 4.199607 1.341273 22 C 1.711199 6.000763 10.140764 5.128617 5.859901 23 C 7.488712 3.588610 1.338692 4.990521 4.983257 24 C 3.976586 7.628544 11.122760 5.182872 6.602958 25 C 7.064416 5.350641 6.575788 4.015615 2.087523 26 C 4.701109 8.714833 12.425159 6.547430 7.725084 27 C 4.970870 8.057694 11.064626 4.905002 6.688842 28 C 6.075239 9.989758 13.528783 7.469779 8.744432 29 C 6.288260 9.420009 12.285290 6.074867 7.840418 30 C 6.762082 10.311631 13.470134 7.270908 8.800264 31 C 8.186765 11.701690 14.729311 8.496101 10.037730 32 H 2.769127 2.337698 6.065945 3.302334 4.099988 33 H 3.271429 3.889748 7.435386 2.588335 2.072547 34 H 3.395928 2.303306 6.348270 3.352709 2.058610 35 H 4.378582 4.951417 6.934950 2.524534 5.185749 36 H 4.785611 3.907371 5.443344 3.099051 5.164638 37 H 3.825318 4.602792 7.062292 3.843019 5.932344 38 H 5.198592 4.597106 6.384810 0.976462 2.440518 39 H 6.457112 4.490758 4.496051 2.322139 3.853684 40 H 6.932535 2.570382 2.607623 5.836780 5.200680 41 H 8.350054 5.192312 2.596309 4.753917 5.448801 42 H 5.850972 3.412626 6.090033 4.873468 2.130943 43 H 2.446807 6.810686 11.100108 6.172372 6.682422 44 H 7.999564 6.352467 7.067397 4.610144 3.128699 45 H 4.432394 8.686016 12.661091 7.041725 7.965118 46 H 4.899611 7.440498 10.142794 3.980813 6.039773 47 H 6.775534 10.846025 14.521423 8.507400 9.647290 48 H 7.111893 9.900026 12.406589 6.233185 8.151623 6 7 8 9 10 6 N 0.000000 7 N 5.084530 0.000000 8 N 6.954687 2.253119 0.000000 9 N 7.606857 10.686866 12.684638 0.000000 10 C 3.225053 2.970200 4.486077 10.372415 0.000000 11 C 2.493215 4.448521 5.927831 10.042244 1.560042 12 C 3.574519 2.424895 3.605098 10.418776 1.545763 13 C 4.665274 3.410809 4.381623 11.814039 1.533404 14 C 3.019215 5.375899 7.007230 10.087720 2.549315 15 C 1.297799 4.884256 6.486100 8.865857 2.552793 16 C 5.516066 4.292829 4.648307 12.914427 2.574927 17 C 5.491359 3.696596 4.702672 12.206112 2.546351 18 C 1.376179 5.981990 7.749360 6.861572 4.432249 19 C 6.845844 5.213182 5.191349 14.210652 3.864400 20 C 6.826383 4.720852 5.237950 13.559315 3.841438 21 C 6.047931 2.196903 1.322915 12.271555 3.592767 22 C 2.313636 6.461948 7.933938 7.770537 4.805817 23 C 7.388277 5.367064 5.445415 14.481182 4.329588 24 C 2.452006 6.698630 8.599628 5.392198 5.541395 25 C 6.393946 1.322885 1.352374 11.729653 4.116151 26 C 3.740932 7.871635 9.663176 4.830547 6.827429 27 C 2.827276 6.511972 8.592561 4.832111 5.603629 28 C 4.874851 8.731773 10.591334 3.508915 7.926359 29 C 4.211900 7.523678 9.620621 3.510231 6.895702 30 C 5.068025 8.580354 10.576107 2.591130 7.960860 31 C 6.462643 9.712786 11.714711 1.162478 9.278440 32 H 3.327774 4.960950 6.080580 10.932831 2.142673 33 H 2.957552 2.728604 4.163993 9.442409 2.158854 34 H 4.052721 3.300425 3.916868 11.098607 2.193350 35 H 2.786637 5.283351 7.156317 9.301355 2.825792 36 H 4.056740 5.498595 6.956641 11.050938 2.763865 37 H 3.253710 6.380991 7.967306 10.130952 3.498647 38 H 3.779319 1.924607 4.053499 9.705165 1.932045 39 H 5.262965 3.549463 4.946764 11.503283 2.706995 40 H 7.578359 6.047567 5.742855 15.050592 4.727330 41 H 7.568402 5.299463 5.827928 13.969130 4.711576 42 H 6.398554 3.226008 2.151714 12.878733 4.001144 43 H 3.357428 7.318999 8.674764 7.741890 5.824655 44 H 7.098095 2.102356 2.148974 11.892357 4.950477 45 H 4.104278 8.276910 9.910914 5.632042 7.117920 46 H 2.445614 5.776026 7.936560 5.652444 4.823354 47 H 5.841742 9.677795 11.461678 3.490393 8.904982 48 H 4.841546 7.667890 9.824861 3.492912 7.224392 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069015 0.000000 15 C 1.504463 2.902764 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822138 4.485584 17 C 3.566687 3.637830 1.396221 3.624627 4.913287 18 C 3.671561 4.440641 5.902387 4.274309 2.218421 19 C 4.436255 4.400039 2.450183 4.840650 5.823010 20 C 4.740655 4.802542 2.440860 4.679543 6.165778 21 C 4.893961 2.531337 3.604554 6.108625 5.428071 22 C 3.911239 4.570746 6.186448 4.755026 2.436641 23 C 5.068376 5.084474 2.796288 5.177989 6.524049 24 C 4.936317 5.562531 7.038341 5.324932 3.581464 25 C 5.633628 3.474077 4.211846 6.558672 6.141968 26 C 6.165911 6.696859 8.332085 6.600539 4.727165 27 C 5.215391 5.817257 7.052333 5.366754 4.118165 28 C 7.356751 7.825406 9.435253 7.674152 5.974061 29 C 6.577241 7.084510 8.321762 6.637837 5.503195 30 C 7.538501 7.999626 9.435865 7.695176 6.303438 31 C 8.912708 9.321990 10.734804 9.000606 7.713838 32 H 1.094529 2.815316 2.630520 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145818 2.576956 34 H 2.761207 1.090013 2.831090 4.230370 3.117180 35 H 2.163892 4.179226 3.540481 1.090952 2.740791 36 H 2.170751 4.235655 2.695541 1.093017 3.440418 37 H 2.163320 4.699204 4.010181 1.093050 2.718602 38 H 3.219251 2.407960 2.730382 3.777453 3.744230 39 H 3.755431 3.871271 2.129542 3.635112 4.939399 40 H 5.147263 5.084138 3.426236 5.618043 6.463669 41 H 5.624588 5.710977 3.426277 5.385968 7.023878 42 H 5.083033 2.871313 3.912416 6.384222 5.611324 43 H 4.945783 5.447441 7.187883 5.796369 3.496764 44 H 6.481320 4.457014 5.009793 7.273820 6.979393 45 H 6.352765 6.870018 8.599360 6.909069 4.857622 46 H 4.561169 5.220549 6.206711 4.603955 3.709172 47 H 8.296812 8.726610 10.419225 8.650208 6.871336 48 H 7.040632 7.519385 8.571964 6.966054 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636848 6.811434 0.000000 19 C 1.384533 2.782557 7.995436 0.000000 20 C 2.757741 1.391041 8.146035 2.424377 0.000000 21 C 3.733833 4.287320 6.818565 4.491407 4.968064 22 C 6.653085 7.288285 1.372840 8.005454 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385709 24 C 7.910827 7.791054 1.469612 9.261223 9.159360 25 C 4.869837 4.320252 7.246787 5.536078 5.045450 26 C 9.122236 9.148239 2.509674 10.487186 10.513423 27 C 8.110653 7.571605 2.480084 9.410855 8.942271 28 C 10.317372 10.141868 3.778319 11.674606 11.519786 29 C 9.431096 8.739442 3.759510 10.714059 10.099479 30 C 10.461363 9.964241 4.270470 11.783231 11.337526 31 C 11.806510 11.181520 5.699102 13.113773 12.544867 32 H 2.737061 3.849681 4.306280 3.965776 4.815742 33 H 4.135070 4.487945 3.618218 5.466192 5.743631 34 H 2.891711 4.126897 4.774109 4.169127 5.121122 35 H 4.555590 3.838173 4.085086 5.574590 4.989600 36 H 3.359750 2.996230 5.340801 4.140515 3.838746 37 H 4.536604 4.625540 4.294848 5.497345 5.570173 38 H 4.016866 2.900669 4.922068 5.071811 4.220002 39 H 3.351164 1.084190 6.602245 3.866676 2.148880 40 H 2.152526 3.865917 8.647435 1.083412 3.410466 41 H 3.841755 2.165523 8.915037 3.399936 1.084103 42 H 3.662432 4.779932 7.091303 4.347807 5.340061 43 H 7.571443 8.327539 2.219110 8.913156 9.580147 44 H 5.756531 4.869184 7.952485 6.317573 5.499392 45 H 9.245070 9.539790 2.743335 10.612924 10.879468 46 H 7.347855 6.611924 2.666418 8.602727 7.970675 47 H 11.248767 11.171928 4.654448 12.614987 12.548752 48 H 9.771330 8.822293 4.627364 10.999170 10.148655 21 22 23 24 25 21 C 0.000000 22 C 6.866335 0.000000 23 C 5.035090 8.843295 0.000000 24 C 7.812777 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589194 7.941034 0.000000 26 C 8.862221 3.026627 11.096595 1.402549 9.064254 27 C 7.970257 3.773516 9.753589 1.402124 7.743848 28 C 9.899444 4.409308 12.200120 2.423994 9.888248 29 C 9.106680 4.955319 10.987190 2.424555 8.688630 30 C 10.014761 5.216015 12.155830 2.801069 9.721370 31 C 11.241228 6.621021 13.425777 4.229720 10.797934 32 H 4.930317 4.212157 4.836421 5.685529 6.023365 33 H 3.204262 3.815498 6.126467 4.642721 3.869750 34 H 2.645209 4.589962 5.111007 6.037961 4.133856 35 H 6.389535 4.861610 5.729187 4.885444 6.511145 36 H 6.128650 5.779459 4.317183 6.388255 6.558668 37 H 6.990745 4.636521 5.931927 5.351986 7.578437 38 H 3.677780 5.656124 5.121140 5.612111 3.142317 39 H 4.678423 7.270153 3.372959 7.412473 4.269605 40 H 4.999977 8.506793 2.161903 9.977073 6.282066 41 H 5.756037 9.426838 2.144175 9.832042 5.514576 42 H 1.081217 6.932758 5.129898 8.201174 3.147972 43 H 7.601885 1.080651 9.814579 2.947165 8.461395 44 H 3.133818 8.477066 6.176575 8.506114 1.081398 45 H 9.018657 2.730280 11.340678 2.164135 9.447522 46 H 7.359771 4.036573 8.847534 2.145799 7.026606 47 H 10.755855 5.070229 13.190923 3.407444 10.804961 48 H 9.430191 5.897184 11.140162 3.408206 8.785251 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805277 6.136967 8.072386 7.515528 8.387991 33 H 5.723044 4.951035 6.824029 6.188715 7.029381 34 H 7.064772 6.497819 8.284480 7.805280 8.616594 35 H 6.221838 4.672655 7.160920 5.858505 7.009820 36 H 7.681630 6.353258 8.739079 7.592276 8.704851 37 H 6.510016 5.542078 7.605981 6.792108 7.733676 38 H 6.935854 5.266481 7.790179 6.342434 7.536075 39 H 8.799225 7.013704 9.684893 8.089055 9.373500 40 H 11.144212 10.235125 12.380583 11.565754 12.578999 41 H 11.211393 9.484416 12.144821 10.563645 11.854728 42 H 9.182248 8.519821 10.300018 9.712306 10.546063 43 H 2.919665 4.319345 4.254878 5.319399 5.297116 44 H 9.628510 8.158894 10.340852 8.982254 10.048145 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346618 3.260654 0.000000 34 H 9.978209 2.602794 1.779958 0.000000 35 H 8.251220 3.058823 4.252130 4.736966 0.000000 36 H 9.983264 2.498962 4.712841 4.525487 1.776459 37 H 9.042095 2.476304 4.854058 4.871678 1.774444 38 H 8.703404 4.031756 2.589333 3.459933 3.477964 39 H 10.522041 4.307742 4.524258 4.585403 3.528845 40 H 13.936289 4.492666 6.144200 4.648950 6.446945 41 H 12.999024 5.794684 6.597298 6.122061 5.549796 42 H 11.818894 4.889784 3.589309 2.545014 6.822213 43 H 6.631451 5.145563 4.654391 5.370180 5.918756 44 H 11.027801 6.955231 4.763434 5.186011 7.107037 45 H 4.580329 6.837411 5.915445 7.075703 6.690375 46 H 4.597038 5.568316 4.474391 5.998666 3.809701 47 H 2.673509 8.950705 7.707190 9.120145 8.182301 48 H 2.674384 8.044789 6.687181 8.335656 6.072900 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978531 4.812851 0.000000 39 H 3.147075 4.691988 2.415590 0.000000 40 H 4.946894 6.145425 6.049636 4.949997 0.000000 41 H 4.506561 6.274900 4.770413 2.500500 4.298466 42 H 6.392495 7.163937 4.507647 5.346092 4.635644 43 H 6.816074 5.598824 6.649530 8.330686 9.346461 44 H 7.242023 8.324912 3.666387 4.653238 7.098189 45 H 7.995426 6.727312 7.455608 9.302912 11.180938 46 H 5.518149 4.924134 4.365739 5.997820 9.479410 47 H 9.726713 8.522522 8.817015 10.741552 13.283023 48 H 7.835577 7.201559 6.436670 8.065913 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217496 0.000000 43 H 10.472022 7.596076 0.000000 44 H 5.778461 4.165006 9.283873 0.000000 45 H 11.649222 9.215995 2.257413 10.094359 0.000000 46 H 8.466155 7.973196 4.789493 7.416633 4.295727 47 H 13.195567 11.109148 4.704661 11.264608 2.453955 48 H 10.508243 10.125096 6.341302 8.960134 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5466479107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000001 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2446 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2625 2173. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000428 -0.000002490 -0.000002076 2 9 0.000000436 -0.000001771 -0.000000506 3 9 -0.000000166 0.000001136 0.000000417 4 8 -0.000000246 0.000001166 0.000000389 5 7 -0.000000090 -0.000000739 0.000002388 6 7 0.000000523 0.000000054 -0.000001312 7 7 -0.000000054 0.000000351 0.000002817 8 7 0.000000068 -0.000000717 0.000004361 9 7 -0.000000187 0.000002035 -0.000000657 10 6 0.000000187 -0.000000043 0.000000161 11 6 -0.000000054 -0.000000048 -0.000001214 12 6 0.000000075 -0.000000911 0.000001144 13 6 -0.000000110 0.000000426 -0.000000098 14 6 0.000000004 0.000000703 -0.000002341 15 6 0.000000091 -0.000001181 -0.000000919 16 6 -0.000000113 -0.000000868 0.000000416 17 6 -0.000000311 0.000001601 0.000000522 18 6 -0.000000098 -0.000001045 -0.000001491 19 6 0.000000331 -0.000000337 0.000000186 20 6 -0.000000564 0.000001791 0.000000655 21 6 0.000000230 -0.000001719 0.000003596 22 6 0.000000754 -0.000002242 -0.000001529 23 6 -0.000000203 0.000000945 -0.000000176 24 6 0.000000227 -0.000000329 -0.000001190 25 6 -0.000000231 0.000000049 0.000004316 26 6 0.000000217 -0.000001116 -0.000001432 27 6 -0.000000263 0.000000941 -0.000000773 28 6 0.000000150 -0.000000506 -0.000001093 29 6 -0.000000299 0.000001551 -0.000000667 30 6 -0.000000019 0.000000911 -0.000001007 31 6 -0.000000435 0.000001359 -0.000000650 32 1 0.000000205 -0.000001055 -0.000001615 33 1 0.000000133 -0.000001162 0.000001188 34 1 0.000000319 -0.000002108 0.000000843 35 1 -0.000000241 0.000001682 -0.000001908 36 1 -0.000000174 0.000001292 -0.000002196 37 1 -0.000000022 0.000000592 -0.000003201 38 1 -0.000000235 0.000001274 0.000001536 39 1 -0.000000436 0.000002296 0.000000730 40 1 0.000000160 -0.000001179 -0.000000253 41 1 -0.000000572 0.000002835 0.000000786 42 1 0.000000277 -0.000002388 0.000003037 43 1 0.000000635 -0.000003010 -0.000001844 44 1 -0.000000327 0.000000929 0.000004946 45 1 0.000000439 -0.000002039 -0.000001859 46 1 -0.000000242 0.000001479 -0.000000565 47 1 0.000000275 -0.000000979 -0.000001530 48 1 -0.000000470 0.000002580 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000080 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= -6.32D-11 DEPred=-1.99D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00094 0.00244 0.00292 0.00357 0.00544 Eigenvalues --- 0.00560 0.00980 0.01226 0.01495 0.01560 Eigenvalues --- 0.01820 0.01934 0.01967 0.02069 0.02081 Eigenvalues --- 0.02136 0.02145 0.02167 0.02176 0.02192 Eigenvalues --- 0.02199 0.02208 0.02211 0.02236 0.02242 Eigenvalues --- 0.02253 0.02270 0.02278 0.02307 0.02472 Eigenvalues --- 0.02520 0.02606 0.02895 0.03206 0.03888 Eigenvalues --- 0.04836 0.04957 0.05516 0.05617 0.05695 Eigenvalues --- 0.05813 0.05853 0.06515 0.06672 0.06805 Eigenvalues --- 0.07513 0.08115 0.08547 0.09342 0.12324 Eigenvalues --- 0.14362 0.14622 0.15741 0.15967 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16014 Eigenvalues --- 0.16064 0.16070 0.16142 0.16900 0.17416 Eigenvalues --- 0.17664 0.18923 0.20092 0.21992 0.22314 Eigenvalues --- 0.22736 0.23041 0.23395 0.23840 0.24171 Eigenvalues --- 0.24374 0.24701 0.24888 0.24961 0.25015 Eigenvalues --- 0.25094 0.25706 0.25878 0.26543 0.27374 Eigenvalues --- 0.28478 0.28742 0.29630 0.30368 0.31455 Eigenvalues --- 0.32614 0.32987 0.34008 0.34448 0.34494 Eigenvalues --- 0.34524 0.34653 0.34812 0.35091 0.35240 Eigenvalues --- 0.35402 0.35412 0.35453 0.35510 0.35549 Eigenvalues --- 0.35611 0.35640 0.35787 0.35948 0.36026 Eigenvalues --- 0.36463 0.41322 0.42069 0.42483 0.42679 Eigenvalues --- 0.42959 0.44724 0.45142 0.45818 0.46163 Eigenvalues --- 0.46708 0.46938 0.47570 0.47688 0.47806 Eigenvalues --- 0.48718 0.48962 0.49296 0.50325 0.52632 Eigenvalues --- 0.53571 0.54172 0.56234 0.57085 0.61411 Eigenvalues --- 0.64329 0.66797 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.58988853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.38312548D-04 Quartic linear search produced a step of -0.12683. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 0.00000 0.00000 1.91958 A13 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 -0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 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-0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.505230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747957 -1.706848 2.571224 2 9 0 -3.564576 -1.105315 1.741166 3 9 0 -7.000121 -1.093543 -1.430115 4 8 0 -0.861764 0.275503 -1.258412 5 7 0 -2.122327 2.034150 0.721375 6 7 0 1.547180 -1.025370 0.236491 7 7 0 -1.818848 2.733235 -0.392161 8 7 0 -3.501204 3.733157 0.724251 9 7 0 8.640354 0.951366 -1.672353 10 6 0 -1.551567 -0.213991 -0.138207 11 6 0 -0.886391 -1.566792 0.263294 12 6 0 -1.423473 0.801876 1.019805 13 6 0 -3.028289 -0.454897 -0.473744 14 6 0 -0.802932 -2.518175 -0.931483 15 6 0 0.476652 -1.387741 0.874409 16 6 0 -3.962205 -0.885178 0.468900 17 6 0 -3.505760 -0.253414 -1.770224 18 6 0 2.647607 -0.971218 1.061111 19 6 0 -5.297946 -1.106814 0.179752 20 6 0 -4.837850 -0.462836 -2.111800 21 6 0 -3.127397 2.640791 1.370093 22 6 0 2.399828 -1.308806 2.368525 23 6 0 -5.713294 -0.886428 -1.124706 24 6 0 3.942201 -0.567594 0.494655 25 6 0 -2.675544 3.740229 -0.346800 26 6 0 5.121666 -0.596191 1.253068 27 6 0 4.007548 -0.140597 -0.839270 28 6 0 6.330178 -0.206320 0.701533 29 6 0 5.211350 0.250916 -1.402124 30 6 0 6.381982 0.221112 -0.632910 31 6 0 7.627038 0.623654 -1.206358 32 1 0 -1.531032 -2.011373 1.028002 33 1 0 -0.364686 1.030368 1.166987 34 1 0 -1.837382 0.404584 1.946610 35 1 0 -0.144509 -2.104940 -1.696919 36 1 0 -1.792988 -2.678371 -1.366011 37 1 0 -0.405614 -3.485367 -0.612992 38 1 0 -1.054408 1.230742 -1.320737 39 1 0 -2.797392 0.069858 -2.524663 40 1 0 -5.986401 -1.439303 0.947386 41 1 0 -5.196537 -0.303462 -3.122355 42 1 0 -3.542032 2.262147 2.294072 43 1 0 3.082643 -1.341056 3.205502 44 1 0 -2.695565 4.502741 -1.113348 45 1 0 5.102689 -0.932076 2.284600 46 1 0 3.095831 -0.119868 -1.425671 47 1 0 7.237142 -0.233049 1.295980 48 1 0 5.251785 0.581321 -2.434655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432695 0.000000 3 F 8.741829 4.675482 0.000000 4 O 4.602937 4.267238 6.291518 0.000000 5 N 5.065130 3.602263 6.180959 2.932817 0.000000 6 N 2.560107 5.329211 8.708536 3.119298 4.802193 7 N 5.923215 4.725793 6.524352 2.776121 1.349364 8 N 7.145652 4.944587 6.338829 4.780478 2.188135 9 N 9.346870 12.839095 15.775449 9.535113 11.078702 10 C 3.854536 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093500 6.361548 2.389611 3.834599 12 C 3.662746 2.956698 6.379164 2.404757 1.447742 13 C 5.009915 2.369910 4.134969 2.417234 2.905930 14 C 3.915670 4.094619 6.378351 2.813357 5.019602 15 C 1.747746 4.142772 7.829402 3.017725 4.299703 16 C 5.223078 1.351011 3.588678 3.734103 3.459967 17 C 6.249380 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250734 9.964930 4.387503 5.648002 19 C 6.529328 2.332935 2.342915 4.864034 4.499285 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946684 3.789741 6.065016 4.199609 1.341273 22 C 1.711199 6.000759 10.140762 5.128615 5.859893 23 C 7.488709 3.588611 1.338692 4.990522 4.983256 24 C 3.976586 7.628541 11.122760 5.182870 6.602952 25 C 7.064409 5.350633 6.575780 4.015615 2.087523 26 C 4.701109 8.714829 12.425158 6.547428 7.725077 27 C 4.970869 8.057691 11.064628 4.904999 6.688834 28 C 6.075238 9.989754 13.528783 7.469776 8.744423 29 C 6.288260 9.420006 12.285291 6.074863 7.840407 30 C 6.762081 10.311627 13.470135 7.270905 8.800253 31 C 8.186765 11.701686 14.729311 8.496097 10.037717 32 H 2.769127 2.337700 6.065945 3.302334 4.099988 33 H 3.271423 3.889746 7.435385 2.588334 2.072547 34 H 3.395919 2.303303 6.348271 3.352709 2.058611 35 H 4.378586 4.951418 6.934950 2.524530 5.185747 36 H 4.785612 3.907374 5.443347 3.099052 5.164639 37 H 3.825322 4.602798 7.062297 3.843017 5.932344 38 H 5.198588 4.597104 6.384808 0.976462 2.440520 39 H 6.457108 4.490757 4.496051 2.322140 3.853689 40 H 6.932533 2.570383 2.607622 5.836781 5.200675 41 H 8.350051 5.192312 2.596309 4.753919 5.448803 42 H 5.850961 3.412626 6.090042 4.873472 2.130944 43 H 2.446808 6.810680 11.100105 6.172368 6.682410 44 H 7.999558 6.352459 7.067386 4.610143 3.128699 45 H 4.432393 8.686012 12.661089 7.041723 7.965112 46 H 4.899611 7.440496 10.142796 3.980810 6.039765 47 H 6.775533 10.846020 14.521422 8.507398 9.647280 48 H 7.111892 9.900023 12.406591 6.233182 8.151611 6 7 8 9 10 6 N 0.000000 7 N 5.084532 0.000000 8 N 6.954688 2.253119 0.000000 9 N 7.606857 10.686854 12.684617 0.000000 10 C 3.225054 2.970197 4.486078 10.372411 0.000000 11 C 2.493216 4.448519 5.927831 10.042246 1.560042 12 C 3.574520 2.424895 3.605097 10.418765 1.545763 13 C 4.665275 3.410804 4.381625 11.814037 1.533404 14 C 3.019216 5.375896 7.007230 10.087728 2.549315 15 C 1.297799 4.884256 6.486099 8.865858 2.552793 16 C 5.516067 4.292822 4.648305 12.914424 2.574927 17 C 5.491359 3.696593 4.702677 12.206111 2.546351 18 C 1.376179 5.981989 7.749354 6.861572 4.432247 19 C 6.845846 5.213173 5.191346 14.210650 3.864399 20 C 6.826384 4.720847 5.237954 13.559316 3.841438 21 C 6.047931 2.196903 1.322916 12.271535 3.592769 22 C 2.313636 6.461943 7.933928 7.770536 4.805814 23 C 7.388279 5.367056 5.445415 14.481182 4.329588 24 C 2.452006 6.698627 8.599620 5.392198 5.541393 25 C 6.393948 1.322884 1.352374 11.729637 4.116150 26 C 3.740932 7.871632 9.663167 4.830547 6.827427 27 C 2.827277 6.511966 8.592551 4.832112 5.603627 28 C 4.874851 8.731768 10.591321 3.508915 7.926356 29 C 4.211900 7.523670 9.620607 3.510231 6.895699 30 C 5.068025 8.580346 10.576092 2.591130 7.960857 31 C 6.462643 9.712775 11.714693 1.162478 9.278436 32 H 3.327775 4.960948 6.080581 10.932833 2.142673 33 H 2.957553 2.728605 4.163992 9.442395 2.158854 34 H 4.052720 3.300425 3.916869 11.098594 2.193350 35 H 2.786639 5.283345 7.156315 9.301366 2.825789 36 H 4.056741 5.498593 6.956643 11.050948 2.763866 37 H 3.253707 6.380987 7.967307 10.130961 3.498647 38 H 3.779321 1.924605 4.053501 9.705157 1.932045 39 H 5.262965 3.549463 4.946772 11.503282 2.706995 40 H 7.578361 6.047557 5.742850 15.050591 4.727330 41 H 7.568403 5.299459 5.827935 13.969132 4.711577 42 H 6.398554 3.226009 2.151714 12.878711 4.001148 43 H 3.357428 7.318992 8.674750 7.741887 5.824651 44 H 7.098097 2.102355 2.148974 11.892342 4.950474 45 H 4.104277 8.276909 9.910906 5.632042 7.117918 46 H 2.445615 5.776020 7.936551 5.652445 4.823352 47 H 5.841742 9.677790 11.461664 3.490393 8.904979 48 H 4.841547 7.667879 9.824846 3.492912 7.224389 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529571 3.900684 3.069015 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822140 4.485584 17 C 3.566686 3.637831 1.396221 3.624625 4.913287 18 C 3.671561 4.440637 5.902386 4.274311 2.218421 19 C 4.436256 4.400037 2.450182 4.840653 5.823010 20 C 4.740655 4.802542 2.440860 4.679543 6.165778 21 C 4.893962 2.531337 3.604558 6.108627 5.428070 22 C 3.911239 4.570739 6.186446 4.755029 2.436641 23 C 5.068376 5.084473 2.796288 5.177991 6.524049 24 C 4.936317 5.562526 7.038340 5.324935 3.581464 25 C 5.633626 3.474077 4.211843 6.558670 6.141967 26 C 6.165912 6.696853 8.332083 6.600542 4.727165 27 C 5.215392 5.817250 7.052332 5.366759 4.118165 28 C 7.356752 7.825398 9.435251 7.674156 5.974061 29 C 6.577243 7.084502 8.321761 6.637843 5.503195 30 C 7.538503 7.999617 9.435863 7.695182 6.303438 31 C 8.912710 9.321980 10.734802 9.000613 7.713839 32 H 1.094529 2.815316 2.630520 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145817 2.576956 34 H 2.761206 1.090013 2.831092 4.230370 3.117178 35 H 2.163891 4.179224 3.540478 1.090952 2.740792 36 H 2.170751 4.235655 2.695542 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718601 38 H 3.219251 2.407960 2.730381 3.777451 3.744231 39 H 3.755429 3.871273 2.129542 3.635107 4.939397 40 H 5.147265 5.084136 3.426236 5.618048 6.463671 41 H 5.624587 5.710978 3.426277 5.385967 7.023878 42 H 5.083036 2.871313 3.912424 6.384227 5.611323 43 H 4.945783 5.447431 7.187880 5.796374 3.496764 44 H 6.481318 4.457013 5.009788 7.273816 6.979392 45 H 6.352764 6.870013 8.599358 6.909071 4.857621 46 H 4.561171 5.220543 6.206710 4.603960 3.709173 47 H 8.296812 8.726602 10.419223 8.650213 6.871336 48 H 7.040634 7.519376 8.571963 6.966061 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636847 6.811433 0.000000 19 C 1.384533 2.782557 7.995435 0.000000 20 C 2.757741 1.391041 8.146034 2.424377 0.000000 21 C 3.733834 4.287327 6.818559 4.491407 4.968071 22 C 6.653082 7.288283 1.372840 8.005451 8.554119 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910826 7.791053 1.469612 9.261222 9.159360 25 C 4.869831 4.320252 7.246784 5.536070 5.045447 26 C 9.122234 9.148238 2.509673 10.487185 10.513423 27 C 8.110652 7.571605 2.480084 9.410855 8.942272 28 C 10.317370 10.141867 3.778319 11.674605 11.519786 29 C 9.431095 8.739442 3.759510 10.714059 10.099480 30 C 10.461361 9.964241 4.270470 11.783230 11.337527 31 C 11.806507 11.181519 5.699102 13.113772 12.544867 32 H 2.737063 3.849680 4.306280 3.965777 4.815741 33 H 4.135068 4.487945 3.618213 5.466190 5.743631 34 H 2.891710 4.126900 4.774103 4.169127 5.121124 35 H 4.555590 3.838168 4.085090 5.574590 4.989597 36 H 3.359753 2.996229 5.340803 4.140519 3.838747 37 H 4.536608 4.625539 4.294848 5.497351 5.570173 38 H 4.016865 2.900670 4.922067 5.071809 4.220002 39 H 3.351165 1.084190 6.602244 3.866676 2.148881 40 H 2.152527 3.865917 8.647435 1.083412 3.410466 41 H 3.841755 2.165523 8.915037 3.399936 1.084103 42 H 3.662438 4.779944 7.091295 4.347813 5.340073 43 H 7.571439 8.327536 2.219110 8.913153 9.580144 44 H 5.756524 4.869180 7.952483 6.317563 5.499386 45 H 9.245067 9.539788 2.743334 10.612922 10.879467 46 H 7.347855 6.611925 2.666418 8.602728 7.970676 47 H 11.248765 11.171927 4.654448 12.614985 12.548752 48 H 9.771329 8.822293 4.627364 10.999170 10.148657 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035093 8.843293 0.000000 24 C 7.812768 2.537656 9.795539 0.000000 25 C 2.088218 7.656706 5.589187 7.941029 0.000000 26 C 8.862211 3.026626 11.096595 1.402549 9.064249 27 C 7.970247 3.773516 9.753590 1.402124 7.743840 28 C 9.899431 4.409307 12.200120 2.423994 9.888240 29 C 9.106667 4.955318 10.987191 2.424555 8.688619 30 C 10.014746 5.216014 12.155830 2.801069 9.721359 31 C 11.241210 6.621020 13.425777 4.229720 10.797920 32 H 4.930318 4.212157 4.836421 5.685529 6.023364 33 H 3.204260 3.815491 6.126466 4.642714 3.869750 34 H 2.645209 4.589953 5.111007 6.037954 4.133856 35 H 6.389534 4.861616 5.729186 4.885450 6.511141 36 H 6.128653 5.779461 4.317185 6.388259 6.558667 37 H 6.990747 4.636525 5.931932 5.351988 7.578435 38 H 3.677783 5.656121 5.121139 5.612109 3.142318 39 H 4.678432 7.270151 3.372959 7.412472 4.269608 40 H 4.999975 8.506792 2.161903 9.977073 6.282056 41 H 5.756045 9.426836 2.144175 9.832043 5.514575 42 H 1.081217 6.932745 5.129907 8.201164 3.147972 43 H 7.601870 1.080651 9.814576 2.947164 8.461384 44 H 3.133818 8.477061 6.176566 8.506111 1.081398 45 H 9.018648 2.730279 11.340676 2.164135 9.447518 46 H 7.359762 4.036572 8.847535 2.145799 7.026598 47 H 10.755841 5.070228 13.190922 3.407444 10.804953 48 H 9.430176 5.897184 11.140163 3.408206 8.785237 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805277 6.136968 8.072386 7.515529 8.387992 33 H 5.723038 4.951026 6.824020 6.188704 7.029370 34 H 7.064764 6.497811 8.284470 7.805270 8.616584 35 H 6.221844 4.672663 7.160928 5.858514 7.009829 36 H 7.681633 6.353264 8.739084 7.592284 8.704859 37 H 6.510018 5.542083 7.605985 6.792114 7.733682 38 H 6.935852 5.266477 7.790175 6.342429 7.536070 39 H 8.799224 7.013704 9.684892 8.089055 9.373500 40 H 11.144210 10.235125 12.380581 11.565754 12.578998 41 H 11.211393 9.484418 12.144822 10.563647 11.854730 42 H 9.182235 8.519810 10.300002 9.712291 10.546046 43 H 2.919664 4.319344 4.254876 5.319397 5.297114 44 H 9.628506 8.158887 10.340846 8.982244 10.048136 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346606 3.260655 0.000000 34 H 9.978198 2.602795 1.779958 0.000000 35 H 8.251230 3.058823 4.252128 4.736964 0.000000 36 H 9.983273 2.498961 4.712841 4.525488 1.776459 37 H 9.042103 2.476305 4.854057 4.871677 1.774444 38 H 8.703398 4.031756 2.589332 3.459933 3.477960 39 H 10.522041 4.307739 4.524259 4.585405 3.528837 40 H 13.936288 4.492669 6.144199 4.648949 6.446947 41 H 12.999025 5.794683 6.597299 6.122063 5.549791 42 H 11.818874 4.889788 3.589307 2.545015 6.822215 43 H 6.631449 5.145564 4.654382 5.370168 5.918762 44 H 11.027788 6.955229 4.763434 5.186011 7.107031 45 H 4.580329 6.837410 5.915440 7.075696 6.690379 46 H 4.597038 5.568318 4.474382 5.998659 3.809709 47 H 2.673509 8.950705 7.707181 9.120135 8.182309 48 H 2.674384 8.044792 6.687168 8.335647 6.072910 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978532 4.812849 0.000000 39 H 3.147072 4.691983 2.415592 0.000000 40 H 4.946899 6.145433 6.049635 4.949997 0.000000 41 H 4.506560 6.274900 4.770414 2.500501 4.298466 42 H 6.392501 7.163941 4.507651 5.346104 4.635648 43 H 6.816077 5.598830 6.649524 8.330682 9.346458 44 H 7.242020 8.324909 3.666386 4.653239 7.098177 45 H 7.995427 6.727312 7.455606 9.302910 11.180936 46 H 5.518156 4.924138 4.365734 5.997820 9.479411 47 H 9.726718 8.522526 8.817011 10.741551 13.283021 48 H 7.835587 7.201567 6.436663 8.065913 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217509 0.000000 43 H 10.472019 7.596058 0.000000 44 H 5.778456 4.165007 9.283864 0.000000 45 H 11.649222 9.215983 2.257413 10.094357 0.000000 46 H 8.466157 7.973186 4.789492 7.416625 4.295727 47 H 13.195568 11.109130 4.704659 11.264601 2.453956 48 H 10.508245 10.125081 6.341300 8.960121 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471287222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1445 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2428 760. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000548 -0.000002559 -0.000001846 2 9 0.000000401 -0.000001854 -0.000000338 3 9 -0.000000186 0.000001128 0.000000367 4 8 -0.000000328 0.000001176 0.000000464 5 7 -0.000000242 -0.000000938 0.000002568 6 7 0.000000205 0.000000040 -0.000001272 7 7 -0.000000015 0.000000282 0.000003017 8 7 0.000000007 -0.000000912 0.000004447 9 7 -0.000000334 0.000001926 -0.000000612 10 6 0.000000068 0.000000067 0.000000108 11 6 0.000000103 -0.000000293 -0.000001260 12 6 0.000000250 -0.000000950 0.000001095 13 6 -0.000000119 0.000000352 0.000000154 14 6 -0.000000031 0.000000749 -0.000002256 15 6 0.000000118 -0.000000969 -0.000001170 16 6 -0.000000012 -0.000000656 -0.000000081 17 6 -0.000000242 0.000001585 0.000000609 18 6 0.000000083 -0.000001004 -0.000001436 19 6 0.000000240 -0.000000379 0.000000097 20 6 -0.000000435 0.000001846 0.000000575 21 6 0.000000309 -0.000001436 0.000003303 22 6 0.000000556 -0.000002218 -0.000001532 23 6 -0.000000242 0.000000845 0.000000179 24 6 0.000000164 -0.000000315 -0.000001223 25 6 -0.000000330 0.000000272 0.000004281 26 6 0.000000251 -0.000001058 -0.000001440 27 6 -0.000000179 0.000000943 -0.000000773 28 6 0.000000166 -0.000000450 -0.000001233 29 6 -0.000000289 0.000001551 -0.000000653 30 6 -0.000000156 0.000000829 -0.000000911 31 6 -0.000000201 0.000001492 -0.000000729 32 1 0.000000224 -0.000001045 -0.000001607 33 1 0.000000187 -0.000001188 0.000001226 34 1 0.000000323 -0.000002019 0.000000739 35 1 -0.000000227 0.000001629 -0.000001910 36 1 -0.000000138 0.000001281 -0.000002216 37 1 -0.000000018 0.000000557 -0.000003236 38 1 -0.000000267 0.000001243 0.000001519 39 1 -0.000000463 0.000002355 0.000000697 40 1 0.000000194 -0.000001180 -0.000000257 41 1 -0.000000583 0.000002842 0.000000744 42 1 0.000000345 -0.000002400 0.000002894 43 1 0.000000648 -0.000003068 -0.000001823 44 1 -0.000000346 0.000000963 0.000004975 45 1 0.000000461 -0.000002077 -0.000001799 46 1 -0.000000272 0.000001472 -0.000000598 47 1 0.000000261 -0.000001004 -0.000001524 48 1 -0.000000457 0.000002549 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001364 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 0.000000035 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= 6.18D-11 DEPred=-4.51D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00199 0.00284 0.00364 0.00559 Eigenvalues --- 0.00586 0.00981 0.01258 0.01499 0.01552 Eigenvalues --- 0.01819 0.01923 0.01973 0.02069 0.02080 Eigenvalues --- 0.02136 0.02146 0.02168 0.02176 0.02192 Eigenvalues --- 0.02196 0.02210 0.02211 0.02236 0.02242 Eigenvalues --- 0.02253 0.02270 0.02279 0.02303 0.02472 Eigenvalues --- 0.02520 0.02606 0.02894 0.03211 0.03894 Eigenvalues --- 0.04898 0.04962 0.05523 0.05621 0.05695 Eigenvalues --- 0.05814 0.05855 0.06513 0.06668 0.06816 Eigenvalues --- 0.07532 0.08141 0.08551 0.09349 0.12489 Eigenvalues --- 0.14521 0.14793 0.15773 0.15966 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16015 Eigenvalues --- 0.16072 0.16076 0.16160 0.16914 0.17408 Eigenvalues --- 0.17673 0.18940 0.20187 0.21991 0.22316 Eigenvalues --- 0.22771 0.23060 0.23419 0.23947 0.24195 Eigenvalues --- 0.24379 0.24701 0.24926 0.24996 0.25024 Eigenvalues --- 0.25085 0.25707 0.25880 0.26536 0.27347 Eigenvalues --- 0.28520 0.28790 0.29631 0.30385 0.31497 Eigenvalues --- 0.32641 0.33083 0.33970 0.34451 0.34497 Eigenvalues --- 0.34513 0.34652 0.34812 0.35108 0.35281 Eigenvalues --- 0.35409 0.35415 0.35463 0.35521 0.35550 Eigenvalues --- 0.35611 0.35640 0.35797 0.35940 0.36030 Eigenvalues --- 0.36421 0.41375 0.42063 0.42507 0.42683 Eigenvalues --- 0.42965 0.44802 0.45159 0.45813 0.46129 Eigenvalues --- 0.46725 0.46937 0.47608 0.47692 0.47825 Eigenvalues --- 0.48663 0.48959 0.49292 0.50352 0.52814 Eigenvalues --- 0.53582 0.54153 0.56363 0.57066 0.61320 Eigenvalues --- 0.64502 0.66702 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.81361973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.24795258D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16580 D54 1.12585 0.00000 0.00000 0.00001 0.00001 1.12586 D55 -0.97616 0.00000 0.00000 0.00001 0.00001 -0.97615 D56 -3.06592 0.00000 0.00000 0.00001 0.00001 -3.06591 D57 -1.06802 0.00000 0.00000 0.00001 0.00001 -1.06801 D58 3.11315 0.00000 0.00000 0.00001 0.00001 3.11316 D59 1.02339 0.00000 0.00000 0.00001 0.00001 1.02340 D60 -3.11752 0.00000 0.00000 0.00001 0.00001 -3.11751 D61 1.06366 0.00000 0.00000 0.00001 0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92637 0.00000 0.00000 0.00003 0.00003 1.92640 D64 -1.24226 0.00000 0.00000 0.00003 0.00003 -1.24223 D65 -2.17901 0.00000 0.00000 0.00003 0.00003 -2.17898 D66 0.93555 0.00000 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0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13584 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04978 -0.00000 0.00000 -0.00003 -0.00003 -3.04981 D90 0.09236 -0.00000 0.00000 -0.00003 -0.00003 0.09233 D91 0.09605 -0.00000 0.00000 -0.00004 -0.00004 0.09602 D92 -3.04499 -0.00000 0.00000 -0.00004 -0.00004 -3.04503 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00000 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0.00000 -0.00279 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000027 0.000004 NO Predicted change in Energy=-1.094285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706908 2.571206 2 9 0 -3.564564 -1.105310 1.741172 3 9 0 -7.000137 -1.093525 -1.430079 4 8 0 -0.861770 0.275484 -1.258433 5 7 0 -2.122303 2.034147 0.721358 6 7 0 1.547173 -1.025369 0.236490 7 7 0 -1.818827 2.733225 -0.392184 8 7 0 -3.501158 3.733173 0.724245 9 7 0 8.640339 0.951417 -1.672328 10 6 0 -1.551566 -0.214001 -0.138220 11 6 0 -0.886396 -1.566804 0.263282 12 6 0 -1.423457 0.801869 1.019787 13 6 0 -3.028292 -0.454900 -0.473744 14 6 0 -0.802940 -2.518190 -0.931493 15 6 0 0.476647 -1.387760 0.874400 16 6 0 -3.962203 -0.885174 0.468909 17 6 0 -3.505773 -0.253417 -1.770220 18 6 0 2.647600 -0.971232 1.061109 19 6 0 -5.297947 -1.106803 0.179773 20 6 0 -4.837867 -0.462832 -2.111784 21 6 0 -3.127356 2.640805 1.370086 22 6 0 2.399825 -1.308854 2.368515 23 6 0 -5.713306 -0.886417 -1.124682 24 6 0 3.942193 -0.567591 0.494661 25 6 0 -2.675510 3.740230 -0.346816 26 6 0 5.121653 -0.596165 1.253082 27 6 0 4.007542 -0.140602 -0.839266 28 6 0 6.330163 -0.206282 0.701551 29 6 0 5.211342 0.250924 -1.402116 30 6 0 6.381970 0.221141 -0.632894 31 6 0 7.627024 0.623695 -1.206337 32 1 0 -1.531041 -2.011382 1.027990 33 1 0 -0.364667 1.030353 1.166964 34 1 0 -1.837365 0.404583 1.946595 35 1 0 -0.144506 -2.104963 -1.696924 36 1 0 -1.792995 -2.678374 -1.366028 37 1 0 -0.405636 -3.485386 -0.612998 38 1 0 -1.054405 1.230725 -1.320758 39 1 0 -2.797409 0.069850 -2.524665 40 1 0 -5.986398 -1.439286 0.947413 41 1 0 -5.196563 -0.303458 -3.122336 42 1 0 -3.541986 2.262169 2.294071 43 1 0 3.082640 -1.341126 3.205490 44 1 0 -2.695529 4.502740 -1.113367 45 1 0 5.102674 -0.932040 2.284617 46 1 0 3.095828 -0.119891 -1.425674 47 1 0 7.237123 -0.232992 1.296004 48 1 0 5.251780 0.581320 -2.434649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602959 4.267238 6.291518 0.000000 5 N 5.065157 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708536 3.119297 4.802165 7 N 5.923245 4.725797 6.524355 2.776119 1.349364 8 N 7.145678 4.944601 6.338847 4.780481 2.188135 9 N 9.346871 12.839072 15.775454 9.535107 11.078651 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361548 2.389613 3.834599 12 C 3.662772 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369910 4.134969 2.417234 2.905932 14 C 3.915656 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142760 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964929 4.387511 5.647983 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651439 21 C 5.946708 3.789754 6.065029 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128633 5.859900 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182873 6.602920 25 C 7.064438 5.350643 6.575792 4.015615 2.087523 26 C 4.701110 8.714805 12.425156 6.547429 7.725035 27 C 4.970869 8.057674 11.064634 4.905000 6.688803 28 C 6.075239 9.989729 13.528782 7.469774 8.744375 29 C 6.288260 9.419988 12.285298 6.074861 7.840369 30 C 6.762082 10.311605 13.470138 7.270902 8.800207 31 C 8.186766 11.701663 14.729316 8.496092 10.037667 32 H 2.769123 2.337693 6.065936 3.302334 4.099990 33 H 3.271456 3.889744 7.435385 2.588337 2.072547 34 H 3.395941 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951425 6.934975 2.524533 5.185750 36 H 4.785602 3.907388 5.443361 3.099037 5.164637 37 H 3.825299 4.602794 7.062299 3.843018 5.932344 38 H 5.198613 4.597105 6.384811 0.976462 2.440518 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448803 42 H 5.850981 3.412642 6.090056 4.873475 2.130943 43 H 2.446807 6.810666 11.100099 6.172391 6.682426 44 H 7.999588 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041725 7.965070 46 H 4.899610 7.440483 10.142805 3.980813 6.039745 47 H 6.775535 10.845993 14.521420 8.507395 9.647228 48 H 7.111892 9.900007 12.406601 6.233178 8.151576 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954658 2.253119 0.000000 9 N 7.606857 10.686803 12.684544 0.000000 10 C 3.225044 2.970196 4.486082 10.372397 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574492 2.424895 3.605097 10.418725 1.545763 13 C 4.665271 3.410805 4.381635 11.814029 1.533405 14 C 3.019227 5.375894 7.007238 10.087742 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292825 4.648320 12.914412 2.574927 17 C 5.491362 3.696592 4.702688 12.206115 2.546351 18 C 1.376179 5.981976 7.749330 6.861572 4.432244 19 C 6.845839 5.213177 5.191364 14.210642 3.864400 20 C 6.826388 4.720848 5.237968 13.559324 3.841438 21 C 6.047900 2.196904 1.322916 12.271470 3.592773 22 C 2.313636 6.461957 7.933930 7.770538 4.805820 23 C 7.388278 5.367059 5.445433 14.481183 4.329588 24 C 2.452006 6.698599 8.599578 5.392198 5.541385 25 C 6.393921 1.322884 1.352374 11.729574 4.116152 26 C 3.740933 7.871595 9.663110 4.830547 6.827417 27 C 2.827274 6.511939 8.592513 4.832112 5.603618 28 C 4.874852 8.731723 10.591255 3.508915 7.926344 29 C 4.211898 7.523634 9.620557 3.510231 6.895688 30 C 5.068025 8.580302 10.576029 2.591131 7.960844 31 C 6.462643 9.712727 11.714624 1.162478 9.278423 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957517 2.728607 4.163989 9.442349 2.158854 34 H 4.052692 3.300425 3.916868 11.098554 2.193349 35 H 2.786645 5.283347 7.156325 9.301374 2.825794 36 H 4.056749 5.498585 6.956651 11.050957 2.763862 37 H 3.253733 6.380986 7.967312 10.130994 3.498647 38 H 3.779310 1.924603 4.053502 9.705136 1.932045 39 H 5.262972 3.549460 4.946778 11.503292 2.706995 40 H 7.578353 6.047562 5.742870 15.050579 4.727331 41 H 7.568411 5.299459 5.827947 13.969147 4.711577 42 H 6.398522 3.226009 2.151714 12.878643 4.001153 43 H 3.357428 7.319015 8.674761 7.741891 5.824661 44 H 7.098072 2.102355 2.148974 11.892277 4.950476 45 H 4.104281 8.276872 9.910847 5.632042 7.117909 46 H 2.445610 5.776003 7.936528 5.652445 4.823346 47 H 5.841744 9.677741 11.461590 3.490392 8.904966 48 H 4.841544 7.667845 9.824801 3.492912 7.224378 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822147 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570744 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178001 6.524047 24 C 4.936318 5.562498 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696819 8.332076 6.600557 4.727166 27 C 5.215390 5.817223 7.052330 5.366765 4.118164 28 C 7.356754 7.825360 9.435243 7.674172 5.974062 29 C 6.577241 7.084470 8.321757 6.637851 5.503194 30 C 7.538503 7.999581 9.435857 7.695195 6.303438 31 C 8.912710 9.321941 10.734795 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540494 1.090952 2.740788 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407959 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147263 5.084136 3.426236 5.618056 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912434 6.384236 5.611315 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869979 8.599350 6.909089 4.857624 46 H 4.561167 5.220523 6.206710 4.603960 3.709170 47 H 8.296815 8.726562 10.419214 8.650231 6.871337 48 H 7.040631 7.519346 8.571960 6.966066 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287335 6.818533 4.491422 4.968081 22 C 6.653075 7.288289 1.372841 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791058 1.469612 9.261214 9.159366 25 C 4.869840 4.320258 7.246767 5.536081 5.045456 26 C 9.122220 9.148241 2.509674 10.487173 10.513427 27 C 8.110644 7.571612 2.480084 9.410851 8.942281 28 C 10.317355 10.141869 3.778320 11.674593 11.519790 29 C 9.431086 8.739449 3.759510 10.714054 10.099489 30 C 10.461349 9.964245 4.270470 11.783222 11.337534 31 C 11.806495 11.181523 5.699102 13.113764 12.544875 32 H 2.737054 3.849674 4.306280 3.965768 4.815733 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121119 35 H 4.555604 3.838191 4.085089 5.574609 4.989623 36 H 3.359766 2.996231 5.340806 4.140534 3.838753 37 H 4.536607 4.625542 4.294864 5.497350 5.570177 38 H 4.016867 2.900672 4.922067 5.071812 4.220005 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662453 4.779952 7.091266 4.347830 5.340084 43 H 7.571432 8.327544 2.219110 8.913143 9.580148 44 H 5.756533 4.869187 7.952468 6.317575 5.499396 45 H 9.245052 9.539790 2.743336 10.612908 10.879469 46 H 7.347851 6.611935 2.666417 8.602727 7.970689 47 H 11.248749 11.171928 4.654449 12.614972 12.548755 48 H 9.771323 8.822301 4.627364 10.999168 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035106 8.843290 0.000000 24 C 7.812727 2.537657 9.795539 0.000000 25 C 2.088218 7.656716 5.589199 7.940995 0.000000 26 C 8.862156 3.026626 11.096591 1.402549 9.064201 27 C 7.970210 3.773517 9.753594 1.402124 7.743807 28 C 9.899369 4.409308 12.200117 2.423994 9.888183 29 C 9.106620 4.955320 10.987195 2.424555 8.688576 30 C 10.014688 5.216016 12.155831 2.801069 9.721305 31 C 11.241147 6.621022 13.425778 4.229721 10.797860 32 H 4.930324 4.212156 4.836413 5.685531 6.023366 33 H 3.204257 3.815499 6.126466 4.642678 3.869749 34 H 2.645209 4.589951 5.111002 6.037924 4.133856 35 H 6.389543 4.861605 5.729210 4.885454 6.511148 36 H 6.128662 5.779458 4.317198 6.388266 6.558666 37 H 6.990751 4.636520 5.931933 5.352013 7.578437 38 H 3.677784 5.656138 5.121142 5.612101 3.142318 39 H 4.678436 7.270164 3.372959 7.412483 4.269611 40 H 4.999991 8.506778 2.161903 9.977062 6.282069 41 H 5.756054 9.426843 2.144175 9.832054 5.514583 42 H 1.081217 6.932738 5.129922 8.201119 3.147972 43 H 7.601878 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477073 6.176578 8.506079 1.081399 45 H 9.018591 2.730279 11.340671 2.164135 9.447470 46 H 7.359738 4.036573 8.847542 2.145799 7.026579 47 H 10.755772 5.070229 13.190918 3.407444 10.804890 48 H 9.430134 5.897185 11.140170 3.408207 8.785197 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722996 4.950991 6.823974 6.188664 7.029326 34 H 7.064728 6.497783 8.284431 7.805238 8.616546 35 H 6.221852 4.672664 7.160937 5.858517 7.009836 36 H 7.681646 6.353266 8.739097 7.592287 8.704867 37 H 6.510051 5.542103 7.606020 6.792139 7.733713 38 H 6.935839 5.266468 7.790158 6.342414 7.536052 39 H 8.799233 7.013717 9.684900 8.089067 9.373510 40 H 11.144195 10.235118 12.380566 11.565746 12.578987 41 H 11.211402 9.484433 12.144833 10.563663 11.854743 42 H 9.182177 8.519770 10.299936 9.712243 10.545986 43 H 2.919664 4.319346 4.254878 5.319401 5.297117 44 H 9.628461 8.158856 10.340790 8.982201 10.048081 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346560 3.260658 0.000000 34 H 9.978158 2.602797 1.779958 0.000000 35 H 8.251238 3.058822 4.252121 4.736963 0.000000 36 H 9.983282 2.498964 4.712836 4.525490 1.776459 37 H 9.042136 2.476301 4.854054 4.871675 1.774444 38 H 8.703378 4.031755 2.589333 3.459932 3.477963 39 H 10.522050 4.307734 4.524260 4.585401 3.528861 40 H 13.936276 4.492660 6.144198 4.648945 6.446964 41 H 12.999040 5.794676 6.597300 6.122058 5.549819 42 H 11.818809 4.889795 3.589303 2.545015 6.822225 43 H 6.631452 5.145561 4.654399 5.370174 5.918749 44 H 11.027726 6.955230 4.763434 5.186011 7.107038 45 H 4.580329 6.837416 5.915399 7.075659 6.690390 46 H 4.597039 5.568314 4.474356 5.998638 3.809705 47 H 2.673509 8.950710 7.707134 9.120093 8.182319 48 H 2.674384 8.044789 6.687132 8.335617 6.072912 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691988 2.415593 0.000000 40 H 4.946916 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770416 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346109 4.635667 43 H 6.816071 5.598819 6.649548 8.330697 9.346444 44 H 7.242017 8.324911 3.666386 4.653242 7.098190 45 H 7.995444 6.727349 7.455595 9.302918 11.180918 46 H 5.518150 4.924149 4.365731 5.997836 9.479408 47 H 9.726733 8.522565 8.816992 10.741558 13.283004 48 H 7.835586 7.201587 6.436649 8.065926 11.908730 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472027 7.596058 0.000000 44 H 5.778465 4.165007 9.283886 0.000000 45 H 11.649229 9.215921 2.257409 10.094310 0.000000 46 H 8.466174 7.973160 4.789495 7.416608 4.295727 47 H 13.195577 11.109058 4.704660 11.264538 2.453955 48 H 10.508264 10.125037 6.341304 8.960081 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473246134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2528 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000535 -0.000002448 -0.000001769 2 9 0.000000352 -0.000001896 -0.000000217 3 9 -0.000000232 0.000001100 0.000000311 4 8 -0.000000235 0.000001147 0.000000499 5 7 0.000000107 -0.000000769 0.000002397 6 7 0.000000070 -0.000000257 -0.000001238 7 7 -0.000000213 0.000000347 0.000003208 8 7 -0.000000073 -0.000000775 0.000004435 9 7 -0.000000425 0.000001925 -0.000000557 10 6 -0.000000015 0.000000042 0.000000249 11 6 0.000000138 -0.000000287 -0.000001296 12 6 0.000000210 -0.000001108 0.000001180 13 6 -0.000000051 0.000000341 0.000000129 14 6 -0.000000080 0.000000888 -0.000002227 15 6 0.000000149 -0.000000881 -0.000001276 16 6 0.000000103 -0.000000595 -0.000000136 17 6 -0.000000331 0.000001568 0.000000501 18 6 0.000000308 -0.000000930 -0.000001317 19 6 0.000000017 -0.000000421 -0.000000009 20 6 -0.000000381 0.000001863 0.000000548 21 6 0.000000185 -0.000001571 0.000003242 22 6 0.000000469 -0.000002283 -0.000001671 23 6 -0.000000125 0.000000902 0.000000280 24 6 0.000000130 -0.000000357 -0.000001208 25 6 -0.000000133 0.000000128 0.000004166 26 6 0.000000215 -0.000001050 -0.000001466 27 6 -0.000000164 0.000000958 -0.000000785 28 6 0.000000086 -0.000000560 -0.000001127 29 6 -0.000000443 0.000001548 -0.000000725 30 6 -0.000000222 0.000000818 -0.000000838 31 6 0.000000069 0.000001547 -0.000000887 32 1 0.000000316 -0.000001080 -0.000001602 33 1 0.000000145 -0.000001170 0.000001174 34 1 0.000000356 -0.000001986 0.000000820 35 1 -0.000000230 0.000001627 -0.000001967 36 1 -0.000000145 0.000001251 -0.000002209 37 1 0.000000013 0.000000561 -0.000003259 38 1 -0.000000294 0.000001250 0.000001462 39 1 -0.000000490 0.000002346 0.000000677 40 1 0.000000240 -0.000001182 -0.000000190 41 1 -0.000000566 0.000002844 0.000000761 42 1 0.000000322 -0.000002390 0.000002973 43 1 0.000000653 -0.000003031 -0.000001804 44 1 -0.000000403 0.000000988 0.000005012 45 1 0.000000473 -0.000002059 -0.000001779 46 1 -0.000000240 0.000001521 -0.000000621 47 1 0.000000292 -0.000001014 -0.000001478 48 1 -0.000000462 0.000002591 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005012 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000034 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= -4.96D-11 DEPred=-1.09D-11 R= 4.53D+00 Trust test= 4.53D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00094 0.00185 0.00284 0.00366 0.00560 Eigenvalues --- 0.00569 0.00981 0.01246 0.01497 0.01559 Eigenvalues --- 0.01820 0.01925 0.01968 0.02069 0.02080 Eigenvalues --- 0.02136 0.02145 0.02165 0.02176 0.02192 Eigenvalues --- 0.02196 0.02208 0.02211 0.02235 0.02242 Eigenvalues --- 0.02253 0.02270 0.02278 0.02306 0.02473 Eigenvalues --- 0.02520 0.02603 0.02894 0.03222 0.03891 Eigenvalues --- 0.04894 0.04964 0.05522 0.05620 0.05697 Eigenvalues --- 0.05806 0.05854 0.06516 0.06665 0.06813 Eigenvalues --- 0.07534 0.08124 0.08549 0.09356 0.12478 Eigenvalues --- 0.14567 0.14777 0.15800 0.15966 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16068 0.16078 0.16161 0.16920 0.17437 Eigenvalues --- 0.17677 0.18924 0.20164 0.21987 0.22342 Eigenvalues --- 0.22759 0.23107 0.23442 0.23875 0.24190 Eigenvalues --- 0.24423 0.24714 0.24950 0.24990 0.25035 Eigenvalues --- 0.25111 0.25732 0.25878 0.26571 0.27366 Eigenvalues --- 0.28528 0.28785 0.29630 0.30545 0.31424 Eigenvalues --- 0.32568 0.33043 0.34166 0.34452 0.34497 Eigenvalues --- 0.34541 0.34654 0.34808 0.35108 0.35286 Eigenvalues --- 0.35407 0.35416 0.35467 0.35519 0.35551 Eigenvalues --- 0.35618 0.35641 0.35811 0.35938 0.36033 Eigenvalues --- 0.36479 0.41331 0.42037 0.42515 0.42863 Eigenvalues --- 0.42988 0.44944 0.45171 0.45815 0.46292 Eigenvalues --- 0.46762 0.47073 0.47603 0.47689 0.47839 Eigenvalues --- 0.48679 0.49002 0.49304 0.50384 0.52714 Eigenvalues --- 0.53560 0.54234 0.56403 0.57064 0.61310 Eigenvalues --- 0.64463 0.66772 1.26842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.16662118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.39012029D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 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2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98875 D11 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0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 -0.00001 -0.00001 -0.91715 D31 1.24912 -0.00000 0.00000 -0.00001 -0.00001 1.24911 D32 -2.98517 0.00000 0.00000 -0.00001 -0.00001 -2.98518 D33 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D34 -0.82147 -0.00000 0.00000 -0.00001 -0.00001 -0.82148 D35 1.22743 -0.00000 0.00000 -0.00001 -0.00001 1.22742 D36 1.17938 -0.00000 0.00000 -0.00001 -0.00001 1.17937 D37 -2.93754 -0.00000 0.00000 -0.00001 -0.00001 -2.93755 D38 -0.88864 -0.00000 0.00000 -0.00001 -0.00001 -0.88865 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 -0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 -0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 -0.00000 1.06366 D62 -1.02609 0.00000 0.00000 -0.00000 -0.00000 -1.02610 D63 1.92640 -0.00000 0.00000 -0.00002 -0.00002 1.92639 D64 -1.24223 -0.00000 0.00000 -0.00002 -0.00002 -1.24225 D65 -2.17898 -0.00000 0.00000 -0.00002 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-0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00168 D89 -3.04981 0.00000 0.00000 0.00005 0.00005 -3.04976 D90 0.09233 0.00000 0.00000 0.00005 0.00005 0.09237 D91 0.09602 0.00000 0.00000 0.00005 0.00005 0.09607 D92 -3.04503 0.00000 0.00000 0.00005 0.00005 -3.04498 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000029 0.000004 NO Predicted change in Energy=-7.135195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747959 -1.706862 2.571224 2 9 0 -3.564574 -1.105312 1.741169 3 9 0 -7.000124 -1.093546 -1.430108 4 8 0 -0.861765 0.275495 -1.258418 5 7 0 -2.122322 2.034151 0.721365 6 7 0 1.547177 -1.025365 0.236496 7 7 0 -1.818840 2.733233 -0.392172 8 7 0 -3.501194 3.733163 0.724238 9 7 0 8.640349 0.951377 -1.672351 10 6 0 -1.551567 -0.213993 -0.138209 11 6 0 -0.886392 -1.566793 0.263296 12 6 0 -1.423470 0.801877 1.019799 13 6 0 -3.028290 -0.454899 -0.473743 14 6 0 -0.802933 -2.518181 -0.931477 15 6 0 0.476651 -1.387742 0.874412 16 6 0 -3.962205 -0.885178 0.468903 17 6 0 -3.505762 -0.253418 -1.770223 18 6 0 2.647605 -0.971218 1.061114 19 6 0 -5.297945 -1.106814 0.179757 20 6 0 -4.837853 -0.462841 -2.111796 21 6 0 -3.127389 2.640798 1.370082 22 6 0 2.399829 -1.308817 2.368525 23 6 0 -5.713296 -0.886430 -1.124701 24 6 0 3.942199 -0.567591 0.494658 25 6 0 -2.675534 3.740230 -0.346814 26 6 0 5.121668 -0.596209 1.253064 27 6 0 4.007540 -0.140569 -0.839259 28 6 0 6.330179 -0.206336 0.701528 29 6 0 5.211341 0.250947 -1.402113 30 6 0 6.381977 0.221120 -0.632907 31 6 0 7.627033 0.623663 -1.206355 32 1 0 -1.531035 -2.011371 1.028005 33 1 0 -0.364683 1.030368 1.166982 34 1 0 -1.837380 0.404589 1.946604 35 1 0 -0.144503 -2.104952 -1.696911 36 1 0 -1.792987 -2.678372 -1.366010 37 1 0 -0.405622 -3.485374 -0.612981 38 1 0 -1.054406 1.230735 -1.320744 39 1 0 -2.797395 0.069852 -2.524663 40 1 0 -5.986400 -1.439301 0.947393 41 1 0 -5.196542 -0.303468 -3.122351 42 1 0 -3.542026 2.262156 2.294061 43 1 0 3.082645 -1.341073 3.205501 44 1 0 -2.695552 4.502741 -1.113363 45 1 0 5.102694 -0.932115 2.284589 46 1 0 3.095819 -0.119824 -1.425654 47 1 0 7.237146 -0.233082 1.295969 48 1 0 5.251773 0.581369 -2.434639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432696 0.000000 3 F 8.741830 4.675482 0.000000 4 O 4.602946 4.267239 6.291518 0.000000 5 N 5.065143 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329206 8.708534 3.119296 4.802183 7 N 5.923227 4.725798 6.524358 2.776121 1.349364 8 N 7.145665 4.944594 6.338836 4.780478 2.188135 9 N 9.346870 12.839090 15.775448 9.535110 11.078689 10 C 3.854543 2.894600 5.668279 1.403671 2.473617 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662758 2.956700 6.379164 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417233 2.905930 14 C 3.915664 4.094618 6.378353 2.813358 5.019602 15 C 1.747746 4.142769 7.829401 3.017727 4.299702 16 C 5.223079 1.351011 3.588678 3.734103 3.459969 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250730 9.964929 4.387505 5.647998 19 C 6.529328 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353275 4.133118 4.651439 21 C 5.946697 3.789746 6.065019 4.199609 1.341273 22 C 1.711199 6.000758 10.140762 5.128621 5.859900 23 C 7.488710 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628537 11.122759 5.182870 6.602944 25 C 7.064422 5.350639 6.575788 4.015615 2.087523 26 C 4.701109 8.714828 12.425159 6.547433 7.725081 27 C 4.970869 8.057682 11.064624 4.904991 6.688808 28 C 6.075238 9.989752 13.528783 7.469779 8.744423 29 C 6.288259 9.419997 12.285288 6.074855 7.840382 30 C 6.762081 10.311622 13.470134 7.270903 8.800241 31 C 8.186765 11.701681 14.729310 8.496095 10.037704 32 H 2.769126 2.337697 6.065942 3.302334 4.099988 33 H 3.271436 3.889747 7.435386 2.588336 2.072547 34 H 3.395932 2.303303 6.348268 3.352709 2.058610 35 H 4.378577 4.951420 6.934959 2.524534 5.185750 36 H 4.785608 3.907377 5.443349 3.099046 5.164637 37 H 3.825312 4.602792 7.062293 3.843019 5.932343 38 H 5.198597 4.597106 6.384811 0.976462 2.440519 39 H 6.457113 4.490757 4.496051 2.322139 3.853686 40 H 6.932532 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448802 42 H 5.850974 3.412630 6.090042 4.873472 2.130943 43 H 2.446808 6.810681 11.100106 6.172377 6.682421 44 H 7.999570 6.352465 7.067397 4.610143 3.128699 45 H 4.432394 8.686014 12.661091 7.041732 7.965128 46 H 4.899610 7.440484 10.142791 3.980794 6.039727 47 H 6.775534 10.846020 14.521424 8.507403 9.647288 48 H 7.111892 9.900012 12.406586 6.233169 8.151577 6 7 8 9 10 6 N 0.000000 7 N 5.084521 0.000000 8 N 6.954677 2.253119 0.000000 9 N 7.606857 10.686838 12.684598 0.000000 10 C 3.225049 2.970198 4.486079 10.372406 0.000000 11 C 2.493216 4.448519 5.927831 10.042246 1.560042 12 C 3.574510 2.424895 3.605097 10.418756 1.545763 13 C 4.665273 3.410807 4.381627 11.814033 1.533404 14 C 3.019219 5.375897 7.007232 10.087730 2.549315 15 C 1.297799 4.884255 6.486098 8.865858 2.552793 16 C 5.516064 4.292826 4.648311 12.914420 2.574927 17 C 5.491359 3.696595 4.702679 12.206110 2.546351 18 C 1.376179 5.981984 7.749349 6.861572 4.432247 19 C 6.845843 5.213179 5.191354 14.210647 3.864400 20 C 6.826384 4.720850 5.237957 13.559315 3.841438 21 C 6.047920 2.196903 1.322916 12.271520 3.592769 22 C 2.313636 6.461950 7.933934 7.770537 4.805818 23 C 7.388277 5.367061 5.445422 14.481180 4.329588 24 C 2.452006 6.698618 8.599609 5.392198 5.541391 25 C 6.393937 1.322884 1.352374 11.729618 4.116151 26 C 3.740931 7.871635 9.663170 4.830548 6.827429 27 C 2.827277 6.511938 8.592520 4.832112 5.603617 28 C 4.874850 8.731767 10.591320 3.508915 7.926356 29 C 4.211900 7.523641 9.620575 3.510231 6.895690 30 C 5.068025 8.580331 10.576075 2.591131 7.960852 31 C 6.462643 9.712760 11.714675 1.162478 9.278432 32 H 3.327775 4.960948 6.080581 10.932833 2.142672 33 H 2.957541 2.728605 4.163991 9.442385 2.158854 34 H 4.052712 3.300425 3.916868 11.098586 2.193349 35 H 2.786638 5.283350 7.156321 9.301363 2.825793 36 H 4.056742 5.498591 6.956643 11.050947 2.763864 37 H 3.253718 6.380989 7.967308 10.130973 3.498647 38 H 3.779315 1.924605 4.053501 9.705149 1.932046 39 H 5.262966 3.549463 4.946771 11.503282 2.706995 40 H 7.578358 6.047564 5.742859 15.050587 4.727331 41 H 7.568404 5.299462 5.827937 13.969133 4.711576 42 H 6.398544 3.226009 2.151714 12.878696 4.001148 43 H 3.357428 7.319001 8.674760 7.741889 5.824656 44 H 7.098086 2.102355 2.148974 11.892321 4.950476 45 H 4.104276 8.276924 9.910923 5.632043 7.117923 46 H 2.445616 5.775976 7.936506 5.652445 4.823337 47 H 5.841741 9.677797 11.461672 3.490393 8.904982 48 H 4.841547 7.667839 9.824802 3.492912 7.224377 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900684 3.069017 0.000000 15 C 1.504463 2.902762 3.869409 2.485249 0.000000 16 C 3.157134 3.097550 1.394962 3.822141 4.485582 17 C 3.566686 3.637830 1.396221 3.624628 4.913288 18 C 3.671561 4.440634 5.902385 4.274310 2.218421 19 C 4.436255 4.400038 2.450182 4.840654 5.823008 20 C 4.740655 4.802542 2.440860 4.679546 6.165779 21 C 4.893962 2.531337 3.604559 6.108628 5.428068 22 C 3.911239 4.570745 6.186448 4.755025 2.436641 23 C 5.068376 5.084474 2.796288 5.177993 6.524049 24 C 4.936317 5.562519 7.038338 5.324936 3.581464 25 C 5.633627 3.474077 4.211846 6.558671 6.141966 26 C 6.165911 6.696856 8.332084 6.600537 4.727164 27 C 5.215392 5.817230 7.052326 5.366767 4.118165 28 C 7.356751 7.825398 9.435252 7.674153 5.974060 29 C 6.577242 7.084483 8.321754 6.637850 5.503195 30 C 7.538502 7.999608 9.435860 7.695184 6.303438 31 C 8.912709 9.321970 10.734799 9.000615 7.713839 32 H 1.094529 2.815316 2.630518 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145817 2.576954 34 H 2.761205 1.090013 2.831089 4.230369 3.117176 35 H 2.163891 4.179226 3.540486 1.090952 2.740789 36 H 2.170751 4.235654 2.695542 1.093017 3.440418 37 H 2.163320 4.699203 4.010181 1.093050 2.718603 38 H 3.219251 2.407960 2.730383 3.777452 3.744231 39 H 3.755430 3.871272 2.129542 3.635111 4.939400 40 H 5.147263 5.084137 3.426236 5.618048 6.463668 41 H 5.624588 5.710978 3.426277 5.385970 7.023879 42 H 5.083036 2.871313 3.912423 6.384227 5.611321 43 H 4.945783 5.447440 7.187883 5.796369 3.496764 44 H 6.481319 4.457013 5.009792 7.273819 6.979392 45 H 6.352763 6.870025 8.599362 6.909061 4.857620 46 H 4.561171 5.220512 6.206699 4.603976 3.709173 47 H 8.296811 8.726608 10.419226 8.650207 6.871336 48 H 7.040634 7.519350 8.571954 6.966073 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636845 6.811434 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146035 2.424377 0.000000 21 C 3.733837 4.287326 6.818554 4.491412 4.968071 22 C 6.653083 7.288286 1.372840 8.005451 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910823 7.791053 1.469612 9.261220 9.159360 25 C 4.869837 4.320254 7.246779 5.536077 5.045452 26 C 9.122234 9.148241 2.509673 10.487185 10.513425 27 C 8.110645 7.571601 2.480084 9.410849 8.942269 28 C 10.317369 10.141869 3.778319 11.674604 11.519788 29 C 9.431088 8.739438 3.759510 10.714053 10.099477 30 C 10.461357 9.964240 4.270470 11.783227 11.337526 31 C 11.806504 11.181518 5.699102 13.113769 12.544867 32 H 2.737059 3.849679 4.306280 3.965774 4.815739 33 H 4.135069 4.487946 3.618209 5.466191 5.743632 34 H 2.891709 4.126897 4.774100 4.169125 5.121122 35 H 4.555595 3.838179 4.085085 5.574597 4.989609 36 H 3.359755 2.996229 5.340802 4.140522 3.838747 37 H 4.536604 4.625540 4.294854 5.497346 5.570173 38 H 4.016867 2.900671 4.922066 5.071812 4.220004 39 H 3.351164 1.084190 6.602246 3.866676 2.148881 40 H 2.152527 3.865917 8.647432 1.083412 3.410466 41 H 3.841755 2.165523 8.915038 3.399936 1.084103 42 H 3.662440 4.779941 7.091291 4.347816 5.340071 43 H 7.571441 8.327540 2.219110 8.913153 9.580147 44 H 5.756530 4.869184 7.952478 6.317572 5.499393 45 H 9.245070 9.539793 2.743334 10.612923 10.879471 46 H 7.347844 6.611917 2.666418 8.602719 7.970671 47 H 11.248766 11.171931 4.654448 12.614986 12.548755 48 H 9.771320 8.822286 4.627364 10.999163 10.148652 21 22 23 24 25 21 C 0.000000 22 C 6.866330 0.000000 23 C 5.035096 8.843294 0.000000 24 C 7.812759 2.537656 9.795538 0.000000 25 C 2.088218 7.656713 5.589194 7.941019 0.000000 26 C 8.862214 3.026627 11.096596 1.402549 9.064252 27 C 7.970220 3.773515 9.753586 1.402124 7.743809 28 C 9.899431 4.409307 12.200120 2.423994 9.888239 29 C 9.106639 4.955318 10.987187 2.424555 8.688587 30 C 10.014732 5.216015 12.155829 2.801069 9.721342 31 C 11.241195 6.621021 13.425775 4.229721 10.797902 32 H 4.930318 4.212157 4.836419 5.685530 6.023364 33 H 3.204260 3.815497 6.126467 4.642706 3.869749 34 H 2.645209 4.589959 5.111005 6.037948 4.133856 35 H 6.389538 4.861607 5.729195 4.885446 6.511147 36 H 6.128653 5.779459 4.317187 6.388258 6.558666 37 H 6.990746 4.636522 5.931928 5.351997 7.578436 38 H 3.677783 5.656127 5.121141 5.612105 3.142318 39 H 4.678429 7.270155 3.372959 7.412473 4.269608 40 H 4.999982 8.506790 2.161903 9.977070 6.282065 41 H 5.756045 9.426839 2.144175 9.832044 5.514579 42 H 1.081217 6.932751 5.129907 8.201155 3.147972 43 H 7.601880 1.080651 9.814577 2.947164 8.461395 44 H 3.133818 8.477067 6.176575 8.506100 1.081399 45 H 9.018664 2.730280 11.340679 2.164135 9.447535 46 H 7.359721 4.036571 8.847529 2.145799 7.026552 47 H 10.755849 5.070229 13.190924 3.407444 10.804961 48 H 9.430138 5.897183 11.140157 3.408207 8.785192 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805276 6.136969 8.072386 7.515530 8.387992 33 H 5.723041 4.951002 6.824020 6.188682 7.029360 34 H 7.064768 6.497793 8.284471 7.805254 8.616576 35 H 6.221833 4.672668 7.160918 5.858517 7.009826 36 H 7.681627 6.353269 8.739079 7.592287 8.704858 37 H 6.510017 5.542104 7.605987 6.792135 7.733693 38 H 6.935856 5.266459 7.790176 6.342411 7.536062 39 H 8.799228 7.013701 9.684895 8.089052 9.373500 40 H 11.144209 10.235119 12.380580 11.565748 12.578995 41 H 11.211396 9.484417 12.144825 10.563646 11.854730 42 H 9.182239 8.519785 10.300002 9.712265 10.546033 43 H 2.919666 4.319343 4.254878 5.319397 5.297114 44 H 9.628509 8.158854 10.340844 8.982209 10.048117 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346596 3.260655 0.000000 34 H 9.978190 2.602794 1.779958 0.000000 35 H 8.251228 3.058823 4.252128 4.736965 0.000000 36 H 9.983272 2.498963 4.712839 4.525487 1.776459 37 H 9.042114 2.476303 4.854057 4.871676 1.774444 38 H 8.703390 4.031756 2.589333 3.459933 3.477964 39 H 10.522041 4.307738 4.524259 4.585402 3.528850 40 H 13.936284 4.492665 6.144200 4.648948 6.446952 41 H 12.999026 5.794681 6.597299 6.122060 5.549804 42 H 11.818860 4.889787 3.589307 2.545015 6.822218 43 H 6.631450 5.145564 4.654391 5.370177 5.918752 44 H 11.027767 6.955229 4.763434 5.186011 7.107038 45 H 4.580330 6.837409 5.915454 7.075708 6.690363 46 H 4.597039 5.568319 4.474346 5.998633 3.809724 47 H 2.673509 8.950705 7.707188 9.120142 8.182296 48 H 2.674384 8.044792 6.687140 8.335624 6.072920 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978527 4.812851 0.000000 39 H 3.147070 4.691987 2.415592 0.000000 40 H 4.946902 6.145426 6.049637 4.949997 0.000000 41 H 4.506560 6.274900 4.770415 2.500501 4.298466 42 H 6.392502 7.163940 4.507650 5.346100 4.635652 43 H 6.816074 5.598824 6.649532 8.330688 9.346458 44 H 7.242019 8.324911 3.666386 4.653240 7.098187 45 H 7.995418 6.727302 7.455617 9.302916 11.180936 46 H 5.518166 4.924170 4.365705 5.997814 9.479403 47 H 9.726710 8.522523 8.817017 10.741556 13.283021 48 H 7.835594 7.201594 6.436639 8.065907 11.908727 41 42 43 44 45 41 H 0.000000 42 H 6.217506 0.000000 43 H 10.472023 7.596068 0.000000 44 H 5.778462 4.165007 9.283874 0.000000 45 H 11.649225 9.215999 2.257416 10.094374 0.000000 46 H 8.466153 7.973149 4.789491 7.416577 4.295727 47 H 13.195571 11.109139 4.704662 11.264609 2.453956 48 H 10.508242 10.125045 6.341299 8.960072 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470698379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1446 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3084 353. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000496 -0.000002585 -0.000001765 2 9 0.000000359 -0.000001809 -0.000000524 3 9 -0.000000254 0.000001123 0.000000331 4 8 -0.000000208 0.000001157 0.000000468 5 7 -0.000000010 -0.000000869 0.000002571 6 7 0.000000216 -0.000000073 -0.000001165 7 7 -0.000000139 0.000000265 0.000002929 8 7 0.000000105 -0.000000941 0.000004305 9 7 -0.000000315 0.000001968 -0.000000606 10 6 0.000000035 0.000000029 0.000000110 11 6 0.000000046 -0.000000245 -0.000001306 12 6 0.000000115 -0.000001024 0.000001081 13 6 -0.000000131 0.000000333 0.000000214 14 6 -0.000000047 0.000000800 -0.000002263 15 6 0.000000343 -0.000000908 -0.000001285 16 6 0.000000089 -0.000000727 0.000000257 17 6 -0.000000304 0.000001604 0.000000468 18 6 0.000000008 -0.000001031 -0.000001493 19 6 0.000000198 -0.000000364 0.000000043 20 6 -0.000000464 0.000001849 0.000000523 21 6 0.000000166 -0.000001402 0.000003277 22 6 0.000000584 -0.000002214 -0.000001611 23 6 -0.000000161 0.000000872 0.000000202 24 6 0.000000136 -0.000000355 -0.000001174 25 6 -0.000000333 0.000000333 0.000004410 26 6 0.000000306 -0.000001048 -0.000001464 27 6 -0.000000152 0.000000958 -0.000000841 28 6 0.000000143 -0.000000406 -0.000001382 29 6 -0.000000117 0.000001537 -0.000000575 30 6 -0.000000084 0.000000869 -0.000000935 31 6 -0.000000476 0.000001372 -0.000000629 32 1 0.000000230 -0.000001081 -0.000001582 33 1 0.000000220 -0.000001171 0.000001176 34 1 0.000000319 -0.000002055 0.000000852 35 1 -0.000000237 0.000001656 -0.000001926 36 1 -0.000000169 0.000001266 -0.000002202 37 1 0.000000002 0.000000579 -0.000003235 38 1 -0.000000301 0.000001245 0.000001544 39 1 -0.000000441 0.000002345 0.000000670 40 1 0.000000219 -0.000001174 -0.000000218 41 1 -0.000000568 0.000002844 0.000000757 42 1 0.000000343 -0.000002395 0.000002975 43 1 0.000000649 -0.000003032 -0.000001794 44 1 -0.000000353 0.000000933 0.000004998 45 1 0.000000454 -0.000002049 -0.000001779 46 1 -0.000000258 0.000001470 -0.000000602 47 1 0.000000231 -0.000000994 -0.000001501 48 1 -0.000000486 0.000002546 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001363 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 0.000000044 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -1.46D-11 DEPred=-7.14D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00208 0.00291 0.00361 0.00554 Eigenvalues --- 0.00565 0.00981 0.01239 0.01502 0.01558 Eigenvalues --- 0.01820 0.01933 0.01968 0.02070 0.02081 Eigenvalues --- 0.02136 0.02145 0.02168 0.02176 0.02193 Eigenvalues --- 0.02198 0.02208 0.02211 0.02238 0.02243 Eigenvalues --- 0.02253 0.02270 0.02279 0.02307 0.02476 Eigenvalues --- 0.02520 0.02608 0.02894 0.03208 0.03895 Eigenvalues --- 0.04865 0.04964 0.05521 0.05619 0.05695 Eigenvalues --- 0.05806 0.05854 0.06529 0.06664 0.06815 Eigenvalues --- 0.07534 0.08147 0.08553 0.09354 0.12410 Eigenvalues --- 0.14582 0.14667 0.15776 0.15966 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16060 0.16073 0.16160 0.16930 0.17436 Eigenvalues --- 0.17679 0.18903 0.20103 0.21990 0.22336 Eigenvalues --- 0.22752 0.23080 0.23425 0.23901 0.24205 Eigenvalues --- 0.24417 0.24719 0.24945 0.24986 0.25024 Eigenvalues --- 0.25104 0.25726 0.25880 0.26558 0.27365 Eigenvalues --- 0.28515 0.28730 0.29634 0.30462 0.31415 Eigenvalues --- 0.32604 0.33034 0.34131 0.34452 0.34497 Eigenvalues --- 0.34532 0.34672 0.34812 0.35110 0.35309 Eigenvalues --- 0.35404 0.35415 0.35460 0.35514 0.35550 Eigenvalues --- 0.35614 0.35646 0.35791 0.35936 0.36033 Eigenvalues --- 0.36468 0.41266 0.42013 0.42508 0.42726 Eigenvalues --- 0.42988 0.44857 0.45167 0.45818 0.46249 Eigenvalues --- 0.46753 0.47098 0.47595 0.47688 0.47818 Eigenvalues --- 0.48682 0.48986 0.49313 0.50351 0.52726 Eigenvalues --- 0.53645 0.54196 0.56352 0.57081 0.61324 Eigenvalues --- 0.64386 0.66764 1.26715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.17758753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02156418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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-0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 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0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.144779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706903 2.571202 2 9 0 -3.564564 -1.105321 1.741167 3 9 0 -7.000136 -1.093522 -1.430085 4 8 0 -0.861771 0.275495 -1.258429 5 7 0 -2.122308 2.034144 0.721371 6 7 0 1.547175 -1.025370 0.236485 7 7 0 -1.818835 2.733228 -0.392167 8 7 0 -3.501165 3.733168 0.724270 9 7 0 8.640346 0.951396 -1.672333 10 6 0 -1.551567 -0.213998 -0.138219 11 6 0 -0.886395 -1.566802 0.263274 12 6 0 -1.423460 0.801865 1.019794 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802937 -2.518180 -0.931507 15 6 0 0.476648 -1.387760 0.874393 16 6 0 -3.962203 -0.885177 0.468905 17 6 0 -3.505774 -0.253407 -1.770220 18 6 0 2.647600 -0.971230 1.061106 19 6 0 -5.297947 -1.106807 0.179767 20 6 0 -4.837867 -0.462822 -2.111786 21 6 0 -3.127361 2.640797 1.370104 22 6 0 2.399822 -1.308848 2.368512 23 6 0 -5.713306 -0.886413 -1.124687 24 6 0 3.942194 -0.567592 0.494658 25 6 0 -2.675518 3.740232 -0.346793 26 6 0 5.121645 -0.596116 1.253096 27 6 0 4.007554 -0.140656 -0.839285 28 6 0 6.330156 -0.206238 0.701565 29 6 0 5.211356 0.250864 -1.402135 30 6 0 6.381974 0.221130 -0.632898 31 6 0 7.627030 0.623678 -1.206341 32 1 0 -1.531039 -2.011386 1.027979 33 1 0 -0.364670 1.030350 1.166972 34 1 0 -1.837366 0.404573 1.946599 35 1 0 -0.144504 -2.104947 -1.696936 36 1 0 -1.792991 -2.678364 -1.366043 37 1 0 -0.405630 -3.485378 -0.613018 38 1 0 -1.054408 1.230736 -1.320749 39 1 0 -2.797410 0.069865 -2.524664 40 1 0 -5.986397 -1.439295 0.947406 41 1 0 -5.196563 -0.303442 -3.122337 42 1 0 -3.541989 2.262155 2.294087 43 1 0 3.082636 -1.341120 3.205489 44 1 0 -2.695540 4.502747 -1.113339 45 1 0 5.102658 -0.931944 2.284646 46 1 0 3.095848 -0.119982 -1.425705 47 1 0 7.237109 -0.232909 1.296031 48 1 0 5.251802 0.581218 -2.434682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432681 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602954 4.267238 6.291518 0.000000 5 N 5.065146 3.602267 6.180960 2.932816 0.000000 6 N 2.560107 5.329197 8.708538 3.119301 4.802171 7 N 5.923235 4.725796 6.524353 2.776119 1.349364 8 N 7.145665 4.944601 6.338847 4.780481 2.188135 9 N 9.346872 12.839077 15.775457 9.535113 11.078668 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662761 2.956699 6.379163 2.404758 1.447742 13 C 5.009915 2.369910 4.134969 2.417234 2.905931 14 C 3.915661 4.094624 6.378362 2.813354 5.019602 15 C 1.747746 4.142760 7.829400 3.017733 4.299699 16 C 5.223069 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535797 6.250716 9.964929 4.387511 5.647983 19 C 6.529317 2.332935 2.342915 4.864033 4.499288 20 C 7.394559 4.108449 2.353276 4.133119 4.651439 21 C 5.946695 3.789754 6.065029 4.199612 1.341273 22 C 1.711199 6.000740 10.140755 5.128629 5.859891 23 C 7.488702 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628523 11.122762 5.182875 6.602925 25 C 7.064427 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714800 12.425154 6.547421 7.725014 27 C 4.970870 8.057685 11.064640 4.905017 6.688843 28 C 6.075239 9.989726 13.528780 7.469770 8.744361 29 C 6.288261 9.419998 12.285304 6.074877 7.840408 30 C 6.762083 10.311609 13.470141 7.270907 8.800220 31 C 8.186767 11.701668 14.729319 8.496098 10.037683 32 H 2.769124 2.337694 6.065936 3.302333 4.099990 33 H 3.271444 3.889745 7.435385 2.588336 2.072547 34 H 3.395929 2.303301 6.348266 3.352708 2.058610 35 H 4.378574 4.951426 6.934976 2.524532 5.185749 36 H 4.785606 3.907389 5.443361 3.099037 5.164637 37 H 3.825308 4.602795 7.062300 3.843017 5.932343 38 H 5.198606 4.597105 6.384810 0.976462 2.440518 39 H 6.457116 4.490757 4.496051 2.322140 3.853686 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350051 5.192312 2.596309 4.753918 5.448802 42 H 5.850967 3.412642 6.090058 4.873475 2.130943 43 H 2.446807 6.810661 11.100097 6.172386 6.682416 44 H 7.999577 6.352467 7.067397 4.610143 3.128699 45 H 4.432396 8.685975 12.661080 7.041711 7.965025 46 H 4.899611 7.440501 10.142815 3.980845 6.039813 47 H 6.775535 10.845985 14.521416 8.507385 9.647199 48 H 7.111894 9.900023 12.406610 6.233203 8.151636 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954664 2.253119 0.000000 9 N 7.606857 10.686824 12.684567 0.000000 10 C 3.225047 2.970196 4.486082 10.372403 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574498 2.424895 3.605097 10.418738 1.545763 13 C 4.665273 3.410804 4.381635 11.814034 1.533404 14 C 3.019224 5.375893 7.007238 10.087734 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292823 4.648320 12.914416 2.574927 17 C 5.491364 3.696590 4.702688 12.206120 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213175 5.191364 14.210647 3.864400 20 C 6.826390 4.720845 5.237968 13.559328 3.841438 21 C 6.047906 2.196903 1.322915 12.271489 3.592773 22 C 2.313635 6.461950 7.933921 7.770539 4.805817 23 C 7.388280 5.367056 5.445433 14.481187 4.329588 24 C 2.452006 6.698606 8.599584 5.392199 5.541387 25 C 6.393928 1.322884 1.352374 11.729597 4.116152 26 C 3.740935 7.871574 9.663084 4.830547 6.827410 27 C 2.827272 6.511984 8.592560 4.832112 5.603633 28 C 4.874853 8.731710 10.591237 3.508915 7.926339 29 C 4.211897 7.523679 9.620606 3.510231 6.895702 30 C 5.068024 8.580318 10.576046 2.591131 7.960849 31 C 6.462643 9.712746 11.714645 1.162478 9.278428 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957524 2.728608 4.163989 9.442362 2.158854 34 H 4.052696 3.300425 3.916868 11.098565 2.193349 35 H 2.786642 5.283346 7.156325 9.301367 2.825794 36 H 4.056746 5.498584 6.956651 11.050950 2.763862 37 H 3.253727 6.380986 7.967313 10.130982 3.498647 38 H 3.779316 1.924603 4.053503 9.705149 1.932045 39 H 5.262975 3.549458 4.946779 11.503297 2.706995 40 H 7.578354 6.047560 5.742869 15.050583 4.727331 41 H 7.568412 5.299456 5.827947 13.969151 4.711577 42 H 6.398527 3.226009 2.151714 12.878660 4.001153 43 H 3.357428 7.319006 8.674749 7.741894 5.824656 44 H 7.098079 2.102355 2.148974 11.892303 4.950476 45 H 4.104284 8.276827 9.910792 5.632042 7.117895 46 H 2.445606 5.776081 7.936607 5.652445 4.823372 47 H 5.841745 9.677712 11.461553 3.490392 8.904957 48 H 4.841541 7.667915 9.824876 3.492912 7.224399 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570737 6.186444 4.755027 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562501 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696803 8.332071 6.600568 4.727167 27 C 5.215388 5.817253 7.052341 5.366745 4.118162 28 C 7.356755 7.825350 9.435240 7.674179 5.974063 29 C 6.577239 7.084499 8.321768 6.637833 5.503193 30 C 7.538502 7.999590 9.435861 7.695189 6.303438 31 C 8.912709 9.321952 10.734800 9.000620 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463061 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179223 3.540495 1.090952 2.740788 36 H 2.170751 4.235654 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718604 38 H 3.219251 2.407959 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147263 5.084136 3.426236 5.618057 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945782 5.447435 7.187879 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352774 6.869946 8.599340 6.909113 4.857628 46 H 4.561162 5.220575 6.206730 4.603924 3.709167 47 H 8.296817 8.726541 10.419207 8.650245 6.871339 48 H 7.040627 7.519389 8.571977 6.966037 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287335 6.818533 4.491422 4.968081 22 C 6.653072 7.288287 1.372840 8.005440 8.554120 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791060 1.469612 9.261216 9.159367 25 C 4.869839 4.320257 7.246768 5.536080 5.045455 26 C 9.122215 9.148237 2.509675 10.487170 10.513424 27 C 8.110654 7.571621 2.480084 9.410859 8.942289 28 C 10.317352 10.141867 3.778320 11.674591 11.519788 29 C 9.431096 8.739458 3.759510 10.714062 10.099497 30 C 10.461352 9.964248 4.270471 11.783225 11.337537 31 C 11.806499 11.181528 5.699103 13.113768 12.544879 32 H 2.737055 3.849674 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774082 4.169122 5.121120 35 H 4.555605 3.838191 4.085089 5.574610 4.989623 36 H 3.359767 2.996231 5.340807 4.140535 3.838754 37 H 4.536608 4.625542 4.294863 5.497351 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779953 7.091265 4.347831 5.340085 43 H 7.571429 8.327541 2.219110 8.913140 9.580145 44 H 5.756532 4.869185 7.952470 6.317574 5.499394 45 H 9.245042 9.539782 2.743337 10.612901 10.879463 46 H 7.347867 6.611951 2.666417 8.602741 7.970701 47 H 11.248742 11.171922 4.654449 12.614966 12.548750 48 H 9.771337 8.822315 4.627364 10.999181 10.148680 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 5.035107 8.843287 0.000000 24 C 7.812732 2.537657 9.795540 0.000000 25 C 2.088218 7.656708 5.589197 7.941002 0.000000 26 C 8.862133 3.026625 11.096589 1.402549 9.064177 27 C 7.970251 3.773518 9.753601 1.402124 7.743856 28 C 9.899353 4.409308 12.200115 2.423994 9.888167 29 C 9.106662 4.955322 10.987202 2.424555 8.688626 30 C 10.014703 5.216017 12.155834 2.801070 9.721322 31 C 11.241164 6.621023 13.425781 4.229721 10.797881 32 H 4.930324 4.212156 4.836413 5.685530 6.023366 33 H 3.204257 3.815490 6.126466 4.642683 3.869750 34 H 2.645209 4.589944 5.111003 6.037926 4.133856 35 H 6.389543 4.861608 5.729210 4.885452 6.511148 36 H 6.128663 5.779460 4.317199 6.388264 6.558666 37 H 6.990752 4.636526 5.931934 5.352009 7.578437 38 H 3.677784 5.656133 5.121141 5.612105 3.142318 39 H 4.678437 7.270161 3.372959 7.412485 4.269610 40 H 4.999991 8.506776 2.161903 9.977063 6.282068 41 H 5.756054 9.426841 2.144175 9.832055 5.514582 42 H 1.081217 6.932728 5.129923 8.201123 3.147973 43 H 7.601866 1.080651 9.814569 2.947166 8.461394 44 H 3.133818 8.477065 6.176576 8.506086 1.081398 45 H 9.018541 2.730277 11.340665 2.164136 9.447419 46 H 7.359808 4.036575 8.847554 2.145799 7.026661 47 H 10.755739 5.070228 13.190913 3.407444 10.804856 48 H 9.430198 5.897188 11.140181 3.408207 8.785275 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136964 8.072391 7.515526 8.387992 33 H 5.722977 4.951027 6.823962 6.188698 7.029337 34 H 7.064712 6.497809 8.284420 7.805263 8.616555 35 H 6.221863 4.672643 7.160944 5.858497 7.009830 36 H 7.681656 6.353248 8.739104 7.592270 8.704862 37 H 6.510068 5.542071 7.606031 6.792109 7.733703 38 H 6.935827 5.266497 7.790150 6.342443 7.536062 39 H 8.799229 7.013727 9.684898 8.089077 9.373514 40 H 11.144191 10.235126 12.380564 11.565754 12.578990 41 H 11.211400 9.484440 12.144831 10.563670 11.854746 42 H 9.182153 8.519808 10.299920 9.712281 10.545998 43 H 2.919662 4.319350 4.254877 5.319404 5.297119 44 H 9.628436 8.158907 10.340774 8.982256 10.048101 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346573 3.260659 0.000000 34 H 9.978168 2.602798 1.779958 0.000000 35 H 8.251231 3.058822 4.252120 4.736963 0.000000 36 H 9.983275 2.498964 4.712836 4.525491 1.776459 37 H 9.042124 2.476302 4.854054 4.871676 1.774444 38 H 8.703389 4.031756 2.589333 3.459932 3.477962 39 H 10.522055 4.307734 4.524260 4.585401 3.528861 40 H 13.936280 4.492660 6.144198 4.648946 6.446965 41 H 12.999043 5.794675 6.597299 6.122059 5.549819 42 H 11.818824 4.889796 3.589302 2.545014 6.822225 43 H 6.631455 5.145561 4.654390 5.370165 5.918752 44 H 11.027750 6.955230 4.763434 5.186011 7.107038 45 H 4.580329 6.837422 5.915359 7.075626 6.690413 46 H 4.597039 5.568308 4.474418 5.998682 3.809663 47 H 2.673509 8.950713 7.707109 9.120073 8.182334 48 H 2.674384 8.044785 6.687181 8.335655 6.072880 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812849 0.000000 39 H 3.147066 4.691988 2.415592 0.000000 40 H 4.946917 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392517 7.163947 4.507652 5.346110 4.635668 43 H 6.816074 5.598825 6.649542 8.330694 9.346440 44 H 7.242016 8.324911 3.666386 4.653241 7.098188 45 H 7.995466 6.727386 7.455570 9.302911 11.180910 46 H 5.518118 4.924094 4.365785 5.997853 9.479421 47 H 9.726747 8.522587 8.816976 10.741553 13.282998 48 H 7.835559 7.201542 6.436693 8.065941 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472024 7.596045 0.000000 44 H 5.778463 4.165007 9.283877 0.000000 45 H 11.649224 9.215871 2.257402 10.094258 0.000000 46 H 8.466185 7.973224 4.789500 7.416695 4.295727 47 H 13.195573 11.109025 4.704658 11.264503 2.453955 48 H 10.508274 10.125096 6.341308 8.960166 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472120081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3194 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000477 -0.000002436 -0.000001815 2 9 0.000000361 -0.000001884 -0.000000251 3 9 -0.000000206 0.000001111 0.000000339 4 8 -0.000000181 0.000001077 0.000000422 5 7 -0.000000032 -0.000000837 0.000002526 6 7 0.000000200 -0.000000152 -0.000001239 7 7 0.000000017 0.000000391 0.000003067 8 7 0.000000070 -0.000000809 0.000004434 9 7 -0.000000308 0.000001968 -0.000000610 10 6 0.000000042 0.000000036 0.000000286 11 6 0.000000112 -0.000000371 -0.000001245 12 6 0.000000211 -0.000001062 0.000001149 13 6 -0.000000061 0.000000347 0.000000002 14 6 -0.000000093 0.000000825 -0.000002271 15 6 0.000000098 -0.000000882 -0.000001204 16 6 -0.000000004 -0.000000654 -0.000000044 17 6 -0.000000332 0.000001575 0.000000500 18 6 0.000000149 -0.000000942 -0.000001377 19 6 0.000000081 -0.000000395 0.000000003 20 6 -0.000000432 0.000001841 0.000000600 21 6 0.000000127 -0.000001491 0.000003232 22 6 0.000000582 -0.000002278 -0.000001618 23 6 -0.000000114 0.000000905 0.000000222 24 6 0.000000140 -0.000000336 -0.000001215 25 6 -0.000000392 0.000000113 0.000004297 26 6 0.000000302 -0.000001063 -0.000001426 27 6 -0.000000170 0.000000986 -0.000000859 28 6 0.000000130 -0.000000535 -0.000001176 29 6 -0.000000377 0.000001573 -0.000000654 30 6 -0.000000086 0.000000868 -0.000000924 31 6 -0.000000280 0.000001430 -0.000000725 32 1 0.000000323 -0.000001067 -0.000001610 33 1 0.000000155 -0.000001172 0.000001177 34 1 0.000000342 -0.000001968 0.000000787 35 1 -0.000000232 0.000001643 -0.000001963 36 1 -0.000000141 0.000001265 -0.000002201 37 1 -0.000000003 0.000000569 -0.000003247 38 1 -0.000000316 0.000001314 0.000001471 39 1 -0.000000464 0.000002340 0.000000704 40 1 0.000000228 -0.000001181 -0.000000200 41 1 -0.000000572 0.000002840 0.000000751 42 1 0.000000334 -0.000002368 0.000002958 43 1 0.000000662 -0.000003070 -0.000001825 44 1 -0.000000361 0.000000950 0.000004997 45 1 0.000000465 -0.000002083 -0.000001790 46 1 -0.000000225 0.000001516 -0.000000603 47 1 0.000000262 -0.000001030 -0.000001484 48 1 -0.000000488 0.000002582 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001364 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 0.000000038 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= 5.00D-11 DEPred=-2.14D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00093 0.00213 0.00283 0.00364 0.00556 Eigenvalues --- 0.00567 0.00981 0.01253 0.01493 0.01562 Eigenvalues --- 0.01820 0.01923 0.01965 0.02070 0.02080 Eigenvalues --- 0.02136 0.02145 0.02163 0.02175 0.02193 Eigenvalues --- 0.02196 0.02209 0.02211 0.02236 0.02243 Eigenvalues --- 0.02254 0.02270 0.02278 0.02306 0.02472 Eigenvalues --- 0.02519 0.02607 0.02893 0.03246 0.03886 Eigenvalues --- 0.04873 0.04957 0.05518 0.05619 0.05695 Eigenvalues --- 0.05802 0.05853 0.06516 0.06662 0.06811 Eigenvalues --- 0.07529 0.08112 0.08545 0.09354 0.12406 Eigenvalues --- 0.14420 0.14673 0.15770 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16066 0.16078 0.16157 0.16924 0.17406 Eigenvalues --- 0.17682 0.18899 0.20196 0.21987 0.22330 Eigenvalues --- 0.22761 0.23012 0.23432 0.23861 0.24201 Eigenvalues --- 0.24397 0.24711 0.24944 0.25002 0.25061 Eigenvalues --- 0.25099 0.25724 0.25880 0.26544 0.27359 Eigenvalues --- 0.28509 0.28728 0.29632 0.30445 0.31407 Eigenvalues --- 0.32557 0.33030 0.34051 0.34450 0.34492 Eigenvalues --- 0.34521 0.34650 0.34811 0.35101 0.35254 Eigenvalues --- 0.35403 0.35414 0.35461 0.35519 0.35549 Eigenvalues --- 0.35609 0.35643 0.35780 0.35933 0.36029 Eigenvalues --- 0.36450 0.41306 0.42051 0.42493 0.42696 Eigenvalues --- 0.42979 0.44749 0.45137 0.45826 0.46217 Eigenvalues --- 0.46748 0.47029 0.47605 0.47691 0.47796 Eigenvalues --- 0.48685 0.48970 0.49333 0.50359 0.52752 Eigenvalues --- 0.53567 0.54192 0.56385 0.57055 0.61277 Eigenvalues --- 0.64470 0.66745 1.26780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.95896070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50867 0.49133 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 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000035 0.000004 NO Predicted change in Energy=-1.841762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706918 2.571204 2 9 0 -3.564563 -1.105306 1.741175 3 9 0 -7.000141 -1.093520 -1.430070 4 8 0 -0.861770 0.275476 -1.258439 5 7 0 -2.122296 2.034146 0.721352 6 7 0 1.547171 -1.025372 0.236489 7 7 0 -1.818822 2.733220 -0.392193 8 7 0 -3.501144 3.733177 0.724241 9 7 0 8.640333 0.951435 -1.672320 10 6 0 -1.551565 -0.214005 -0.138223 11 6 0 -0.886398 -1.566808 0.263281 12 6 0 -1.423452 0.801867 1.019782 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802943 -2.518196 -0.931494 15 6 0 0.476646 -1.387766 0.874399 16 6 0 -3.962203 -0.885171 0.468912 17 6 0 -3.505776 -0.253421 -1.770219 18 6 0 2.647598 -0.971236 1.061109 19 6 0 -5.297948 -1.106797 0.179779 20 6 0 -4.837871 -0.462833 -2.111781 21 6 0 -3.127344 2.640809 1.370083 22 6 0 2.399823 -1.308862 2.368514 23 6 0 -5.713309 -0.886413 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675501 3.740229 -0.346824 26 6 0 5.121651 -0.596170 1.253081 27 6 0 4.007538 -0.140593 -0.839262 28 6 0 6.330160 -0.206282 0.701553 29 6 0 5.211338 0.250938 -1.402110 30 6 0 6.381966 0.221150 -0.632889 31 6 0 7.627019 0.623709 -1.206331 32 1 0 -1.531043 -2.011384 1.027989 33 1 0 -0.364662 1.030348 1.166957 34 1 0 -1.837359 0.404583 1.946591 35 1 0 -0.144506 -2.104971 -1.696924 36 1 0 -1.792997 -2.678376 -1.366030 37 1 0 -0.405642 -3.485393 -0.612997 38 1 0 -1.054404 1.230717 -1.320765 39 1 0 -2.797413 0.069842 -2.524667 40 1 0 -5.986399 -1.439277 0.947421 41 1 0 -5.196568 -0.303461 -3.122333 42 1 0 -3.541972 2.262177 2.294070 43 1 0 3.082639 -1.341135 3.205488 44 1 0 -2.695520 4.502737 -1.113377 45 1 0 5.102673 -0.932053 2.284614 46 1 0 3.095824 -0.119877 -1.425668 47 1 0 7.237122 -0.232997 1.296005 48 1 0 5.251774 0.581342 -2.434641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065161 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119297 4.802159 7 N 5.923250 4.725796 6.524354 2.776119 1.349364 8 N 7.145680 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839066 15.775455 9.535103 11.078633 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662775 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250713 9.964928 4.387512 5.647977 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128636 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628517 11.122761 5.182872 6.602910 25 C 7.064442 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714801 12.425156 6.547429 7.725029 27 C 4.970869 8.057669 11.064634 4.904996 6.688787 28 C 6.075239 9.989725 13.528782 7.469774 8.744365 29 C 6.288260 9.419982 12.285298 6.074857 7.840351 30 C 6.762081 10.311600 13.470138 7.270899 8.800192 31 C 8.186765 11.701658 14.729316 8.496089 10.037651 32 H 2.769123 2.337694 6.065934 3.302333 4.099991 33 H 3.271460 3.889744 7.435385 2.588338 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951429 6.934982 2.524533 5.185750 36 H 4.785601 3.907393 5.443365 3.099033 5.164637 37 H 3.825297 4.602795 7.062300 3.843017 5.932343 38 H 5.198617 4.597105 6.384811 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850982 3.412645 6.090062 4.873477 2.130943 43 H 2.446807 6.810662 11.100098 6.172394 6.682425 44 H 7.999592 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041728 7.965067 46 H 4.899610 7.440478 10.142805 3.980806 6.039725 47 H 6.775534 10.845989 14.521420 8.507395 9.647220 48 H 7.111892 9.900001 12.406601 6.233172 8.151554 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686787 12.684521 0.000000 10 C 3.225042 2.970196 4.486084 10.372392 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418712 1.545763 13 C 4.665270 3.410805 4.381638 11.814026 1.533405 14 C 3.019229 5.375893 7.007240 10.087747 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648323 12.914408 2.574927 17 C 5.491363 3.696592 4.702692 12.206115 2.546351 18 C 1.376179 5.981972 7.749323 6.861572 4.432242 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826389 4.720847 5.237973 13.559324 3.841439 21 C 6.047893 2.196904 1.322916 12.271448 3.592774 22 C 2.313636 6.461958 7.933928 7.770537 4.805821 23 C 7.388278 5.367058 5.445437 14.481183 4.329588 24 C 2.452006 6.698592 8.599566 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729553 4.116152 26 C 3.740933 7.871590 9.663101 4.830547 6.827415 27 C 2.827274 6.511923 8.592493 4.832112 5.603613 28 C 4.874851 8.731716 10.591241 3.508915 7.926341 29 C 4.211898 7.523616 9.620535 3.510231 6.895683 30 C 5.068025 8.580288 10.576010 2.591131 7.960840 31 C 6.462643 9.712712 11.714603 1.162478 9.278418 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957509 2.728608 4.163989 9.442333 2.158854 34 H 4.052686 3.300425 3.916868 11.098541 2.193348 35 H 2.786646 5.283347 7.156328 9.301378 2.825795 36 H 4.056750 5.498582 6.956653 11.050961 2.763861 37 H 3.253738 6.380986 7.967314 10.131006 3.498647 38 H 3.779309 1.924603 4.053503 9.705129 1.932045 39 H 5.262973 3.549460 4.946783 11.503292 2.706995 40 H 7.578352 6.047561 5.742872 15.050576 4.727331 41 H 7.568412 5.299459 5.827953 13.969150 4.711577 42 H 6.398515 3.226009 2.151714 12.878620 4.001155 43 H 3.357428 7.319017 8.674759 7.741890 5.824661 44 H 7.098067 2.102355 2.148974 11.892255 4.950476 45 H 4.104280 8.276872 9.910843 5.632042 7.117908 46 H 2.445611 5.775983 7.936505 5.652445 4.823339 47 H 5.841743 9.677735 11.461579 3.490392 8.904964 48 H 4.841544 7.667823 9.824773 3.492912 7.224372 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637830 1.396221 3.624634 4.913291 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696814 8.332075 6.600558 4.727166 27 C 5.215391 5.817210 7.052327 5.366771 4.118164 28 C 7.356754 7.825353 9.435242 7.674174 5.974061 29 C 6.577241 7.084456 8.321754 6.637857 5.503194 30 C 7.538503 7.999569 9.435854 7.695199 6.303438 31 C 8.912710 9.321929 10.734793 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831087 4.230369 3.117167 35 H 2.163891 4.179223 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463662 41 H 5.624588 5.710978 3.426277 5.385979 7.023883 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447443 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869977 8.599350 6.909088 4.857624 46 H 4.561167 5.220507 6.206707 4.603968 3.709170 47 H 8.296815 8.726556 10.419213 8.650233 6.871337 48 H 7.040631 7.519330 8.571957 6.966074 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287338 6.818526 4.491425 4.968085 22 C 6.653073 7.288290 1.372841 8.005440 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869841 4.320260 7.246762 5.536082 5.045458 26 C 9.122217 9.148241 2.509674 10.487171 10.513427 27 C 8.110641 7.571611 2.480084 9.410848 8.942282 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431083 8.739448 3.759510 10.714052 10.099490 30 C 10.461345 9.964245 4.270470 11.783219 11.337534 31 C 11.806491 11.181523 5.699102 13.113761 12.544876 32 H 2.737054 3.849672 4.306280 3.965767 4.815732 33 H 4.135068 4.487947 3.618184 5.466189 5.743632 34 H 2.891706 4.126895 4.774076 4.169121 5.121119 35 H 4.555609 3.838196 4.085088 5.574615 4.989629 36 H 3.359770 2.996229 5.340807 4.140539 3.838754 37 H 4.536608 4.625542 4.294868 5.497351 5.570177 38 H 4.016867 2.900672 4.922067 5.071811 4.220005 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779957 7.091257 4.347835 5.340090 43 H 7.571430 8.327545 2.219110 8.913141 9.580149 44 H 5.756533 4.869188 7.952464 6.317575 5.499397 45 H 9.245050 9.539791 2.743336 10.612906 10.879470 46 H 7.347847 6.611934 2.666417 8.602725 7.970689 47 H 11.248746 11.171929 4.654449 12.614970 12.548756 48 H 9.771319 8.822300 4.627364 10.999166 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812715 2.537656 9.795538 0.000000 25 C 2.088218 7.656716 5.589200 7.940985 0.000000 26 C 8.862147 3.026626 11.096591 1.402549 9.064195 27 C 7.970191 3.773517 9.753593 1.402124 7.743790 28 C 9.899356 4.409307 12.200117 2.423994 9.888173 29 C 9.106599 4.955320 10.987194 2.424555 8.688555 30 C 10.014670 5.216015 12.155831 2.801069 9.721288 31 C 11.241127 6.621021 13.425777 4.229721 10.797841 32 H 4.930325 4.212156 4.836411 5.685531 6.023367 33 H 3.204256 3.815498 6.126466 4.642668 3.869750 34 H 2.645209 4.589949 5.111002 6.037915 4.133856 35 H 6.389545 4.861603 5.729216 4.885455 6.511149 36 H 6.128665 5.779458 4.317201 6.388268 6.558665 37 H 6.990752 4.636521 5.931934 5.352020 7.578437 38 H 3.677785 5.656141 5.121141 5.612098 3.142318 39 H 4.678440 7.270165 3.372959 7.412484 4.269613 40 H 4.999994 8.506776 2.161903 9.977059 6.282069 41 H 5.756058 9.426844 2.144175 9.832056 5.514585 42 H 1.081217 6.932734 5.129927 8.201106 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461404 44 H 3.133818 8.477074 6.176578 8.506070 1.081398 45 H 9.018586 2.730278 11.340670 2.164135 9.447469 46 H 7.359717 4.036573 8.847542 2.145799 7.026557 47 H 10.755761 5.070228 13.190917 3.407444 10.804883 48 H 9.430109 5.897185 11.140169 3.408207 8.785171 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072390 7.515529 8.387993 33 H 5.722989 4.950974 6.823965 6.188647 7.029312 34 H 7.064721 6.497770 8.284422 7.805224 8.616535 35 H 6.221850 4.672669 7.160937 5.858522 7.009839 36 H 7.681646 6.353270 8.739098 7.592292 8.704870 37 H 6.510056 5.542115 7.606027 6.792152 7.733723 38 H 6.935839 5.266459 7.790156 6.342405 7.536046 39 H 8.799234 7.013717 9.684902 8.089067 9.373511 40 H 11.144193 10.235116 12.380564 11.565744 12.578984 41 H 11.211404 9.484435 12.144835 10.563665 11.854745 42 H 9.182166 8.519752 10.299922 9.712222 10.545967 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628455 8.158838 10.340781 8.982180 10.048065 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346545 3.260659 0.000000 34 H 9.978146 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252118 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042147 2.476300 4.854053 4.871675 1.774444 38 H 8.703371 4.031755 2.589334 3.459932 3.477963 39 H 10.522051 4.307732 4.524261 4.585401 3.528865 40 H 13.936273 4.492660 6.144198 4.648945 6.446970 41 H 12.999042 5.794674 6.597300 6.122058 5.549825 42 H 11.818788 4.889798 3.589301 2.545015 6.822228 43 H 6.631452 5.145561 4.654399 5.370171 5.918746 44 H 11.027707 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837415 5.915397 7.075655 6.690386 46 H 4.597039 5.568315 4.474336 5.998624 3.809713 47 H 2.673509 8.950710 7.707127 9.120086 8.182318 48 H 2.674384 8.044790 6.687112 8.335601 6.072919 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812850 0.000000 39 H 3.147061 4.691987 2.415593 0.000000 40 H 4.946923 6.145433 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770416 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598819 6.649551 8.330699 9.346440 44 H 7.242014 8.324911 3.666386 4.653244 7.098190 45 H 7.995443 6.727349 7.455597 9.302920 11.180915 46 H 5.518156 4.924164 4.365719 5.997835 9.479406 47 H 9.726734 8.522570 8.816992 10.741560 13.283001 48 H 7.835592 7.201603 6.436637 8.065925 11.908727 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283888 0.000000 45 H 11.649230 9.215914 2.257409 10.094310 0.000000 46 H 8.466176 7.973140 4.789495 7.416586 4.295727 47 H 13.195579 11.109045 4.704660 11.264531 2.453956 48 H 10.508266 10.125013 6.341303 8.960054 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475100837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000002513 -0.000001703 2 9 0.000000341 -0.000001869 -0.000000354 3 9 -0.000000263 0.000001107 0.000000299 4 8 -0.000000244 0.000001190 0.000000542 5 7 0.000000049 -0.000000747 0.000002463 6 7 -0.000000043 -0.000000240 -0.000001209 7 7 -0.000000222 0.000000283 0.000003172 8 7 -0.000000067 -0.000000878 0.000004465 9 7 -0.000000401 0.000001924 -0.000000571 10 6 -0.000000070 0.000000072 0.000000173 11 6 0.000000142 -0.000000355 -0.000001301 12 6 0.000000173 -0.000001105 0.000001153 13 6 -0.000000085 0.000000305 0.000000239 14 6 -0.000000087 0.000000894 -0.000002225 15 6 0.000000229 -0.000000809 -0.000001414 16 6 0.000000210 -0.000000591 -0.000000058 17 6 -0.000000296 0.000001578 0.000000514 18 6 0.000000305 -0.000000948 -0.000001325 19 6 0.000000036 -0.000000410 -0.000000035 20 6 -0.000000347 0.000001883 0.000000496 21 6 0.000000173 -0.000001504 0.000003230 22 6 0.000000441 -0.000002260 -0.000001622 23 6 -0.000000163 0.000000857 0.000000366 24 6 0.000000133 -0.000000360 -0.000001178 25 6 -0.000000111 0.000000194 0.000004178 26 6 0.000000274 -0.000001032 -0.000001441 27 6 -0.000000143 0.000000952 -0.000000838 28 6 0.000000110 -0.000000455 -0.000001327 29 6 -0.000000231 0.000001548 -0.000000644 30 6 -0.000000137 0.000000841 -0.000000881 31 6 -0.000000190 0.000001477 -0.000000755 32 1 0.000000291 -0.000001089 -0.000001593 33 1 0.000000180 -0.000001180 0.000001161 34 1 0.000000357 -0.000001974 0.000000815 35 1 -0.000000243 0.000001624 -0.000001950 36 1 -0.000000144 0.000001246 -0.000002202 37 1 0.000000023 0.000000561 -0.000003263 38 1 -0.000000296 0.000001230 0.000001467 39 1 -0.000000483 0.000002354 0.000000666 40 1 0.000000239 -0.000001177 -0.000000195 41 1 -0.000000573 0.000002844 0.000000751 42 1 0.000000353 -0.000002391 0.000002946 43 1 0.000000653 -0.000003049 -0.000001802 44 1 -0.000000397 0.000000998 0.000004999 45 1 0.000000463 -0.000002057 -0.000001771 46 1 -0.000000277 0.000001490 -0.000000627 47 1 0.000000249 -0.000001013 -0.000001476 48 1 -0.000000485 0.000002556 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001362 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 0.000000021 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -1.77D-11 DEPred=-1.84D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00190 0.00290 0.00363 0.00559 Eigenvalues --- 0.00577 0.00982 0.01248 0.01506 0.01564 Eigenvalues --- 0.01820 0.01934 0.01976 0.02070 0.02080 Eigenvalues --- 0.02136 0.02145 0.02169 0.02176 0.02193 Eigenvalues --- 0.02198 0.02209 0.02211 0.02239 0.02246 Eigenvalues --- 0.02254 0.02271 0.02279 0.02307 0.02478 Eigenvalues --- 0.02520 0.02607 0.02894 0.03215 0.03898 Eigenvalues --- 0.04889 0.04972 0.05525 0.05621 0.05696 Eigenvalues --- 0.05802 0.05857 0.06539 0.06664 0.06820 Eigenvalues --- 0.07543 0.08161 0.08557 0.09363 0.12490 Eigenvalues --- 0.14643 0.14859 0.15781 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16069 0.16074 0.16170 0.16921 0.17412 Eigenvalues --- 0.17726 0.18926 0.20136 0.21988 0.22340 Eigenvalues --- 0.22762 0.23122 0.23434 0.23948 0.24220 Eigenvalues --- 0.24433 0.24712 0.24949 0.24992 0.25048 Eigenvalues --- 0.25119 0.25734 0.25880 0.26564 0.27373 Eigenvalues --- 0.28573 0.28766 0.29641 0.30537 0.31460 Eigenvalues --- 0.32594 0.33036 0.34152 0.34453 0.34498 Eigenvalues --- 0.34540 0.34666 0.34814 0.35116 0.35340 Eigenvalues --- 0.35410 0.35416 0.35463 0.35518 0.35551 Eigenvalues --- 0.35613 0.35645 0.35813 0.35937 0.36037 Eigenvalues --- 0.36467 0.41306 0.42037 0.42522 0.42790 Eigenvalues --- 0.42994 0.44896 0.45199 0.45828 0.46282 Eigenvalues --- 0.46757 0.47095 0.47600 0.47693 0.47841 Eigenvalues --- 0.48713 0.49014 0.49332 0.50396 0.52722 Eigenvalues --- 0.53682 0.54264 0.56436 0.57088 0.61355 Eigenvalues --- 0.64432 0.66722 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.30764507D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60992 0.39008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 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1.92739 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 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0.00000 0.00000 0.00473 D25 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 -0.00000 0.00000 0.00000 0.00827 D27 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 -0.00000 -0.00000 -0.91714 D31 1.24912 0.00000 -0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 -0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 -0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82147 0.00000 -0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 -0.00000 -0.00000 1.22743 D36 1.17938 -0.00000 -0.00000 -0.00000 -0.00000 1.17938 D37 -2.93754 -0.00000 -0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 -0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 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0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04981 -0.00000 -0.00002 0.00000 -0.00002 -3.04982 D90 0.09233 -0.00000 -0.00002 0.00000 -0.00002 0.09232 D91 0.09602 -0.00000 -0.00002 0.00000 -0.00002 0.09600 D92 -3.04503 -0.00000 -0.00002 0.00000 -0.00002 -3.04504 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 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=-5.705705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706904 2.571206 2 9 0 -3.564566 -1.105314 1.741171 3 9 0 -7.000136 -1.093524 -1.430083 4 8 0 -0.861770 0.275487 -1.258431 5 7 0 -2.122305 2.034146 0.721363 6 7 0 1.547174 -1.025369 0.236488 7 7 0 -1.818830 2.733226 -0.392177 8 7 0 -3.501162 3.733170 0.724253 9 7 0 8.640342 0.951408 -1.672331 10 6 0 -1.551566 -0.214000 -0.138219 11 6 0 -0.886395 -1.566803 0.263281 12 6 0 -1.423459 0.801868 1.019790 13 6 0 -3.028292 -0.454899 -0.473744 14 6 0 -0.802939 -2.518187 -0.931497 15 6 0 0.476648 -1.387759 0.874399 16 6 0 -3.962204 -0.885175 0.468907 17 6 0 -3.505773 -0.253414 -1.770220 18 6 0 2.647601 -0.971230 1.061109 19 6 0 -5.297947 -1.106804 0.179770 20 6 0 -4.837866 -0.462829 -2.111786 21 6 0 -3.127360 2.640802 1.370092 22 6 0 2.399824 -1.308851 2.368515 23 6 0 -5.713306 -0.886416 -1.124685 24 6 0 3.942194 -0.567591 0.494659 25 6 0 -2.675514 3.740231 -0.346808 26 6 0 5.121651 -0.596151 1.253085 27 6 0 4.007546 -0.140618 -0.839272 28 6 0 6.330161 -0.206270 0.701554 29 6 0 5.211347 0.250905 -1.402122 30 6 0 6.381971 0.221136 -0.632896 31 6 0 7.627027 0.623688 -1.206340 32 1 0 -1.531040 -2.011383 1.027988 33 1 0 -0.364669 1.030353 1.166968 34 1 0 -1.837366 0.404580 1.946597 35 1 0 -0.144504 -2.104958 -1.696926 36 1 0 -1.792993 -2.678370 -1.366032 37 1 0 -0.405634 -3.485383 -0.613004 38 1 0 -1.054407 1.230728 -1.320755 39 1 0 -2.797408 0.069854 -2.524665 40 1 0 -5.986399 -1.439289 0.947409 41 1 0 -5.196561 -0.303453 -3.122338 42 1 0 -3.541989 2.262164 2.294076 43 1 0 3.082640 -1.341122 3.205490 44 1 0 -2.695534 4.502742 -1.113358 45 1 0 5.102669 -0.932012 2.284625 46 1 0 3.095834 -0.119917 -1.425683 47 1 0 7.237120 -0.232969 1.296011 48 1 0 5.251787 0.581289 -2.434660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065152 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119298 4.802168 7 N 5.923241 4.725797 6.524354 2.776120 1.349364 8 N 7.145672 4.944600 6.338846 4.780481 2.188135 9 N 9.346871 12.839076 15.775455 9.535109 11.078658 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662767 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417233 2.905932 14 C 3.915658 4.094624 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964929 4.387510 5.647984 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133118 4.651439 21 C 5.946703 3.789753 6.065028 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128631 5.859897 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628524 11.122761 5.182873 6.602922 25 C 7.064433 5.350642 6.575791 4.015616 2.087523 26 C 4.701109 8.714806 12.425156 6.547426 7.725030 27 C 4.970870 8.057680 11.064635 4.905005 6.688816 28 C 6.075239 9.989730 13.528782 7.469773 8.744373 29 C 6.288260 9.419993 12.285299 6.074866 7.840382 30 C 6.762082 10.311608 13.470139 7.270903 8.800213 31 C 8.186766 11.701667 14.729316 8.496094 10.037674 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271450 3.889745 7.435385 2.588337 2.072547 34 H 3.395936 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951426 6.934976 2.524533 5.185750 36 H 4.785604 3.907389 5.443361 3.099036 5.164637 37 H 3.825304 4.602794 7.062299 3.843017 5.932344 38 H 5.198610 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850976 3.412641 6.090056 4.873476 2.130943 43 H 2.446807 6.810667 11.100100 6.172389 6.682423 44 H 7.999583 6.352467 7.067398 4.610144 3.128699 45 H 4.432395 8.685985 12.661084 7.041721 7.965058 46 H 4.899611 7.440490 10.142808 3.980822 6.039766 47 H 6.775534 10.845993 14.521419 8.507392 9.647221 48 H 7.111893 9.900013 12.406603 6.233186 8.151596 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686812 12.684554 0.000000 10 C 3.225045 2.970197 4.486082 10.372399 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418731 1.545763 13 C 4.665272 3.410805 4.381635 11.814031 1.533405 14 C 3.019226 5.375894 7.007238 10.087738 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648319 12.914414 2.574927 17 C 5.491362 3.696592 4.702688 12.206116 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213177 5.191363 14.210644 3.864400 20 C 6.826388 4.720847 5.237968 13.559324 3.841438 21 C 6.047903 2.196904 1.322915 12.271478 3.592773 22 C 2.313636 6.461954 7.933928 7.770538 4.805819 23 C 7.388279 5.367058 5.445432 14.481184 4.329588 24 C 2.452006 6.698602 8.599582 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729584 4.116152 26 C 3.740934 7.871589 9.663104 4.830547 6.827415 27 C 2.827274 6.511953 8.592528 4.832112 5.603623 28 C 4.874852 8.731721 10.591252 3.508915 7.926343 29 C 4.211898 7.523649 9.620574 3.510231 6.895693 30 C 5.068025 8.580308 10.576037 2.591131 7.960846 31 C 6.462643 9.712735 11.714634 1.162478 9.278425 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957520 2.728607 4.163989 9.442355 2.158854 34 H 4.052695 3.300425 3.916868 11.098559 2.193349 35 H 2.786643 5.283348 7.156326 9.301370 2.825795 36 H 4.056747 5.498584 6.956650 11.050954 2.763861 37 H 3.253731 6.380987 7.967312 10.130991 3.498647 38 H 3.779312 1.924604 4.053503 9.705141 1.932045 39 H 5.262972 3.549460 4.946779 11.503292 2.706995 40 H 7.578354 6.047562 5.742868 15.050582 4.727331 41 H 7.568410 5.299459 5.827947 13.969147 4.711577 42 H 6.398525 3.226009 2.151714 12.878651 4.001153 43 H 3.357428 7.319012 8.674758 7.741892 5.824659 44 H 7.098075 2.102355 2.148974 11.892288 4.950476 45 H 4.104281 8.276859 9.910832 5.632042 7.117905 46 H 2.445610 5.776027 7.936552 5.652445 4.823354 47 H 5.841744 9.677734 11.461582 3.490392 8.904964 48 H 4.841543 7.667868 9.824825 3.492912 7.224385 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274315 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108633 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562500 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696816 8.332075 6.600559 4.727166 27 C 5.215390 5.817233 7.052333 5.366759 4.118164 28 C 7.356754 7.825359 9.435243 7.674173 5.974062 29 C 6.577240 7.084480 8.321761 6.637845 5.503194 30 C 7.538502 7.999585 9.435858 7.695193 6.303438 31 C 8.912709 9.321946 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871271 2.129542 3.635113 4.939404 40 H 5.147264 5.084137 3.426236 5.618057 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912434 6.384236 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352770 6.869970 8.599347 6.909095 4.857625 46 H 4.561166 5.220540 6.206716 4.603949 3.709169 47 H 8.296815 8.726557 10.419212 8.650234 6.871338 48 H 7.040630 7.519361 8.571965 6.966057 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287335 6.818534 4.491421 4.968081 22 C 6.653075 7.288288 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791058 1.469612 9.261215 9.159366 25 C 4.869840 4.320258 7.246768 5.536080 5.045456 26 C 9.122219 9.148239 2.509674 10.487173 10.513425 27 C 8.110648 7.571614 2.480084 9.410854 8.942283 28 C 10.317355 10.141868 3.778320 11.674594 11.519789 29 C 9.431090 8.739451 3.759510 10.714057 10.099491 30 C 10.461351 9.964245 4.270470 11.783223 11.337534 31 C 11.806497 11.181524 5.699103 13.113766 12.544875 32 H 2.737056 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774083 4.169122 5.121120 35 H 4.555605 3.838191 4.085088 5.574610 4.989624 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536607 4.625541 4.294864 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662453 4.779952 7.091267 4.347830 5.340084 43 H 7.571433 8.327543 2.219110 8.913144 9.580148 44 H 5.756532 4.869186 7.952469 6.317574 5.499395 45 H 9.245050 9.539787 2.743336 10.612907 10.879467 46 H 7.347856 6.611939 2.666417 8.602732 7.970692 47 H 11.248748 11.171926 4.654449 12.614971 12.548753 48 H 9.771328 8.822305 4.627364 10.999172 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035106 8.843290 0.000000 24 C 7.812730 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589197 7.940998 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064196 27 C 7.970224 3.773517 9.753596 1.402124 7.743823 28 C 9.899367 4.409307 12.200117 2.423994 9.888181 29 C 9.106635 4.955320 10.987197 2.424555 8.688593 30 C 10.014695 5.216016 12.155832 2.801069 9.721312 31 C 11.241155 6.621022 13.425779 4.229721 10.797869 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815496 6.126466 4.642681 3.869750 34 H 2.645209 4.589950 5.111003 6.037926 4.133856 35 H 6.389543 4.861605 5.729211 4.885452 6.511149 36 H 6.128662 5.779458 4.317198 6.388265 6.558665 37 H 6.990751 4.636523 5.931933 5.352012 7.578437 38 H 3.677784 5.656136 5.121141 5.612103 3.142318 39 H 4.678436 7.270162 3.372959 7.412482 4.269611 40 H 4.999990 8.506779 2.161903 9.977063 6.282068 41 H 5.756054 9.426842 2.144175 9.832053 5.514582 42 H 1.081217 6.932736 5.129921 8.201122 3.147972 43 H 7.601874 1.080651 9.814572 2.947165 8.461401 44 H 3.133818 8.477070 6.176576 8.506082 1.081399 45 H 9.018578 2.730278 11.340670 2.164135 9.447456 46 H 7.359760 4.036574 8.847546 2.145799 7.026605 47 H 10.755765 5.070228 13.190917 3.407444 10.804882 48 H 9.430155 5.897186 11.140173 3.408207 8.785223 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136966 8.072390 7.515528 8.387993 33 H 5.722992 4.951004 6.823972 6.188676 7.029331 34 H 7.064725 6.497792 8.284429 7.805247 8.616551 35 H 6.221853 4.672656 7.160937 5.858510 7.009833 36 H 7.681648 6.353260 8.739098 7.592281 8.704864 37 H 6.510056 5.542094 7.606023 6.792130 7.733710 38 H 6.935836 5.266477 7.790157 6.342424 7.536056 39 H 8.799231 7.013719 9.684899 8.089069 9.373510 40 H 11.144195 10.235121 12.380567 11.565749 12.578989 41 H 11.211400 9.484434 12.144831 10.563664 11.854743 42 H 9.182172 8.519784 10.299934 9.712257 10.545992 43 H 2.919663 4.319347 4.254877 5.319402 5.297117 44 H 9.628455 8.158873 10.340787 8.982219 10.048089 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346566 3.260658 0.000000 34 H 9.978163 2.602797 1.779958 0.000000 35 H 8.251234 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498965 4.712836 4.525490 1.776459 37 H 9.042132 2.476301 4.854055 4.871675 1.774444 38 H 8.703383 4.031756 2.589334 3.459933 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528861 40 H 13.936278 4.492662 6.144199 4.648946 6.446965 41 H 12.999040 5.794676 6.597300 6.122059 5.549820 42 H 11.818816 4.889795 3.589303 2.545015 6.822225 43 H 6.631453 5.145561 4.654396 5.370172 5.918749 44 H 11.027736 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837417 5.915388 7.075651 6.690395 46 H 4.597039 5.568313 4.474376 5.998653 3.809692 47 H 2.673509 8.950710 7.707128 9.120089 8.182322 48 H 2.674384 8.044788 6.687149 8.335630 6.072901 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392515 7.163947 4.507652 5.346109 4.635666 43 H 6.816072 5.598822 6.649546 8.330696 9.346444 44 H 7.242016 8.324911 3.666386 4.653242 7.098189 45 H 7.995450 6.727359 7.455588 9.302915 11.180917 46 H 5.518140 4.924134 4.365747 5.997840 9.479413 47 H 9.726736 8.522572 8.816988 10.741556 13.283003 48 H 7.835577 7.201574 6.436663 8.065929 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472026 7.596055 0.000000 44 H 5.778464 4.165007 9.283883 0.000000 45 H 11.649227 9.215908 2.257406 10.094296 0.000000 46 H 8.466176 7.973181 4.789497 7.416635 4.295727 47 H 13.195575 11.109051 4.704659 11.264530 2.453955 48 H 10.508266 10.125057 6.341305 8.960109 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472232336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1072. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2307 1072. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000541 -0.000002546 -0.000001743 2 9 0.000000391 -0.000001857 -0.000000314 3 9 -0.000000207 0.000001121 0.000000332 4 8 -0.000000233 0.000001188 0.000000510 5 7 0.000000107 -0.000000843 0.000002438 6 7 0.000000113 -0.000000168 -0.000001202 7 7 -0.000000224 0.000000292 0.000003074 8 7 -0.000000017 -0.000000843 0.000004348 9 7 -0.000000277 0.000001978 -0.000000625 10 6 -0.000000003 0.000000066 0.000000160 11 6 0.000000115 -0.000000288 -0.000001285 12 6 0.000000147 -0.000001071 0.000001132 13 6 -0.000000047 0.000000341 0.000000212 14 6 -0.000000068 0.000000861 -0.000002228 15 6 0.000000206 -0.000000878 -0.000001345 16 6 0.000000092 -0.000000646 -0.000000025 17 6 -0.000000367 0.000001581 0.000000447 18 6 0.000000241 -0.000000988 -0.000001370 19 6 0.000000061 -0.000000391 -0.000000022 20 6 -0.000000381 0.000001857 0.000000560 21 6 0.000000157 -0.000001452 0.000003284 22 6 0.000000498 -0.000002217 -0.000001656 23 6 -0.000000168 0.000000873 0.000000250 24 6 0.000000097 -0.000000354 -0.000001226 25 6 -0.000000181 0.000000221 0.000004294 26 6 0.000000272 -0.000001061 -0.000001454 27 6 -0.000000130 0.000000967 -0.000000805 28 6 0.000000170 -0.000000437 -0.000001398 29 6 -0.000000195 0.000001558 -0.000000584 30 6 -0.000000045 0.000000874 -0.000000930 31 6 -0.000000503 0.000001367 -0.000000612 32 1 0.000000251 -0.000001083 -0.000001597 33 1 0.000000176 -0.000001178 0.000001162 34 1 0.000000342 -0.000002011 0.000000839 35 1 -0.000000237 0.000001639 -0.000001946 36 1 -0.000000160 0.000001253 -0.000002204 37 1 0.000000016 0.000000565 -0.000003249 38 1 -0.000000294 0.000001229 0.000001504 39 1 -0.000000472 0.000002339 0.000000682 40 1 0.000000233 -0.000001172 -0.000000204 41 1 -0.000000565 0.000002839 0.000000768 42 1 0.000000336 -0.000002412 0.000002991 43 1 0.000000650 -0.000003039 -0.000001799 44 1 -0.000000379 0.000000956 0.000005007 45 1 0.000000461 -0.000002080 -0.000001779 46 1 -0.000000260 0.000001507 -0.000000599 47 1 0.000000230 -0.000001030 -0.000001498 48 1 -0.000000492 0.000002575 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000027 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= -2.77D-11 DEPred=-5.71D-12 R= 4.86D+00 Trust test= 4.86D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00234 0.00285 0.00365 0.00547 Eigenvalues --- 0.00561 0.00980 0.01243 0.01493 0.01562 Eigenvalues --- 0.01820 0.01919 0.01965 0.02069 0.02081 Eigenvalues --- 0.02136 0.02145 0.02163 0.02175 0.02193 Eigenvalues --- 0.02196 0.02208 0.02211 0.02235 0.02243 Eigenvalues --- 0.02254 0.02270 0.02278 0.02305 0.02471 Eigenvalues --- 0.02519 0.02608 0.02893 0.03234 0.03882 Eigenvalues --- 0.04854 0.04957 0.05516 0.05618 0.05695 Eigenvalues --- 0.05797 0.05855 0.06506 0.06664 0.06803 Eigenvalues --- 0.07517 0.08093 0.08540 0.09350 0.12344 Eigenvalues --- 0.14360 0.14646 0.15772 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16066 0.16073 0.16148 0.16902 0.17414 Eigenvalues --- 0.17675 0.18889 0.20158 0.21986 0.22333 Eigenvalues --- 0.22757 0.23015 0.23435 0.23840 0.24195 Eigenvalues --- 0.24406 0.24716 0.24942 0.25000 0.25049 Eigenvalues --- 0.25103 0.25727 0.25878 0.26560 0.27366 Eigenvalues --- 0.28528 0.28706 0.29639 0.30422 0.31413 Eigenvalues --- 0.32548 0.33027 0.34049 0.34449 0.34488 Eigenvalues --- 0.34525 0.34648 0.34813 0.35099 0.35228 Eigenvalues --- 0.35401 0.35414 0.35459 0.35517 0.35548 Eigenvalues --- 0.35607 0.35643 0.35789 0.35936 0.36029 Eigenvalues --- 0.36448 0.41318 0.42061 0.42490 0.42679 Eigenvalues --- 0.42970 0.44740 0.45128 0.45837 0.46201 Eigenvalues --- 0.46735 0.46990 0.47608 0.47690 0.47786 Eigenvalues --- 0.48702 0.48987 0.49346 0.50380 0.52723 Eigenvalues --- 0.53569 0.54179 0.56365 0.57041 0.61256 Eigenvalues --- 0.64446 0.66761 1.26691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.39411167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.17038109D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 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-0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000055 0.000004 NO Predicted change in Energy=-1.542362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706929 2.571208 2 9 0 -3.564560 -1.105287 1.741185 3 9 0 -7.000146 -1.093519 -1.430053 4 8 0 -0.861770 0.275457 -1.258448 5 7 0 -2.122283 2.034149 0.721331 6 7 0 1.547168 -1.025375 0.236494 7 7 0 -1.818809 2.733212 -0.392221 8 7 0 -3.501125 3.733185 0.724208 9 7 0 8.640320 0.951476 -1.672307 10 6 0 -1.551564 -0.214012 -0.138226 11 6 0 -0.886401 -1.566815 0.263288 12 6 0 -1.423444 0.801869 1.019770 13 6 0 -3.028293 -0.454906 -0.473742 14 6 0 -0.802949 -2.518211 -0.931480 15 6 0 0.476643 -1.387772 0.874404 16 6 0 -3.962203 -0.885163 0.468921 17 6 0 -3.505778 -0.253436 -1.770218 18 6 0 2.647596 -0.971243 1.061112 19 6 0 -5.297949 -1.106787 0.179792 20 6 0 -4.837875 -0.462847 -2.111775 21 6 0 -3.127328 2.640821 1.370058 22 6 0 2.399824 -1.308873 2.368516 23 6 0 -5.713312 -0.886414 -1.124664 24 6 0 3.942186 -0.567592 0.494665 25 6 0 -2.675484 3.740224 -0.346859 26 6 0 5.121659 -0.596235 1.253064 27 6 0 4.007520 -0.140521 -0.839236 28 6 0 6.330166 -0.206336 0.701538 29 6 0 5.211317 0.251021 -1.402081 30 6 0 6.381957 0.221170 -0.632881 31 6 0 7.627008 0.623740 -1.206319 32 1 0 -1.531048 -2.011383 1.027999 33 1 0 -0.364652 1.030347 1.166940 34 1 0 -1.837350 0.404594 1.946583 35 1 0 -0.144509 -2.104995 -1.696913 36 1 0 -1.793003 -2.678391 -1.366016 37 1 0 -0.405652 -3.485407 -0.612976 38 1 0 -1.054399 1.230699 -1.320781 39 1 0 -2.797415 0.069817 -2.524670 40 1 0 -5.986400 -1.439256 0.947439 41 1 0 -5.196573 -0.303483 -3.122327 42 1 0 -3.541955 2.262199 2.294050 43 1 0 3.082640 -1.341143 3.205491 44 1 0 -2.695502 4.502725 -1.113419 45 1 0 5.102691 -0.932181 2.284576 46 1 0 3.095797 -0.119757 -1.425627 47 1 0 7.237136 -0.233101 1.295974 48 1 0 5.251743 0.581482 -2.434594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602970 4.267239 6.291518 0.000000 5 N 5.065173 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329188 8.708535 3.119294 4.802148 7 N 5.923262 4.725795 6.524355 2.776118 1.349364 8 N 7.145693 4.944601 6.338853 4.780481 2.188135 9 N 9.346869 12.839054 15.775451 9.535093 11.078597 10 C 3.854559 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389613 3.834599 12 C 3.662786 2.956698 6.379163 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417234 2.905933 14 C 3.915649 4.094629 6.378368 2.813352 5.019602 15 C 1.747746 4.142757 7.829399 3.017737 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249389 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250708 9.964927 4.387512 5.647971 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353276 4.133119 4.651442 21 C 5.946723 3.789754 6.065034 4.199613 1.341273 22 C 1.711199 6.000739 10.140756 5.128641 5.859903 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628510 11.122759 5.182869 6.602895 25 C 7.064455 5.350641 6.575794 4.015615 2.087523 26 C 4.701109 8.714803 12.425158 6.547439 7.725047 27 C 4.970868 8.057651 11.064627 4.904972 6.688725 28 C 6.075238 9.989724 13.528783 7.469779 8.744373 29 C 6.288259 9.419963 12.285292 6.074834 7.840288 30 C 6.762080 10.311589 13.470136 7.270891 8.800163 31 C 8.186764 11.701646 14.729313 8.496079 10.037617 32 H 2.769123 2.337695 6.065932 3.302333 4.099991 33 H 3.271475 3.889743 7.435385 2.588338 2.072547 34 H 3.395952 2.303299 6.348265 3.352709 2.058610 35 H 4.378562 4.951432 6.934987 2.524532 5.185750 36 H 4.785597 3.907399 5.443368 3.099030 5.164637 37 H 3.825287 4.602798 7.062301 3.843017 5.932343 38 H 5.198627 4.597105 6.384812 0.976462 2.440518 39 H 6.457124 4.490757 4.496051 2.322139 3.853690 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850993 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810660 11.100097 6.172399 6.682430 44 H 7.999605 6.352466 7.067401 4.610142 3.128699 45 H 4.432394 8.685993 12.661088 7.041747 7.965117 46 H 4.899608 7.440451 10.142794 3.980763 6.039627 47 H 6.775534 10.845993 14.521423 8.507407 9.647247 48 H 7.111891 9.899976 12.406591 6.233138 8.151464 6 7 8 9 10 6 N 0.000000 7 N 5.084492 0.000000 8 N 6.954640 2.253119 0.000000 9 N 7.606857 10.686748 12.684473 0.000000 10 C 3.225037 2.970196 4.486083 10.372380 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574476 2.424895 3.605097 10.418685 1.545763 13 C 4.665267 3.410805 4.381638 11.814017 1.533405 14 C 3.019233 5.375892 7.007240 10.087759 2.549315 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516054 4.292824 4.648322 12.914398 2.574927 17 C 5.491361 3.696594 4.702694 12.206109 2.546351 18 C 1.376179 5.981967 7.749317 6.861572 4.432240 19 C 6.845836 5.213176 5.191367 14.210632 3.864400 20 C 6.826388 4.720849 5.237975 13.559321 3.841439 21 C 6.047882 2.196904 1.322916 12.271406 3.592774 22 C 2.313636 6.461964 7.933932 7.770535 4.805824 23 C 7.388277 5.367059 5.445438 14.481178 4.329588 24 C 2.452006 6.698577 8.599549 5.392198 5.541377 25 C 6.393905 1.322884 1.352374 11.729508 4.116152 26 C 3.740930 7.871611 9.663123 4.830547 6.827421 27 C 2.827277 6.511856 8.592421 4.832112 5.603591 28 C 4.874850 8.731726 10.591251 3.508915 7.926344 29 C 4.211901 7.523547 9.620458 3.510231 6.895661 30 C 5.068025 8.580258 10.575974 2.591131 7.960830 31 C 6.462643 9.712676 11.714560 1.162479 9.278407 32 H 3.327777 4.960948 6.080588 10.932836 2.142672 33 H 2.957496 2.728608 4.163989 9.442302 2.158854 34 H 4.052676 3.300425 3.916869 11.098514 2.193348 35 H 2.786649 5.283346 7.156328 9.301390 2.825796 36 H 4.056753 5.498580 6.956653 11.050972 2.763860 37 H 3.253746 6.380985 7.967313 10.131028 3.498647 38 H 3.779302 1.924602 4.053502 9.705108 1.932045 39 H 5.262972 3.549462 4.946785 11.503288 2.706995 40 H 7.578349 6.047561 5.742872 15.050568 4.727331 41 H 7.568411 5.299461 5.827956 13.969148 4.711577 42 H 6.398503 3.226009 2.151714 12.878579 4.001155 43 H 3.357428 7.319023 8.674764 7.741887 5.824664 44 H 7.098057 2.102355 2.148974 11.892207 4.950476 45 H 4.104275 8.276926 9.910904 5.632043 7.117924 46 H 2.445617 5.775873 7.936392 5.652445 4.823302 47 H 5.841741 9.677766 11.461614 3.490392 8.904973 48 H 4.841548 7.667720 9.824661 3.492911 7.224341 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485576 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440608 5.902381 4.274318 2.218421 19 C 4.436255 4.400036 2.450182 4.840669 5.823003 20 C 4.740655 4.802542 2.440860 4.679556 6.165781 21 C 4.893965 2.531337 3.604571 6.108636 5.428061 22 C 3.911239 4.570746 6.186448 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562477 7.038330 5.324952 3.581464 25 C 5.633627 3.474077 4.211851 6.558672 6.141965 26 C 6.165911 6.696827 8.332079 6.600545 4.727164 27 C 5.215393 5.817162 7.052311 5.366799 4.118165 28 C 7.356752 7.825357 9.435244 7.674167 5.974060 29 C 6.577244 7.084409 8.321738 6.637884 5.503196 30 C 7.538503 7.999547 9.435847 7.695209 6.303438 31 C 8.912710 9.321903 10.734784 9.000643 7.713839 32 H 1.094529 2.815321 2.630511 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761203 1.090013 2.831088 4.230369 3.117164 35 H 2.163891 4.179222 3.540501 1.090952 2.740786 36 H 2.170751 4.235653 2.695549 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407959 2.730384 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939406 40 H 5.147264 5.084136 3.426236 5.618064 6.463661 41 H 5.624587 5.710979 3.426277 5.385979 7.023883 42 H 5.083041 2.871314 3.912439 6.384240 5.611311 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481318 4.457013 5.009795 7.273817 6.979392 45 H 6.352762 6.870014 8.599361 6.909059 4.857619 46 H 4.561173 5.220430 6.206681 4.604017 3.709173 47 H 8.296812 8.726574 10.419219 8.650217 6.871335 48 H 7.040636 7.519264 8.571934 6.966114 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811438 0.000000 19 C 1.384533 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287340 6.818519 4.491425 4.968087 22 C 6.653073 7.288292 1.372840 8.005439 8.554124 23 C 2.367677 2.385499 8.642314 1.386613 1.385708 24 C 7.910808 7.791057 1.469612 9.261208 9.159365 25 C 4.869840 4.320261 7.246756 5.536082 5.045460 26 C 9.122220 9.148246 2.509674 10.487173 10.513431 27 C 8.110626 7.571600 2.480084 9.410836 8.942273 28 C 10.317353 10.141873 3.778319 11.674592 11.519794 29 C 9.431067 8.739437 3.759510 10.714040 10.099482 30 C 10.461337 9.964241 4.270470 11.783213 11.337532 31 C 11.806482 11.181518 5.699102 13.113754 12.544872 32 H 2.737052 3.849669 4.306280 3.965766 4.815729 33 H 4.135067 4.487947 3.618176 5.466189 5.743633 34 H 2.891705 4.126895 4.774068 4.169121 5.121120 35 H 4.555613 3.838199 4.085088 5.574619 4.989633 36 H 3.359775 2.996228 5.340808 4.140544 3.838754 37 H 4.536609 4.625541 4.294871 5.497353 5.570176 38 H 4.016868 2.900674 4.922066 5.071812 4.220007 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662457 4.779959 7.091249 4.347835 5.340092 43 H 7.571430 8.327547 2.219110 8.913140 9.580150 44 H 5.756533 4.869189 7.952459 6.317575 5.499399 45 H 9.245059 9.539800 2.743334 10.612913 10.879477 46 H 7.347824 6.611914 2.666417 8.602707 7.970674 47 H 11.248751 11.171936 4.654449 12.614974 12.548762 48 H 9.771297 8.822282 4.627364 10.999149 10.148656 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812698 2.537656 9.795536 0.000000 25 C 2.088218 7.656722 5.589200 7.940970 0.000000 26 C 8.862166 3.026627 11.096593 1.402549 9.064219 27 C 7.970125 3.773514 9.753584 1.402124 7.743717 28 C 9.899364 4.409307 12.200118 2.423994 9.888185 29 C 9.106531 4.955317 10.987185 2.424555 8.688479 30 C 10.014638 5.216014 12.155827 2.801069 9.721254 31 C 11.241089 6.621019 13.425773 4.229720 10.797800 32 H 4.930326 4.212156 4.836409 5.685531 6.023367 33 H 3.204256 3.815503 6.126466 4.642652 3.869749 34 H 2.645209 4.589950 5.111002 6.037901 4.133856 35 H 6.389545 4.861600 5.729221 4.885458 6.511149 36 H 6.128666 5.779456 4.317204 6.388271 6.558664 37 H 6.990752 4.636517 5.931934 5.352029 7.578437 38 H 3.677784 5.656146 5.121142 5.612091 3.142317 39 H 4.678442 7.270169 3.372959 7.412483 4.269616 40 H 4.999993 8.506774 2.161903 9.977055 6.282069 41 H 5.756061 9.426845 2.144175 9.832055 5.514588 42 H 1.081217 6.932736 5.129929 8.201089 3.147972 43 H 7.601878 1.080651 9.814571 2.947164 8.461410 44 H 3.133819 8.477080 6.176579 8.506054 1.081399 45 H 9.018641 2.730281 11.340676 2.164134 9.447530 46 H 7.359614 4.036570 8.847527 2.145799 7.026441 47 H 10.755791 5.070229 13.190922 3.407444 10.804918 48 H 9.430010 5.897182 11.140156 3.408206 8.785057 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805277 6.136972 8.072388 7.515533 8.387995 33 H 5.723006 4.950915 6.823970 6.188590 7.029285 34 H 7.064731 6.497726 8.284424 7.805181 8.616512 35 H 6.221836 4.672699 7.160928 5.858550 7.009848 36 H 7.681634 6.353294 8.739091 7.592316 8.704879 37 H 6.510037 5.542161 7.606017 6.792196 7.733741 38 H 6.935853 5.266417 7.790163 6.342364 7.536030 39 H 8.799240 7.013706 9.684907 8.089056 9.373508 40 H 11.144194 10.235104 12.380563 11.565731 12.578977 41 H 11.211408 9.484429 12.144838 10.563659 11.854744 42 H 9.182183 8.519690 10.299928 9.712157 10.545935 43 H 2.919666 4.319341 4.254877 5.319395 5.297113 44 H 9.628481 8.158763 10.340794 8.982099 10.048029 45 H 1.085005 3.403576 2.130623 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346515 3.260660 0.000000 34 H 9.978121 2.602799 1.779958 0.000000 35 H 8.251252 3.058822 4.252115 4.736962 0.000000 36 H 9.983295 2.498965 4.712833 4.525492 1.776459 37 H 9.042167 2.476300 4.854052 4.871675 1.774445 38 H 8.703352 4.031755 2.589334 3.459932 3.477963 39 H 10.522047 4.307730 4.524261 4.585401 3.528866 40 H 13.936266 4.492658 6.144198 4.648945 6.446975 41 H 12.999041 5.794670 6.597301 6.122059 5.549829 42 H 11.818750 4.889799 3.589302 2.545015 6.822228 43 H 6.631448 5.145562 4.654404 5.370173 5.918743 44 H 11.027664 6.955230 4.763434 5.186011 7.107038 45 H 4.580330 6.837408 5.915443 7.075689 6.690356 46 H 4.597038 5.568322 4.474243 5.998557 3.809770 47 H 2.673508 8.950706 7.707148 9.120102 8.182301 48 H 2.674384 8.044797 6.687034 8.335541 6.072963 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147057 4.691985 2.415595 0.000000 40 H 4.946929 6.145435 6.049637 4.949997 0.000000 41 H 4.506563 6.274903 4.770418 2.500501 4.298466 42 H 6.392523 7.163949 4.507652 5.346115 4.635671 43 H 6.816070 5.598816 6.649556 8.330702 9.346438 44 H 7.242012 8.324910 3.666385 4.653246 7.098189 45 H 7.995416 6.727304 7.455629 9.302931 11.180921 46 H 5.518199 4.924240 4.365644 5.997814 9.479389 47 H 9.726719 8.522547 8.817011 10.741569 13.283004 48 H 7.835629 7.201667 6.436575 8.065908 11.908711 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472029 7.596055 0.000000 44 H 5.778470 4.165007 9.283895 0.000000 45 H 11.649236 9.215967 2.257418 10.094374 0.000000 46 H 8.466164 7.973045 4.789489 7.416466 4.295726 47 H 13.195585 11.109072 4.704662 11.264570 2.453957 48 H 10.508257 10.124920 6.341297 8.959931 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480701801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000002520 -0.000001643 2 9 0.000000324 -0.000001897 -0.000000281 3 9 -0.000000257 0.000001105 0.000000287 4 8 -0.000000229 0.000001137 0.000000536 5 7 0.000000032 -0.000000800 0.000002552 6 7 -0.000000099 -0.000000251 -0.000001190 7 7 -0.000000238 0.000000271 0.000003210 8 7 -0.000000033 -0.000000936 0.000004480 9 7 -0.000000444 0.000001907 -0.000000546 10 6 -0.000000082 0.000000056 0.000000202 11 6 0.000000116 -0.000000363 -0.000001287 12 6 0.000000215 -0.000001129 0.000001172 13 6 -0.000000102 0.000000298 0.000000214 14 6 -0.000000097 0.000000890 -0.000002229 15 6 0.000000315 -0.000000776 -0.000001487 16 6 0.000000202 -0.000000544 -0.000000180 17 6 -0.000000272 0.000001568 0.000000546 18 6 0.000000298 -0.000000941 -0.000001304 19 6 0.000000032 -0.000000421 -0.000000029 20 6 -0.000000319 0.000001897 0.000000486 21 6 0.000000182 -0.000001461 0.000003148 22 6 0.000000406 -0.000002290 -0.000001639 23 6 -0.000000180 0.000000849 0.000000424 24 6 0.000000113 -0.000000362 -0.000001166 25 6 -0.000000173 0.000000300 0.000004169 26 6 0.000000325 -0.000001014 -0.000001432 27 6 -0.000000139 0.000000962 -0.000000922 28 6 0.000000058 -0.000000479 -0.000001262 29 6 -0.000000284 0.000001524 -0.000000649 30 6 -0.000000131 0.000000843 -0.000000874 31 6 -0.000000093 0.000001510 -0.000000818 32 1 0.000000324 -0.000001083 -0.000001598 33 1 0.000000191 -0.000001184 0.000001169 34 1 0.000000360 -0.000001958 0.000000798 35 1 -0.000000236 0.000001626 -0.000001959 36 1 -0.000000138 0.000001246 -0.000002195 37 1 0.000000024 0.000000561 -0.000003272 38 1 -0.000000331 0.000001258 0.000001449 39 1 -0.000000475 0.000002368 0.000000662 40 1 0.000000252 -0.000001179 -0.000000187 41 1 -0.000000584 0.000002849 0.000000734 42 1 0.000000369 -0.000002373 0.000002907 43 1 0.000000660 -0.000003047 -0.000001799 44 1 -0.000000400 0.000001004 0.000005008 45 1 0.000000467 -0.000002043 -0.000001761 46 1 -0.000000267 0.000001478 -0.000000624 47 1 0.000000253 -0.000001007 -0.000001465 48 1 -0.000000486 0.000002551 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001362 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 0.000000043 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 4.09D-11 DEPred=-1.54D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00176 0.00292 0.00363 0.00561 Eigenvalues --- 0.00583 0.00982 0.01252 0.01508 0.01564 Eigenvalues --- 0.01820 0.01931 0.01979 0.02070 0.02080 Eigenvalues --- 0.02136 0.02146 0.02167 0.02177 0.02194 Eigenvalues --- 0.02197 0.02209 0.02211 0.02239 0.02248 Eigenvalues --- 0.02254 0.02272 0.02279 0.02306 0.02477 Eigenvalues --- 0.02520 0.02608 0.02894 0.03216 0.03897 Eigenvalues --- 0.04902 0.04979 0.05529 0.05622 0.05695 Eigenvalues --- 0.05800 0.05859 0.06546 0.06664 0.06819 Eigenvalues --- 0.07546 0.08160 0.08558 0.09366 0.12512 Eigenvalues --- 0.14637 0.14941 0.15749 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16064 0.16076 0.16165 0.16903 0.17388 Eigenvalues --- 0.17761 0.18938 0.20129 0.21991 0.22325 Eigenvalues --- 0.22770 0.23103 0.23424 0.23982 0.24234 Eigenvalues --- 0.24396 0.24711 0.24936 0.24990 0.25033 Eigenvalues --- 0.25126 0.25740 0.25880 0.26555 0.27379 Eigenvalues --- 0.28589 0.28730 0.29642 0.30577 0.31467 Eigenvalues --- 0.32553 0.33040 0.33980 0.34451 0.34498 Eigenvalues --- 0.34533 0.34635 0.34812 0.35112 0.35336 Eigenvalues --- 0.35412 0.35418 0.35468 0.35520 0.35552 Eigenvalues --- 0.35600 0.35644 0.35799 0.35938 0.36040 Eigenvalues --- 0.36399 0.41367 0.42098 0.42525 0.42774 Eigenvalues --- 0.42995 0.44818 0.45235 0.45825 0.46281 Eigenvalues --- 0.46742 0.46991 0.47596 0.47693 0.47837 Eigenvalues --- 0.48751 0.49035 0.49348 0.50394 0.52796 Eigenvalues --- 0.53664 0.54290 0.56503 0.57093 0.61350 Eigenvalues --- 0.64445 0.66632 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.76078856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37140 0.62860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.733229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706921 2.571205 2 9 0 -3.564563 -1.105302 1.741177 3 9 0 -7.000141 -1.093519 -1.430068 4 8 0 -0.861770 0.275473 -1.258440 5 7 0 -2.122294 2.034147 0.721349 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818820 2.733219 -0.392197 8 7 0 -3.501141 3.733178 0.724236 9 7 0 8.640331 0.951442 -1.672318 10 6 0 -1.551565 -0.214006 -0.138223 11 6 0 -0.886398 -1.566810 0.263282 12 6 0 -1.423451 0.801867 1.019780 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518198 -0.931492 15 6 0 0.476645 -1.387767 0.874400 16 6 0 -3.962203 -0.885169 0.468914 17 6 0 -3.505776 -0.253423 -1.770219 18 6 0 2.647598 -0.971237 1.061109 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837871 -0.462836 -2.111780 21 6 0 -3.127341 2.640811 1.370079 22 6 0 2.399823 -1.308865 2.368514 23 6 0 -5.713309 -0.886413 -1.124674 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675498 3.740228 -0.346829 26 6 0 5.121652 -0.596180 1.253079 27 6 0 4.007535 -0.140582 -0.839258 28 6 0 6.330161 -0.206290 0.701551 29 6 0 5.211334 0.250951 -1.402106 30 6 0 6.381964 0.221153 -0.632888 31 6 0 7.627017 0.623714 -1.206329 32 1 0 -1.531044 -2.011384 1.027991 33 1 0 -0.364660 1.030348 1.166954 34 1 0 -1.837357 0.404585 1.946590 35 1 0 -0.144507 -2.104975 -1.696922 36 1 0 -1.792998 -2.678379 -1.366028 37 1 0 -0.405644 -3.485395 -0.612994 38 1 0 -1.054404 1.230714 -1.320768 39 1 0 -2.797412 0.069838 -2.524667 40 1 0 -5.986399 -1.439272 0.947424 41 1 0 -5.196568 -0.303465 -3.122332 42 1 0 -3.541968 2.262181 2.294068 43 1 0 3.082639 -1.341137 3.205489 44 1 0 -2.695518 4.502735 -1.113383 45 1 0 5.102676 -0.932072 2.284608 46 1 0 3.095819 -0.119859 -1.425662 47 1 0 7.237124 -0.233012 1.296000 48 1 0 5.251769 0.581363 -2.434634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065163 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802157 7 N 5.923252 4.725795 6.524353 2.776119 1.349364 8 N 7.145682 4.944601 6.338851 4.780482 2.188135 9 N 9.346870 12.839064 15.775453 9.535101 11.078627 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662777 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946713 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128636 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182871 6.602908 25 C 7.064445 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547430 7.725031 27 C 4.970869 8.057667 11.064632 4.904992 6.688777 28 C 6.075239 9.989725 13.528782 7.469774 8.744366 29 C 6.288260 9.419979 12.285297 6.074853 7.840341 30 C 6.762081 10.311598 13.470138 7.270897 8.800188 31 C 8.186765 11.701656 14.729315 8.496087 10.037645 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271463 3.889744 7.435385 2.588337 2.072547 34 H 3.395944 2.303300 6.348265 3.352709 2.058610 35 H 4.378566 4.951430 6.934982 2.524533 5.185750 36 H 4.785600 3.907395 5.443365 3.099032 5.164637 37 H 3.825295 4.602796 7.062300 3.843017 5.932343 38 H 5.198619 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850983 3.412644 6.090063 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172394 6.682426 44 H 7.999595 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685986 12.661085 7.041730 7.965075 46 H 4.899610 7.440474 10.142803 3.980800 6.039710 47 H 6.775534 10.845990 14.521420 8.507397 9.647223 48 H 7.111892 9.899997 12.406599 6.233167 8.151540 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954649 2.253119 0.000000 9 N 7.606857 10.686781 12.684513 0.000000 10 C 3.225041 2.970196 4.486084 10.372390 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574484 2.424895 3.605097 10.418708 1.545763 13 C 4.665269 3.410805 4.381638 11.814024 1.533405 14 C 3.019230 5.375893 7.007240 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648322 12.914406 2.574927 17 C 5.491362 3.696592 4.702693 12.206113 2.546351 18 C 1.376179 5.981972 7.749322 6.861572 4.432242 19 C 6.845838 5.213175 5.191367 14.210638 3.864400 20 C 6.826388 4.720847 5.237974 13.559323 3.841438 21 C 6.047891 2.196904 1.322916 12.271441 3.592774 22 C 2.313636 6.461959 7.933929 7.770537 4.805821 23 C 7.388278 5.367057 5.445437 14.481181 4.329588 24 C 2.452006 6.698590 8.599564 5.392198 5.541382 25 C 6.393914 1.322884 1.352374 11.729546 4.116152 26 C 3.740933 7.871593 9.663104 4.830547 6.827416 27 C 2.827275 6.511913 8.592482 4.832112 5.603609 28 C 4.874851 8.731717 10.591242 3.508915 7.926341 29 C 4.211899 7.523606 9.620523 3.510231 6.895679 30 C 5.068025 8.580284 10.576004 2.591130 7.960838 31 C 6.462643 9.712706 11.714595 1.162478 9.278416 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442328 2.158854 34 H 4.052684 3.300425 3.916868 11.098536 2.193349 35 H 2.786646 5.283346 7.156328 9.301380 2.825795 36 H 4.056750 5.498582 6.956653 11.050963 2.763861 37 H 3.253739 6.380986 7.967314 10.131009 3.498647 38 H 3.779308 1.924603 4.053503 9.705126 1.932045 39 H 5.262972 3.549461 4.946784 11.503291 2.706995 40 H 7.578352 6.047560 5.742871 15.050575 4.727331 41 H 7.568411 5.299459 5.827954 13.969148 4.711577 42 H 6.398513 3.226009 2.151714 12.878613 4.001155 43 H 3.357428 7.319018 8.674760 7.741890 5.824662 44 H 7.098066 2.102355 2.148974 11.892248 4.950476 45 H 4.104279 8.276880 9.910852 5.632042 7.117911 46 H 2.445612 5.775966 7.936488 5.652445 4.823334 47 H 5.841743 9.677740 11.461584 3.490392 8.904965 48 H 4.841545 7.667807 9.824756 3.492912 7.224367 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570743 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562487 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696815 8.332075 6.600556 4.727166 27 C 5.215391 5.817202 7.052324 5.366775 4.118164 28 C 7.356753 7.825353 9.435242 7.674173 5.974061 29 C 6.577242 7.084449 8.321751 6.637861 5.503194 30 C 7.538503 7.999565 9.435853 7.695201 6.303438 31 C 8.912710 9.321924 10.734791 9.000633 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869982 8.599352 6.909084 4.857623 46 H 4.561168 5.220495 6.206703 4.603975 3.709171 47 H 8.296814 8.726558 10.419213 8.650230 6.871337 48 H 7.040632 7.519319 8.571953 6.966080 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818525 4.491425 4.968086 22 C 6.653073 7.288290 1.372841 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246761 5.536081 5.045458 26 C 9.122218 9.148242 2.509674 10.487172 10.513428 27 C 8.110638 7.571609 2.480084 9.410847 8.942280 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431080 8.739446 3.759510 10.714050 10.099488 30 C 10.461344 9.964243 4.270470 11.783218 11.337533 31 C 11.806490 11.181522 5.699102 13.113760 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126895 4.774074 4.169122 5.121120 35 H 4.555610 3.838196 4.085089 5.574615 4.989629 36 H 3.359771 2.996229 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091256 4.347835 5.340091 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756532 4.869188 7.952464 6.317574 5.499397 45 H 9.245052 9.539792 2.743335 10.612908 10.879471 46 H 7.347843 6.611930 2.666417 8.602722 7.970686 47 H 11.248747 11.171929 4.654449 12.614970 12.548756 48 H 9.771315 8.822297 4.627364 10.999163 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812712 2.537656 9.795538 0.000000 25 C 2.088218 7.656717 5.589199 7.940983 0.000000 26 C 8.862149 3.026626 11.096591 1.402549 9.064198 27 C 7.970181 3.773516 9.753591 1.402124 7.743779 28 C 9.899357 4.409307 12.200117 2.423994 9.888175 29 C 9.106588 4.955319 10.987193 2.424555 8.688544 30 C 10.014665 5.216015 12.155830 2.801069 9.721283 31 C 11.241120 6.621021 13.425776 4.229720 10.797834 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815499 6.126466 4.642665 3.869750 34 H 2.645209 4.589949 5.111002 6.037912 4.133856 35 H 6.389545 4.861603 5.729217 4.885456 6.511149 36 H 6.128665 5.779457 4.317202 6.388268 6.558665 37 H 6.990752 4.636520 5.931934 5.352021 7.578437 38 H 3.677785 5.656142 5.121141 5.612097 3.142318 39 H 4.678441 7.270165 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932734 5.129928 8.201103 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461406 44 H 3.133818 8.477075 6.176578 8.506068 1.081399 45 H 9.018594 2.730279 11.340671 2.164135 9.447478 46 H 7.359701 4.036573 8.847539 2.145799 7.026540 47 H 10.755765 5.070229 13.190918 3.407444 10.804888 48 H 9.430093 5.897185 11.140167 3.408206 8.785154 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136968 8.072389 7.515530 8.387994 33 H 5.722991 4.950965 6.823965 6.188638 7.029307 34 H 7.064722 6.497763 8.284422 7.805217 8.616530 35 H 6.221849 4.672674 7.160936 5.858527 7.009841 36 H 7.681645 6.353274 8.739097 7.592295 8.704872 37 H 6.510053 5.542122 7.606025 6.792159 7.733726 38 H 6.935841 5.266453 7.790157 6.342399 7.536044 39 H 8.799235 7.013715 9.684902 8.089065 9.373509 40 H 11.144193 10.235114 12.380564 11.565742 12.578983 41 H 11.211404 9.484433 12.144834 10.563663 11.854744 42 H 9.182167 8.519742 10.299922 9.712211 10.545961 43 H 2.919664 4.319345 4.254877 5.319400 5.297116 44 H 9.628459 8.158827 10.340783 8.982168 10.048060 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978141 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252118 4.736963 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042150 2.476301 4.854053 4.871675 1.774444 38 H 8.703368 4.031756 2.589334 3.459932 3.477963 39 H 10.522050 4.307732 4.524261 4.585401 3.528864 40 H 13.936272 4.492660 6.144198 4.648945 6.446971 41 H 12.999041 5.794673 6.597300 6.122059 5.549825 42 H 11.818781 4.889798 3.589301 2.545015 6.822228 43 H 6.631451 5.145561 4.654400 5.370171 5.918746 44 H 11.027700 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915404 7.075660 6.690382 46 H 4.597038 5.568316 4.474322 5.998613 3.809722 47 H 2.673509 8.950709 7.707129 9.120088 8.182316 48 H 2.674384 8.044791 6.687100 8.335592 6.072926 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691986 2.415593 0.000000 40 H 4.946924 6.145434 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770416 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346114 4.635671 43 H 6.816071 5.598819 6.649552 8.330699 9.346440 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995439 6.727343 7.455602 9.302921 11.180917 46 H 5.518163 4.924176 4.365708 5.997831 9.479403 47 H 9.726732 8.522567 8.816994 10.741561 13.283001 48 H 7.835598 7.201612 6.436627 8.065922 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649231 9.215921 2.257410 10.094320 0.000000 46 H 8.466173 7.973125 4.789494 7.416569 4.295727 47 H 13.195579 11.109048 4.704660 11.264537 2.453956 48 H 10.508264 10.124998 6.341302 8.960036 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476047372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2412 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000002528 -0.000001666 2 9 0.000000364 -0.000001868 -0.000000317 3 9 -0.000000191 0.000001120 0.000000328 4 8 -0.000000245 0.000001187 0.000000511 5 7 0.000000251 -0.000000792 0.000002239 6 7 0.000000163 -0.000000200 -0.000001124 7 7 -0.000000320 0.000000325 0.000003249 8 7 -0.000000069 -0.000000690 0.000004319 9 7 -0.000000379 0.000001945 -0.000000581 10 6 0.000000034 0.000000099 0.000000174 11 6 0.000000135 -0.000000341 -0.000001290 12 6 0.000000134 -0.000001032 0.000001161 13 6 -0.000000004 0.000000331 0.000000212 14 6 -0.000000082 0.000000865 -0.000002225 15 6 0.000000211 -0.000000834 -0.000001410 16 6 0.000000106 -0.000000649 0.000000051 17 6 -0.000000412 0.000001584 0.000000369 18 6 0.000000309 -0.000000931 -0.000001381 19 6 0.000000005 -0.000000399 -0.000000066 20 6 -0.000000372 0.000001858 0.000000572 21 6 0.000000144 -0.000001550 0.000003308 22 6 0.000000522 -0.000002222 -0.000001775 23 6 -0.000000157 0.000000880 0.000000260 24 6 0.000000055 -0.000000369 -0.000001210 25 6 -0.000000090 0.000000072 0.000004235 26 6 0.000000091 -0.000001083 -0.000001502 27 6 -0.000000183 0.000000920 -0.000000659 28 6 0.000000119 -0.000000567 -0.000001059 29 6 -0.000000543 0.000001560 -0.000000747 30 6 -0.000000229 0.000000816 -0.000000847 31 6 0.000000129 0.000001568 -0.000000899 32 1 0.000000254 -0.000001090 -0.000001588 33 1 0.000000172 -0.000001194 0.000001159 34 1 0.000000338 -0.000002009 0.000000849 35 1 -0.000000230 0.000001644 -0.000001958 36 1 -0.000000167 0.000001248 -0.000002208 37 1 0.000000020 0.000000564 -0.000003255 38 1 -0.000000304 0.000001220 0.000001492 39 1 -0.000000463 0.000002347 0.000000684 40 1 0.000000244 -0.000001174 -0.000000189 41 1 -0.000000557 0.000002838 0.000000779 42 1 0.000000302 -0.000002423 0.000003047 43 1 0.000000637 -0.000003050 -0.000001806 44 1 -0.000000399 0.000000976 0.000005021 45 1 0.000000494 -0.000002083 -0.000001798 46 1 -0.000000219 0.000001528 -0.000000605 47 1 0.000000317 -0.000001033 -0.000001491 48 1 -0.000000446 0.000002614 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000055 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= -2.46D-11 DEPred=-2.73D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00265 0.00286 0.00365 0.00540 Eigenvalues --- 0.00559 0.00979 0.01235 0.01484 0.01571 Eigenvalues --- 0.01820 0.01918 0.01962 0.02070 0.02081 Eigenvalues --- 0.02135 0.02145 0.02157 0.02175 0.02193 Eigenvalues --- 0.02196 0.02208 0.02212 0.02235 0.02244 Eigenvalues --- 0.02255 0.02269 0.02278 0.02306 0.02469 Eigenvalues --- 0.02519 0.02609 0.02893 0.03249 0.03874 Eigenvalues --- 0.04828 0.04953 0.05513 0.05616 0.05695 Eigenvalues --- 0.05792 0.05853 0.06488 0.06664 0.06791 Eigenvalues --- 0.07465 0.08078 0.08539 0.09340 0.12268 Eigenvalues --- 0.14171 0.14606 0.15744 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16008 0.16019 Eigenvalues --- 0.16048 0.16075 0.16134 0.16894 0.17410 Eigenvalues --- 0.17678 0.18885 0.20139 0.21986 0.22322 Eigenvalues --- 0.22738 0.22986 0.23415 0.23809 0.24181 Eigenvalues --- 0.24389 0.24717 0.24923 0.24993 0.25021 Eigenvalues --- 0.25107 0.25720 0.25877 0.26560 0.27378 Eigenvalues --- 0.28502 0.28678 0.29636 0.30416 0.31409 Eigenvalues --- 0.32493 0.32993 0.33922 0.34444 0.34484 Eigenvalues --- 0.34525 0.34629 0.34816 0.35091 0.35200 Eigenvalues --- 0.35402 0.35417 0.35462 0.35510 0.35553 Eigenvalues --- 0.35604 0.35642 0.35760 0.35946 0.36024 Eigenvalues --- 0.36412 0.41275 0.42063 0.42458 0.42730 Eigenvalues --- 0.42956 0.44680 0.45144 0.45841 0.46297 Eigenvalues --- 0.46749 0.46965 0.47596 0.47693 0.47772 Eigenvalues --- 0.48715 0.49006 0.49354 0.50376 0.52670 Eigenvalues --- 0.53507 0.54205 0.56267 0.57067 0.61265 Eigenvalues --- 0.64433 0.66690 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.29538793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48501 0.51499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 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1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 -0.00000 0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 -0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 -0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 -0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 -0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 0.00000 2.09222 A82 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 -0.00000 0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 -0.00000 0.00000 0.00000 -0.00438 D4 3.13353 0.00000 -0.00000 0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 0.00000 1.39698 D8 3.10358 -0.00000 -0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 -0.00000 -0.00000 0.00000 0.00000 0.00079 D10 -0.98874 0.00000 0.00000 -0.00000 -0.00000 -0.98874 D11 1.09639 -0.00000 -0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 0.00000 0.00000 -0.00000 -0.00000 -3.12599 D13 2.10486 0.00000 -0.00000 -0.00000 -0.00000 2.10485 D14 -2.09319 -0.00000 -0.00000 -0.00000 -0.00000 -2.09319 D15 -0.03239 0.00000 -0.00000 -0.00000 -0.00000 -0.03240 D16 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 0.00000 -0.00000 0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 0.00000 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 -0.00000 -0.00000 -0.91714 D31 1.24912 -0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82147 -0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 0.00000 0.00000 -0.00000 -0.00000 1.17938 D37 -2.93753 -0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 0.00000 0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 -0.00000 -0.00000 0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 0.00000 -0.00000 -0.91525 D41 -3.01619 -0.00000 -0.00000 0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 -0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 -0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 -0.00000 0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 -0.00000 3.11317 D59 1.02340 -0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 -0.00000 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0.00215 0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00000 0.00000 -3.13584 D87 3.13919 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04980 0.00000 0.00002 0.00000 0.00003 -3.04977 D90 0.09234 0.00000 0.00002 0.00000 0.00003 0.09236 D91 0.09603 0.00000 0.00003 0.00000 0.00003 0.09606 D92 -3.04502 0.00000 0.00003 -0.00000 0.00003 -3.04499 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 -0.00000 0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 0.00000 -3.13683 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13028 D105 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 -0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.404497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706915 2.571209 2 9 0 -3.564564 -1.105297 1.741179 3 9 0 -7.000140 -1.093524 -1.430069 4 8 0 -0.861769 0.275470 -1.258439 5 7 0 -2.122294 2.034149 0.721344 6 7 0 1.547171 -1.025372 0.236493 7 7 0 -1.818819 2.733218 -0.392203 8 7 0 -3.501143 3.733179 0.724225 9 7 0 8.640330 0.951445 -1.672319 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263287 12 6 0 -1.423451 0.801870 1.019779 13 6 0 -3.028293 -0.454903 -0.473742 14 6 0 -0.802944 -2.518200 -0.931484 15 6 0 0.476646 -1.387764 0.874404 16 6 0 -3.962204 -0.885168 0.468915 17 6 0 -3.505774 -0.253428 -1.770219 18 6 0 2.647599 -0.971236 1.061111 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837869 -0.462842 -2.111781 21 6 0 -3.127344 2.640813 1.370071 22 6 0 2.399825 -1.308861 2.368517 23 6 0 -5.713308 -0.886417 -1.124675 24 6 0 3.942190 -0.567592 0.494663 25 6 0 -2.675499 3.740227 -0.346839 26 6 0 5.121657 -0.596208 1.253070 27 6 0 4.007529 -0.140554 -0.839249 28 6 0 6.330166 -0.206317 0.701542 29 6 0 5.211328 0.250979 -1.402097 30 6 0 6.381963 0.221155 -0.632888 31 6 0 7.627016 0.623716 -1.206330 32 1 0 -1.531044 -2.011381 1.027997 33 1 0 -0.364661 1.030351 1.166953 34 1 0 -1.837359 0.404590 1.946590 35 1 0 -0.144507 -2.104979 -1.696916 36 1 0 -1.792999 -2.678383 -1.366019 37 1 0 -0.405643 -3.485396 -0.612984 38 1 0 -1.054403 1.230711 -1.320770 39 1 0 -2.797410 0.069831 -2.524668 40 1 0 -5.986400 -1.439271 0.947425 41 1 0 -5.196565 -0.303474 -3.122334 42 1 0 -3.541973 2.262185 2.294059 43 1 0 3.082641 -1.341131 3.205491 44 1 0 -2.695518 4.502732 -1.113395 45 1 0 5.102685 -0.932125 2.284592 46 1 0 3.095810 -0.119811 -1.425646 47 1 0 7.237133 -0.233062 1.295984 48 1 0 5.251759 0.581414 -2.434618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708535 3.119295 4.802157 7 N 5.923253 4.725796 6.524355 2.776119 1.349364 8 N 7.145685 4.944600 6.338850 4.780481 2.188135 9 N 9.346870 12.839065 15.775452 9.535100 11.078626 10 C 3.854554 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662778 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529321 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353275 4.133118 4.651441 21 C 5.946715 3.789753 6.065032 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128636 5.859902 23 C 7.488706 3.588611 1.338691 4.990521 4.983259 24 C 3.976586 7.628518 11.122759 5.182870 6.602909 25 C 7.064446 5.350641 6.575793 4.015615 2.087523 26 C 4.701109 8.714807 12.425157 6.547434 7.725047 27 C 4.970869 8.057664 11.064628 4.904984 6.688761 28 C 6.075238 9.989730 13.528782 7.469778 8.744379 29 C 6.288259 9.419976 12.285293 6.074846 7.840326 30 C 6.762081 10.311599 13.470136 7.270896 8.800187 31 C 8.186765 11.701657 14.729313 8.496086 10.037644 32 H 2.769123 2.337696 6.065935 3.302334 4.099991 33 H 3.271464 3.889745 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934980 2.524532 5.185750 36 H 4.785600 3.907394 5.443363 3.099034 5.164637 37 H 3.825294 4.602797 7.062299 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448805 42 H 5.850987 3.412641 6.090060 4.873476 2.130944 43 H 2.446808 6.810666 11.100099 6.172394 6.682429 44 H 7.999596 6.352466 7.067400 4.610143 3.128699 45 H 4.432394 8.685994 12.661087 7.041738 7.965102 46 H 4.899609 7.440467 10.142797 3.980783 6.039678 47 H 6.775534 10.845997 14.521422 8.507402 9.647245 48 H 7.111892 9.899991 12.406593 6.233155 8.151515 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686778 12.684512 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418707 1.545763 13 C 4.665269 3.410805 4.381637 11.814023 1.533405 14 C 3.019230 5.375893 7.007239 10.087750 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648321 12.914406 2.574927 17 C 5.491361 3.696594 4.702691 12.206111 2.546351 18 C 1.376179 5.981972 7.749325 6.861572 4.432242 19 C 6.845838 5.213176 5.191365 14.210638 3.864400 20 C 6.826387 4.720849 5.237972 13.559321 3.841438 21 C 6.047892 2.196903 1.322916 12.271441 3.592774 22 C 2.313636 6.461961 7.933933 7.770537 4.805822 23 C 7.388277 5.367059 5.445436 14.481180 4.329588 24 C 2.452006 6.698590 8.599566 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729543 4.116152 26 C 3.740931 7.871608 9.663124 4.830547 6.827420 27 C 2.827276 6.511894 8.592463 4.832112 5.603603 28 C 4.874850 8.731730 10.591260 3.508915 7.926345 29 C 4.211900 7.523587 9.620505 3.510231 6.895674 30 C 5.068025 8.580281 10.576004 2.591131 7.960837 31 C 6.462643 9.712704 11.714595 1.162478 9.278415 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442328 2.158854 34 H 4.052685 3.300425 3.916868 11.098536 2.193349 35 H 2.786646 5.283346 7.156327 9.301381 2.825795 36 H 4.056750 5.498583 6.956652 11.050964 2.763861 37 H 3.253738 6.380986 7.967313 10.131010 3.498647 38 H 3.779307 1.924603 4.053503 9.705123 1.932045 39 H 5.262971 3.549462 4.946783 11.503288 2.706995 40 H 7.578352 6.047561 5.742870 15.050575 4.727331 41 H 7.568410 5.299460 5.827952 13.969145 4.711577 42 H 6.398514 3.226009 2.151714 12.878614 4.001154 43 H 3.357428 7.319019 8.674763 7.741889 5.824662 44 H 7.098065 2.102355 2.148974 11.892244 4.950476 45 H 4.104277 8.276907 9.910886 5.632043 7.117919 46 H 2.445614 5.775929 7.936451 5.652445 4.823321 47 H 5.841742 9.677761 11.461612 3.490392 8.904972 48 H 4.841546 7.667777 9.824724 3.492912 7.224358 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936317 5.562488 7.038333 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696827 8.332079 6.600548 4.727165 27 C 5.215392 5.817190 7.052319 5.366783 4.118165 28 C 7.356752 7.825363 9.435244 7.674167 5.974061 29 C 6.577243 7.084438 8.321746 6.637869 5.503195 30 C 7.538503 7.999565 9.435852 7.695201 6.303438 31 C 8.912710 9.321924 10.734790 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624587 5.710978 3.426277 5.385976 7.023882 42 H 5.083041 2.871313 3.912436 6.384238 5.611314 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352764 6.870003 8.599357 6.909069 4.857621 46 H 4.561171 5.220471 6.206693 4.603993 3.709172 47 H 8.296813 8.726574 10.419218 8.650220 6.871336 48 H 7.040634 7.519302 8.571945 6.966093 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287338 6.818528 4.491423 4.968084 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791056 1.469612 9.261212 9.159364 25 C 4.869840 4.320260 7.246763 5.536081 5.045458 26 C 9.122222 9.148243 2.509674 10.487175 10.513428 27 C 8.110634 7.571603 2.480084 9.410843 8.942275 28 C 10.317356 10.141871 3.778319 11.674594 11.519792 29 C 9.431076 8.739440 3.759510 10.714046 10.099483 30 C 10.461344 9.964241 4.270470 11.783218 11.337531 31 C 11.806490 11.181520 5.699102 13.113760 12.544872 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891706 4.126896 4.774077 4.169122 5.121120 35 H 4.555608 3.838193 4.085088 5.574614 4.989626 36 H 3.359770 2.996228 5.340807 4.140539 3.838752 37 H 4.536609 4.625541 4.294867 5.497351 5.570175 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779956 7.091260 4.347833 5.340088 43 H 7.571433 8.327545 2.219110 8.913143 9.580149 44 H 5.756532 4.869188 7.952465 6.317574 5.499397 45 H 9.245058 9.539795 2.743335 10.612913 10.879473 46 H 7.347835 6.611921 2.666417 8.602715 7.970678 47 H 11.248752 11.171932 4.654449 12.614975 12.548758 48 H 9.771309 8.822289 4.627364 10.999157 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035109 8.843290 0.000000 24 C 7.812715 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589199 7.940984 0.000000 26 C 8.862168 3.026627 11.096593 1.402549 9.064216 27 C 7.970164 3.773515 9.753587 1.402124 7.743758 28 C 9.899373 4.409307 12.200118 2.423994 9.888190 29 C 9.106573 4.955318 10.987189 2.424555 8.688524 30 C 10.014665 5.216015 12.155828 2.801069 9.721281 31 C 11.241120 6.621021 13.425775 4.229721 10.797832 32 H 4.930325 4.212156 4.836412 5.685531 6.023367 33 H 3.204257 3.815501 6.126466 4.642667 3.869750 34 H 2.645209 4.589952 5.111003 6.037914 4.133856 35 H 6.389544 4.861602 5.729214 4.885455 6.511148 36 H 6.128664 5.779456 4.317200 6.388268 6.558665 37 H 6.990752 4.636518 5.931933 5.352020 7.578437 38 H 3.677784 5.656143 5.121141 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412481 4.269614 40 H 4.999992 8.506778 2.161903 9.977059 6.282068 41 H 5.756058 9.426844 2.144175 9.832053 5.514586 42 H 1.081217 6.932739 5.129925 8.201107 3.147972 43 H 7.601879 1.080651 9.814572 2.947164 8.461408 44 H 3.133818 8.477077 6.176578 8.506068 1.081399 45 H 9.018626 2.730280 11.340675 2.164135 9.447510 46 H 7.359668 4.036571 8.847532 2.145799 7.026501 47 H 10.755790 5.070229 13.190921 3.407444 10.804913 48 H 9.430066 5.897183 11.140160 3.408207 8.785120 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136969 8.072388 7.515531 8.387994 33 H 5.723006 4.950951 6.823977 6.188626 7.029308 34 H 7.064734 6.497753 8.284432 7.805209 8.616531 35 H 6.221841 4.672683 7.160930 5.858535 7.009841 36 H 7.681637 6.353282 8.739091 7.592302 8.704872 37 H 6.510040 5.542135 7.606015 6.792170 7.733726 38 H 6.935849 5.266440 7.790164 6.342387 7.536042 39 H 8.799236 7.013708 9.684902 8.089059 9.373507 40 H 11.144196 10.235111 12.380566 11.565738 12.578983 41 H 11.211404 9.484428 12.144834 10.563658 11.854741 42 H 9.182187 8.519727 10.299939 9.712198 10.545963 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628477 8.158805 10.340798 8.982147 10.048057 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978142 2.602798 1.779958 0.000000 35 H 8.251245 3.058822 4.252119 4.736963 0.000000 36 H 9.983288 2.498965 4.712835 4.525491 1.776459 37 H 9.042150 2.476301 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589335 3.459932 3.477963 39 H 10.522047 4.307732 4.524261 4.585401 3.528862 40 H 13.936272 4.492661 6.144199 4.648946 6.446969 41 H 12.999038 5.794674 6.597300 6.122059 5.549822 42 H 11.818782 4.889797 3.589302 2.545015 6.822226 43 H 6.631450 5.145562 4.654402 5.370174 5.918746 44 H 11.027697 6.955231 4.763435 5.186011 7.107039 45 H 4.580330 6.837411 5.915429 7.075681 6.690368 46 H 4.597039 5.568319 4.474293 5.998593 3.809742 47 H 2.673509 8.950707 7.707148 9.120103 8.182306 48 H 2.674384 8.044793 6.687079 8.335576 6.072940 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147060 4.691985 2.415593 0.000000 40 H 4.946922 6.145433 6.049637 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507652 5.346112 4.635668 43 H 6.816070 5.598817 6.649552 8.330699 9.346443 44 H 7.242015 8.324911 3.666386 4.653245 7.098189 45 H 7.995426 6.727319 7.455617 9.302924 11.180922 46 H 5.518179 4.924201 4.365681 5.997821 9.479397 47 H 9.726723 8.522550 8.817006 10.741563 13.283006 48 H 7.835610 7.201631 6.436608 8.065913 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596058 0.000000 44 H 5.778468 4.165007 9.283891 0.000000 45 H 11.649232 9.215954 2.257414 10.094352 0.000000 46 H 8.466166 7.973096 4.789491 7.416527 4.295727 47 H 13.195580 11.109074 4.704661 11.264564 2.453956 48 H 10.508256 10.124974 6.341300 8.959998 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476223001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2303 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3448 3170. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000571 -0.000002527 -0.000001751 2 9 0.000000363 -0.000001856 -0.000000365 3 9 -0.000000272 0.000001109 0.000000304 4 8 -0.000000217 0.000001176 0.000000526 5 7 -0.000000029 -0.000000808 0.000002606 6 7 -0.000000001 -0.000000202 -0.000001230 7 7 -0.000000119 0.000000247 0.000003038 8 7 0.000000028 -0.000000977 0.000004424 9 7 -0.000000377 0.000001940 -0.000000580 10 6 -0.000000076 0.000000016 0.000000154 11 6 0.000000079 -0.000000285 -0.000001267 12 6 0.000000177 -0.000001102 0.000001122 13 6 -0.000000140 0.000000317 0.000000217 14 6 -0.000000084 0.000000857 -0.000002227 15 6 0.000000245 -0.000000852 -0.000001384 16 6 0.000000177 -0.000000608 -0.000000097 17 6 -0.000000258 0.000001578 0.000000578 18 6 0.000000215 -0.000000981 -0.000001331 19 6 0.000000115 -0.000000398 0.000000026 20 6 -0.000000364 0.000001879 0.000000497 21 6 0.000000173 -0.000001439 0.000003222 22 6 0.000000467 -0.000002257 -0.000001579 23 6 -0.000000176 0.000000857 0.000000322 24 6 0.000000144 -0.000000355 -0.000001200 25 6 -0.000000276 0.000000343 0.000004277 26 6 0.000000352 -0.000001035 -0.000001443 27 6 -0.000000130 0.000000982 -0.000000882 28 6 0.000000133 -0.000000435 -0.000001382 29 6 -0.000000169 0.000001549 -0.000000601 30 6 -0.000000136 0.000000832 -0.000000873 31 6 -0.000000312 0.000001432 -0.000000703 32 1 0.000000282 -0.000001075 -0.000001613 33 1 0.000000184 -0.000001166 0.000001166 34 1 0.000000351 -0.000001989 0.000000819 35 1 -0.000000235 0.000001638 -0.000001952 36 1 -0.000000142 0.000001253 -0.000002199 37 1 0.000000018 0.000000568 -0.000003257 38 1 -0.000000297 0.000001245 0.000001487 39 1 -0.000000483 0.000002348 0.000000671 40 1 0.000000229 -0.000001178 -0.000000208 41 1 -0.000000584 0.000002846 0.000000744 42 1 0.000000369 -0.000002383 0.000002917 43 1 0.000000661 -0.000003037 -0.000001798 44 1 -0.000000370 0.000000960 0.000005000 45 1 0.000000450 -0.000002049 -0.000001765 46 1 -0.000000279 0.000001476 -0.000000617 47 1 0.000000227 -0.000000999 -0.000001495 48 1 -0.000000484 0.000002543 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001362 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 0.000000029 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -2.91D-11 DEPred=-1.40D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00188 0.00287 0.00359 0.00558 Eigenvalues --- 0.00587 0.00981 0.01246 0.01506 0.01570 Eigenvalues --- 0.01820 0.01936 0.01982 0.02071 0.02081 Eigenvalues --- 0.02136 0.02145 0.02169 0.02177 0.02194 Eigenvalues --- 0.02199 0.02209 0.02211 0.02240 0.02251 Eigenvalues --- 0.02255 0.02272 0.02280 0.02308 0.02476 Eigenvalues --- 0.02520 0.02610 0.02895 0.03216 0.03900 Eigenvalues --- 0.04892 0.04972 0.05527 0.05622 0.05694 Eigenvalues --- 0.05799 0.05855 0.06541 0.06664 0.06806 Eigenvalues --- 0.07510 0.08186 0.08566 0.09365 0.12509 Eigenvalues --- 0.14645 0.14845 0.15746 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16051 0.16075 0.16161 0.16903 0.17392 Eigenvalues --- 0.17755 0.18943 0.20081 0.21992 0.22310 Eigenvalues --- 0.22765 0.23090 0.23416 0.23976 0.24230 Eigenvalues --- 0.24367 0.24706 0.24906 0.24964 0.25018 Eigenvalues --- 0.25123 0.25735 0.25880 0.26554 0.27388 Eigenvalues --- 0.28596 0.28752 0.29648 0.30494 0.31527 Eigenvalues --- 0.32615 0.33033 0.33866 0.34449 0.34497 Eigenvalues --- 0.34522 0.34628 0.34816 0.35111 0.35353 Eigenvalues --- 0.35412 0.35417 0.35459 0.35515 0.35552 Eigenvalues --- 0.35601 0.35641 0.35807 0.35936 0.36038 Eigenvalues --- 0.36378 0.41271 0.42057 0.42525 0.42682 Eigenvalues --- 0.42972 0.44779 0.45213 0.45817 0.46269 Eigenvalues --- 0.46749 0.47004 0.47589 0.47703 0.47821 Eigenvalues --- 0.48761 0.49006 0.49325 0.50387 0.52881 Eigenvalues --- 0.53674 0.54265 0.56404 0.57138 0.61410 Eigenvalues --- 0.64444 0.66549 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.42886588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63083 0.36917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.202345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706921 2.571207 2 9 0 -3.564563 -1.105298 1.741179 3 9 0 -7.000142 -1.093521 -1.430066 4 8 0 -0.861770 0.275469 -1.258441 5 7 0 -2.122292 2.034148 0.721344 6 7 0 1.547170 -1.025373 0.236492 7 7 0 -1.818818 2.733217 -0.392203 8 7 0 -3.501139 3.733180 0.724228 9 7 0 8.640329 0.951449 -1.672316 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886399 -1.566810 0.263284 12 6 0 -1.423450 0.801868 1.019778 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518201 -0.931488 15 6 0 0.476645 -1.387767 0.874402 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505776 -0.253427 -1.770219 18 6 0 2.647598 -0.971238 1.061110 19 6 0 -5.297949 -1.106794 0.179783 20 6 0 -4.837871 -0.462840 -2.111779 21 6 0 -3.127339 2.640814 1.370073 22 6 0 2.399824 -1.308866 2.368515 23 6 0 -5.713309 -0.886415 -1.124673 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675496 3.740227 -0.346837 26 6 0 5.121655 -0.596197 1.253074 27 6 0 4.007531 -0.140564 -0.839252 28 6 0 6.330163 -0.206306 0.701546 29 6 0 5.211330 0.250971 -1.402099 30 6 0 6.381963 0.221157 -0.632887 31 6 0 7.627016 0.623720 -1.206327 32 1 0 -1.531044 -2.011383 1.027994 33 1 0 -0.364659 1.030349 1.166951 34 1 0 -1.837356 0.404588 1.946589 35 1 0 -0.144508 -2.104979 -1.696919 36 1 0 -1.792999 -2.678382 -1.366023 37 1 0 -0.405645 -3.485397 -0.612988 38 1 0 -1.054403 1.230711 -1.320771 39 1 0 -2.797412 0.069832 -2.524668 40 1 0 -5.986399 -1.439269 0.947427 41 1 0 -5.196568 -0.303471 -3.122332 42 1 0 -3.541967 2.262185 2.294062 43 1 0 3.082640 -1.341137 3.205490 44 1 0 -2.695516 4.502733 -1.113393 45 1 0 5.102681 -0.932106 2.284598 46 1 0 3.095813 -0.119828 -1.425652 47 1 0 7.237128 -0.233041 1.295991 48 1 0 5.251762 0.581398 -2.434623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065166 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119295 4.802156 7 N 5.923255 4.725795 6.524354 2.776119 1.349364 8 N 7.145686 4.944601 6.338852 4.780482 2.188135 9 N 9.346870 12.839063 15.775453 9.535099 11.078622 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905932 14 C 3.915652 4.094627 6.378365 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946716 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128637 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182870 6.602906 25 C 7.064448 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714804 12.425157 6.547433 7.725038 27 C 4.970869 8.057663 11.064630 4.904986 6.688764 28 C 6.075239 9.989726 13.528782 7.469776 8.744371 29 C 6.288259 9.419976 12.285295 6.074847 7.840328 30 C 6.762081 10.311597 13.470137 7.270896 8.800183 31 C 8.186765 11.701655 14.729314 8.496086 10.037640 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271466 3.889744 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934982 2.524532 5.185750 36 H 4.785600 3.907395 5.443365 3.099032 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932343 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850987 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172395 6.682428 44 H 7.999598 6.352466 7.067400 4.610143 3.128699 45 H 4.432394 8.685989 12.661086 7.041735 7.965090 46 H 4.899610 7.440468 10.142800 3.980789 6.039687 47 H 6.775534 10.845993 14.521421 8.507400 9.647233 48 H 7.111892 9.899992 12.406596 6.233158 8.151520 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686774 12.684506 0.000000 10 C 3.225040 2.970196 4.486083 10.372388 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574483 2.424895 3.605098 10.418704 1.545763 13 C 4.665269 3.410805 4.381638 11.814023 1.533405 14 C 3.019231 5.375893 7.007239 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648322 12.914405 2.574927 17 C 5.491361 3.696593 4.702693 12.206112 2.546351 18 C 1.376179 5.981972 7.749322 6.861572 4.432242 19 C 6.845838 5.213176 5.191367 14.210637 3.864400 20 C 6.826388 4.720848 5.237974 13.559322 3.841438 21 C 6.047890 2.196903 1.322916 12.271435 3.592774 22 C 2.313636 6.461961 7.933931 7.770537 4.805822 23 C 7.388277 5.367058 5.445437 14.481181 4.329588 24 C 2.452006 6.698588 8.599562 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729538 4.116152 26 C 3.740932 7.871601 9.663113 4.830547 6.827418 27 C 2.827275 6.511898 8.592466 4.832112 5.603604 28 C 4.874851 8.731723 10.591249 3.508915 7.926343 29 C 4.211899 7.523591 9.620507 3.510231 6.895675 30 C 5.068025 8.580279 10.575999 2.591131 7.960837 31 C 6.462643 9.712701 11.714589 1.162478 9.278414 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957505 2.728608 4.163989 9.442323 2.158854 34 H 4.052683 3.300425 3.916868 11.098532 2.193349 35 H 2.786647 5.283346 7.156328 9.301382 2.825795 36 H 4.056751 5.498582 6.956653 11.050965 2.763861 37 H 3.253740 6.380985 7.967314 10.131013 3.498647 38 H 3.779307 1.924603 4.053503 9.705122 1.932045 39 H 5.262972 3.549461 4.946784 11.503290 2.706995 40 H 7.578351 6.047560 5.742871 15.050574 4.727331 41 H 7.568411 5.299459 5.827954 13.969148 4.711577 42 H 6.398511 3.226009 2.151714 12.878607 4.001155 43 H 3.357428 7.319020 8.674762 7.741889 5.824663 44 H 7.098064 2.102355 2.148974 11.892240 4.950476 45 H 4.104278 8.276896 9.910870 5.632043 7.117915 46 H 2.445613 5.775940 7.936461 5.652445 4.823325 47 H 5.841742 9.677751 11.461597 3.490392 8.904968 48 H 4.841546 7.667784 9.824731 3.492912 7.224360 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562486 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696821 8.332077 6.600552 4.727165 27 C 5.215392 5.817192 7.052320 5.366782 4.118164 28 C 7.356753 7.825356 9.435243 7.674170 5.974061 29 C 6.577242 7.084439 8.321748 6.637868 5.503195 30 C 7.538503 7.999562 9.435852 7.695202 6.303438 31 C 8.912710 9.321921 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447445 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869994 8.599355 6.909075 4.857622 46 H 4.561170 5.220477 6.206696 4.603988 3.709171 47 H 8.296813 8.726565 10.419216 8.650225 6.871336 48 H 7.040633 7.519305 8.571947 6.966090 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818525 4.491425 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261211 9.159365 25 C 4.869840 4.320261 7.246761 5.536081 5.045459 26 C 9.122219 9.148243 2.509674 10.487173 10.513428 27 C 8.110635 7.571606 2.480084 9.410844 8.942277 28 C 10.317353 10.141871 3.778319 11.674592 11.519792 29 C 9.431077 8.739443 3.759510 10.714047 10.099485 30 C 10.461343 9.964242 4.270470 11.783217 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126895 4.774074 4.169122 5.121120 35 H 4.555610 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996229 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091256 4.347835 5.340091 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869189 7.952464 6.317574 5.499397 45 H 9.245055 9.539794 2.743335 10.612910 10.879472 46 H 7.347838 6.611925 2.666417 8.602718 7.970682 47 H 11.248749 11.171931 4.654449 12.614972 12.548758 48 H 9.771310 8.822292 4.627364 10.999159 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812711 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589199 7.940981 0.000000 26 C 8.862157 3.026626 11.096592 1.402549 9.064207 27 C 7.970167 3.773516 9.753589 1.402124 7.743763 28 C 9.899362 4.409307 12.200117 2.423994 9.888181 29 C 9.106574 4.955319 10.987190 2.424555 8.688527 30 C 10.014660 5.216015 12.155829 2.801069 9.721278 31 C 11.241115 6.621021 13.425775 4.229721 10.797828 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815501 6.126466 4.642664 3.869750 34 H 2.645209 4.589950 5.111003 6.037911 4.133856 35 H 6.389545 4.861602 5.729216 4.885456 6.511149 36 H 6.128665 5.779457 4.317202 6.388269 6.558665 37 H 6.990752 4.636519 5.931934 5.352022 7.578437 38 H 3.677785 5.656144 5.121141 5.612096 3.142318 39 H 4.678441 7.270166 3.372959 7.412482 4.269615 40 H 4.999993 8.506776 2.161903 9.977058 6.282068 41 H 5.756060 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932736 5.129928 8.201102 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176578 8.506066 1.081399 45 H 9.018611 2.730280 11.340673 2.164135 9.447496 46 H 7.359677 4.036572 8.847535 2.145799 7.026512 47 H 10.755776 5.070229 13.190919 3.407444 10.804900 48 H 9.430071 5.897184 11.140163 3.408207 8.785128 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722998 4.950953 6.823969 6.188626 7.029304 34 H 7.064727 6.497754 8.284425 7.805209 8.616528 35 H 6.221845 4.672681 7.160933 5.858533 7.009842 36 H 7.681641 6.353280 8.739095 7.592301 8.704873 37 H 6.510047 5.542132 7.606021 6.792168 7.733729 38 H 6.935846 5.266444 7.790160 6.342390 7.536041 39 H 8.799236 7.013711 9.684903 8.089062 9.373508 40 H 11.144194 10.235111 12.380564 11.565739 12.578982 41 H 11.211404 9.484431 12.144835 10.563661 11.854743 42 H 9.182175 8.519729 10.299927 9.712198 10.545957 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628468 8.158810 10.340789 8.982151 10.048054 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346536 3.260659 0.000000 34 H 9.978138 2.602798 1.779958 0.000000 35 H 8.251246 3.058822 4.252118 4.736963 0.000000 36 H 9.983289 2.498965 4.712834 4.525491 1.776459 37 H 9.042153 2.476301 4.854053 4.871675 1.774444 38 H 8.703365 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528863 40 H 13.936271 4.492660 6.144198 4.648945 6.446971 41 H 12.999040 5.794673 6.597300 6.122059 5.549824 42 H 11.818776 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654402 5.370173 5.918746 44 H 11.027694 6.955231 4.763435 5.186011 7.107039 45 H 4.580330 6.837412 5.915418 7.075671 6.690374 46 H 4.597039 5.568318 4.474300 5.998598 3.809736 47 H 2.673509 8.950708 7.707138 9.120094 8.182311 48 H 2.674384 8.044793 6.687083 8.335579 6.072937 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691986 2.415593 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770416 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346114 4.635671 43 H 6.816070 5.598818 6.649553 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995432 6.727329 7.455611 9.302924 11.180919 46 H 5.518174 4.924194 4.365690 5.997825 9.479399 47 H 9.726727 8.522559 8.817001 10.741563 13.283003 48 H 7.835607 7.201627 6.436613 8.065917 11.908721 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472028 7.596055 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649232 9.215938 2.257413 10.094339 0.000000 46 H 8.466170 7.973103 4.789492 7.416540 4.295727 47 H 13.195580 11.109059 4.704661 11.264551 2.453956 48 H 10.508260 10.124978 6.341301 8.960007 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476581454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2333 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000590 -0.000002483 -0.000001753 2 9 0.000000328 -0.000001852 -0.000000406 3 9 -0.000000329 0.000001099 0.000000282 4 8 -0.000000221 0.000001160 0.000000531 5 7 -0.000000165 -0.000000859 0.000002839 6 7 -0.000000093 -0.000000227 -0.000001276 7 7 0.000000027 0.000000251 0.000002944 8 7 0.000000138 -0.000001123 0.000004472 9 7 -0.000000462 0.000001908 -0.000000543 10 6 -0.000000138 -0.000000009 0.000000155 11 6 0.000000093 -0.000000314 -0.000001263 12 6 0.000000210 -0.000001150 0.000001107 13 6 -0.000000204 0.000000305 0.000000227 14 6 -0.000000093 0.000000874 -0.000002227 15 6 0.000000276 -0.000000839 -0.000001388 16 6 0.000000249 -0.000000573 -0.000000142 17 6 -0.000000170 0.000001572 0.000000679 18 6 0.000000190 -0.000000974 -0.000001304 19 6 0.000000159 -0.000000404 0.000000075 20 6 -0.000000339 0.000001898 0.000000436 21 6 0.000000135 -0.000001331 0.000003113 22 6 0.000000437 -0.000002300 -0.000001516 23 6 -0.000000183 0.000000842 0.000000380 24 6 0.000000175 -0.000000351 -0.000001174 25 6 -0.000000459 0.000000468 0.000004310 26 6 0.000000418 -0.000001045 -0.000001407 27 6 -0.000000156 0.000001007 -0.000000947 28 6 0.000000113 -0.000000463 -0.000001356 29 6 -0.000000179 0.000001573 -0.000000630 30 6 -0.000000213 0.000000804 -0.000000818 31 6 -0.000000092 0.000001507 -0.000000805 32 1 0.000000305 -0.000001075 -0.000001619 33 1 0.000000204 -0.000001154 0.000001168 34 1 0.000000360 -0.000001963 0.000000797 35 1 -0.000000240 0.000001628 -0.000001951 36 1 -0.000000129 0.000001249 -0.000002199 37 1 0.000000022 0.000000565 -0.000003262 38 1 -0.000000301 0.000001261 0.000001471 39 1 -0.000000491 0.000002355 0.000000655 40 1 0.000000219 -0.000001179 -0.000000214 41 1 -0.000000597 0.000002846 0.000000724 42 1 0.000000405 -0.000002376 0.000002856 43 1 0.000000669 -0.000003041 -0.000001801 44 1 -0.000000350 0.000000948 0.000004994 45 1 0.000000442 -0.000002079 -0.000001777 46 1 -0.000000307 0.000001498 -0.000000612 47 1 0.000000236 -0.000001027 -0.000001502 48 1 -0.000000490 0.000002570 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000044 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= 2.55D-11 DEPred=-3.20D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00097 0.00224 0.00278 0.00367 0.00547 Eigenvalues --- 0.00565 0.00980 0.01242 0.01491 0.01566 Eigenvalues --- 0.01820 0.01923 0.01971 0.02070 0.02081 Eigenvalues --- 0.02136 0.02146 0.02161 0.02175 0.02193 Eigenvalues --- 0.02196 0.02209 0.02212 0.02236 0.02244 Eigenvalues --- 0.02254 0.02270 0.02278 0.02307 0.02470 Eigenvalues --- 0.02519 0.02610 0.02894 0.03244 0.03884 Eigenvalues --- 0.04871 0.04956 0.05518 0.05618 0.05696 Eigenvalues --- 0.05797 0.05856 0.06495 0.06669 0.06788 Eigenvalues --- 0.07488 0.08111 0.08544 0.09347 0.12372 Eigenvalues --- 0.14332 0.14666 0.15778 0.15969 0.16001 Eigenvalues --- 0.16003 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16067 0.16080 0.16138 0.16916 0.17407 Eigenvalues --- 0.17693 0.18909 0.20194 0.21988 0.22332 Eigenvalues --- 0.22769 0.23058 0.23432 0.23868 0.24222 Eigenvalues --- 0.24387 0.24723 0.24932 0.24993 0.25038 Eigenvalues --- 0.25105 0.25725 0.25877 0.26567 0.27371 Eigenvalues --- 0.28565 0.28725 0.29636 0.30418 0.31446 Eigenvalues --- 0.32559 0.33034 0.33936 0.34448 0.34487 Eigenvalues --- 0.34538 0.34621 0.34818 0.35117 0.35269 Eigenvalues --- 0.35403 0.35416 0.35456 0.35517 0.35549 Eigenvalues --- 0.35595 0.35640 0.35834 0.35954 0.36038 Eigenvalues --- 0.36457 0.41278 0.42110 0.42494 0.42558 Eigenvalues --- 0.42953 0.44845 0.45260 0.45823 0.46305 Eigenvalues --- 0.46735 0.46910 0.47608 0.47699 0.47834 Eigenvalues --- 0.48777 0.49026 0.49308 0.50443 0.52831 Eigenvalues --- 0.53762 0.54251 0.56321 0.57058 0.61354 Eigenvalues --- 0.64418 0.66673 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.36897412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.65528689D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 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1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 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 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.511716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747957 -1.706902 2.571217 2 9 0 -3.564566 -1.105290 1.741181 3 9 0 -7.000136 -1.093533 -1.430074 4 8 0 -0.861768 0.275469 -1.258437 5 7 0 -2.122298 2.034151 0.721340 6 7 0 1.547171 -1.025370 0.236497 7 7 0 -1.818822 2.733220 -0.392208 8 7 0 -3.501153 3.733176 0.724212 9 7 0 8.640330 0.951440 -1.672323 10 6 0 -1.551565 -0.214005 -0.138219 11 6 0 -0.886397 -1.566805 0.263294 12 6 0 -1.423453 0.801875 1.019779 13 6 0 -3.028291 -0.454904 -0.473742 14 6 0 -0.802943 -2.518202 -0.931474 15 6 0 0.476646 -1.387759 0.874410 16 6 0 -3.962204 -0.885166 0.468915 17 6 0 -3.505771 -0.253434 -1.770220 18 6 0 2.647600 -0.971233 1.061114 19 6 0 -5.297948 -1.106796 0.179780 20 6 0 -4.837865 -0.462850 -2.111783 21 6 0 -3.127353 2.640814 1.370062 22 6 0 2.399827 -1.308851 2.368522 23 6 0 -5.713305 -0.886423 -1.124678 24 6 0 3.942191 -0.567591 0.494663 25 6 0 -2.675505 3.740225 -0.346849 26 6 0 5.121666 -0.596246 1.253058 27 6 0 4.007523 -0.140518 -0.839238 28 6 0 6.330175 -0.206357 0.701528 29 6 0 5.211322 0.251015 -1.402086 30 6 0 6.381964 0.221153 -0.632890 31 6 0 7.627017 0.623713 -1.206333 32 1 0 -1.531043 -2.011376 1.028006 33 1 0 -0.364663 1.030359 1.166953 34 1 0 -1.837360 0.404597 1.946590 35 1 0 -0.144507 -2.104982 -1.696907 36 1 0 -1.792997 -2.678387 -1.366008 37 1 0 -0.405640 -3.485396 -0.612970 38 1 0 -1.054402 1.230710 -1.320770 39 1 0 -2.797406 0.069824 -2.524669 40 1 0 -5.986400 -1.439270 0.947424 41 1 0 -5.196559 -0.303486 -3.122338 42 1 0 -3.541983 2.262185 2.294049 43 1 0 3.082644 -1.341114 3.205496 44 1 0 -2.695524 4.502729 -1.113406 45 1 0 5.102699 -0.932196 2.284569 46 1 0 3.095798 -0.119745 -1.425625 47 1 0 7.237147 -0.233131 1.295960 48 1 0 5.251747 0.581478 -2.434598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432692 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602962 4.267238 6.291518 0.000000 5 N 5.065165 3.602264 6.180962 2.932817 0.000000 6 N 2.560107 5.329195 8.708534 3.119294 4.802161 7 N 5.923253 4.725794 6.524356 2.776120 1.349364 8 N 7.145685 4.944594 6.338844 4.780480 2.188135 9 N 9.346869 12.839067 15.775449 9.535098 11.078631 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361547 2.389613 3.834599 12 C 3.662778 2.956698 6.379165 2.404758 1.447742 13 C 5.009923 2.369910 4.134969 2.417233 2.905932 14 C 3.915653 4.094626 6.378361 2.813354 5.019602 15 C 1.747746 4.142762 7.829399 3.017733 4.299699 16 C 5.223078 1.351011 3.588678 3.734103 3.459969 17 C 6.249388 3.613731 3.609994 2.744524 3.654437 18 C 2.535796 6.250717 9.964928 4.387510 5.647983 19 C 6.529324 2.332935 2.342915 4.864033 4.499287 20 C 7.394563 4.108449 2.353276 4.133118 4.651441 21 C 5.946716 3.789747 6.065027 4.199611 1.341273 22 C 1.711199 6.000748 10.140759 5.128635 5.859905 23 C 7.488707 3.588611 1.338692 4.990521 4.983259 24 C 3.976586 7.628521 11.122759 5.182869 6.602914 25 C 7.064446 5.350637 6.575791 4.015616 2.087523 26 C 4.701109 8.714816 12.425159 6.547440 7.725072 27 C 4.970868 8.057660 11.064623 4.904974 6.688744 28 C 6.075238 9.989737 13.528784 7.469782 8.744402 29 C 6.288259 9.419973 12.285288 6.074837 7.840312 30 C 6.762080 10.311602 13.470134 7.270895 8.800192 31 C 8.186764 11.701659 14.729311 8.496085 10.037649 32 H 2.769124 2.337697 6.065935 3.302334 4.099990 33 H 3.271464 3.889745 7.435386 2.588336 2.072547 34 H 3.395947 2.303301 6.348268 3.352709 2.058610 35 H 4.378567 4.951428 6.934975 2.524533 5.185750 36 H 4.785600 3.907392 5.443360 3.099036 5.164637 37 H 3.825294 4.602797 7.062297 3.843018 5.932343 38 H 5.198618 4.597104 6.384811 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853690 40 H 6.932525 2.570384 2.607621 5.836781 5.200678 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850988 3.412633 6.090054 4.873474 2.130943 43 H 2.446808 6.810670 11.100101 6.172392 6.682430 44 H 7.999596 6.352463 7.067398 4.610144 3.128699 45 H 4.432394 8.686007 12.661091 7.041748 7.965142 46 H 4.899609 7.440457 10.142789 3.980762 6.039640 47 H 6.775534 10.846008 14.521425 8.507411 9.647278 48 H 7.111891 9.899985 12.406586 6.233142 8.151487 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686781 12.684521 0.000000 10 C 3.225041 2.970197 4.486081 10.372389 0.000000 11 C 2.493216 4.448518 5.927833 10.042247 1.560042 12 C 3.574488 2.424895 3.605097 10.418710 1.545763 13 C 4.665268 3.410806 4.381633 11.814023 1.533404 14 C 3.019228 5.375895 7.007236 10.087749 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516057 4.292824 4.648315 12.914406 2.574927 17 C 5.491359 3.696595 4.702688 12.206108 2.546351 18 C 1.376179 5.981976 7.749331 6.861572 4.432243 19 C 6.845838 5.213177 5.191359 14.210637 3.864399 20 C 6.826385 4.720851 5.237968 13.559317 3.841438 21 C 6.047896 2.196904 1.322915 12.271449 3.592772 22 C 2.313636 6.461962 7.933937 7.770536 4.805823 23 C 7.388276 5.367060 5.445430 14.481178 4.329588 24 C 2.452006 6.698594 8.599574 5.392198 5.541382 25 C 6.393918 1.322885 1.352374 11.729550 4.116152 26 C 3.740930 7.871634 9.663157 4.830547 6.827428 27 C 2.827278 6.511874 8.592445 4.832112 5.603596 28 C 4.874850 8.731753 10.591291 3.508915 7.926352 29 C 4.211901 7.523570 9.620489 3.510231 6.895668 30 C 5.068025 8.580285 10.576013 2.591131 7.960838 31 C 6.462643 9.712707 11.714604 1.162478 9.278416 32 H 3.327776 4.960948 6.080584 10.932835 2.142672 33 H 2.957512 2.728606 4.163990 9.442331 2.158854 34 H 4.052688 3.300425 3.916868 11.098539 2.193349 35 H 2.786645 5.283348 7.156325 9.301381 2.825795 36 H 4.056749 5.498586 6.956649 11.050964 2.763862 37 H 3.253735 6.380987 7.967311 10.131008 3.498647 38 H 3.779307 1.924605 4.053502 9.705123 1.932045 39 H 5.262968 3.549465 4.946780 11.503284 2.706994 40 H 7.578352 6.047561 5.742863 15.050575 4.727331 41 H 7.568407 5.299463 5.827949 13.969141 4.711577 42 H 6.398518 3.226009 2.151713 12.878623 4.001151 43 H 3.357429 7.319019 8.674767 7.741887 5.824663 44 H 7.098069 2.102355 2.148974 11.892251 4.950476 45 H 4.104274 8.276947 9.910938 5.632043 7.117930 46 H 2.445618 5.775885 7.936408 5.652445 4.823306 47 H 5.841741 9.677795 11.461658 3.490392 8.904982 48 H 4.841549 7.667744 9.824691 3.492912 7.224348 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566685 3.637831 1.396221 3.624631 4.913289 18 C 3.671561 4.440619 5.902383 4.274314 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740655 4.802543 2.440860 4.679551 6.165779 21 C 4.893963 2.531337 3.604565 6.108632 5.428064 22 C 3.911239 4.570748 6.186449 4.755022 2.436641 23 C 5.068375 5.084474 2.796288 5.178000 6.524047 24 C 4.936317 5.562493 7.038333 5.324945 3.581464 25 C 5.633627 3.474077 4.211848 6.558672 6.141966 26 C 6.165910 6.696846 8.332084 6.600536 4.727164 27 C 5.215394 5.817177 7.052313 5.366793 4.118166 28 C 7.356751 7.825379 9.435249 7.674157 5.974060 29 C 6.577244 7.084428 8.321741 6.637877 5.503196 30 C 7.538503 7.999569 9.435851 7.695200 6.303438 31 C 8.912710 9.321927 10.734789 9.000633 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761203 1.090013 2.831089 4.230369 3.117168 35 H 2.163891 4.179223 3.540495 1.090952 2.740787 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755429 3.871273 2.129542 3.635110 4.939403 40 H 5.147264 5.084137 3.426236 5.618058 6.463664 41 H 5.624587 5.710979 3.426277 5.385974 7.023881 42 H 5.083037 2.871313 3.912431 6.384233 5.611314 43 H 4.945784 5.447446 7.187885 5.796364 3.496764 44 H 6.481319 4.457013 5.009793 7.273818 6.979393 45 H 6.352760 6.870034 8.599366 6.909049 4.857618 46 H 4.561174 5.220442 6.206680 4.604015 3.709174 47 H 8.296810 8.726598 10.419226 8.650206 6.871335 48 H 7.040637 7.519282 8.571936 6.966109 6.134250 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811436 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733842 4.287335 6.818534 4.491418 4.968081 22 C 6.653078 7.288290 1.372841 8.005445 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910814 7.791055 1.469612 9.261213 9.159362 25 C 4.869837 4.320259 7.246768 5.536078 5.045457 26 C 9.122228 9.148246 2.509674 10.487180 10.513430 27 C 8.110629 7.571596 2.480084 9.410838 8.942268 28 C 10.317361 10.141873 3.778319 11.674598 11.519792 29 C 9.431072 8.739433 3.759510 10.714042 10.099476 30 C 10.461344 9.964239 4.270470 11.783218 11.337528 31 C 11.806490 11.181517 5.699102 13.113759 12.544869 32 H 2.737056 3.849672 4.306280 3.965769 4.815732 33 H 4.135068 4.487946 3.618190 5.466190 5.743633 34 H 2.891708 4.126897 4.774080 4.169124 5.121122 35 H 4.555606 3.838190 4.085086 5.574610 4.989622 36 H 3.359768 2.996228 5.340805 4.140535 3.838750 37 H 4.536608 4.625539 4.294863 5.497350 5.570174 38 H 4.016866 2.900672 4.922067 5.071811 4.220005 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165524 8.915043 3.399936 1.084103 42 H 3.662447 4.779951 7.091266 4.347825 5.340083 43 H 7.571436 8.327545 2.219110 8.913146 9.580149 44 H 5.756530 4.869188 7.952469 6.317572 5.499397 45 H 9.245068 9.539800 2.743334 10.612920 10.879477 46 H 7.347825 6.611908 2.666418 8.602706 7.970667 47 H 11.248761 11.171936 4.654449 12.614981 12.548761 48 H 9.771301 8.822278 4.627365 10.999150 10.148650 21 22 23 24 25 21 C 0.000000 22 C 6.866330 0.000000 23 C 5.035104 8.843291 0.000000 24 C 7.812723 2.537656 9.795536 0.000000 25 C 2.088218 7.656723 5.589197 7.940991 0.000000 26 C 8.862198 3.026628 11.096596 1.402549 9.064247 27 C 7.970148 3.773514 9.753582 1.402124 7.743738 28 C 9.899401 4.409308 12.200120 2.423994 9.888219 29 C 9.106560 4.955317 10.987183 2.424555 8.688507 30 C 10.014673 5.216014 12.155827 2.801069 9.721288 31 C 11.241129 6.621020 13.425773 4.229720 10.797839 32 H 4.930322 4.212156 4.836412 5.685531 6.023366 33 H 3.204258 3.815504 6.126467 4.642673 3.869750 34 H 2.645209 4.589955 5.111005 6.037918 4.133856 35 H 6.389542 4.861602 5.729210 4.885453 6.511149 36 H 6.128660 5.779456 4.317197 6.388266 6.558665 37 H 6.990749 4.636517 5.931931 5.352016 7.578437 38 H 3.677784 5.656142 5.121141 5.612097 3.142318 39 H 4.678438 7.270164 3.372959 7.412478 4.269614 40 H 4.999986 8.506781 2.161903 9.977061 6.282065 41 H 5.756055 9.426843 2.144175 9.832050 5.514586 42 H 1.081217 6.932745 5.129919 8.201115 3.147972 43 H 7.601883 1.080651 9.814574 2.947164 8.461409 44 H 3.133818 8.477080 6.176576 8.506074 1.081398 45 H 9.018674 2.730282 11.340680 2.164134 9.447557 46 H 7.359630 4.036570 8.847523 2.145799 7.026455 47 H 10.755832 5.070230 13.190925 3.407444 10.804955 48 H 9.430038 5.897182 11.140152 3.408207 8.785084 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805276 6.136972 8.072386 7.515533 8.387994 33 H 5.723030 4.950936 6.823997 6.188614 7.029312 34 H 7.064752 6.497742 8.284447 7.805199 8.616534 35 H 6.221829 4.672694 7.160920 5.858544 7.009840 36 H 7.681626 6.353291 8.739082 7.592311 8.704871 37 H 6.510020 5.542149 7.605998 6.792182 7.733723 38 H 6.935862 5.266424 7.790175 6.342374 7.536042 39 H 8.799237 7.013700 9.684903 8.089051 9.373503 40 H 11.144202 10.235107 12.380571 11.565735 12.578983 41 H 11.211404 9.484421 12.144833 10.563651 11.854737 42 H 9.182217 8.519713 10.299967 9.712186 10.545971 43 H 2.919667 4.319341 4.254878 5.319395 5.297113 44 H 9.628508 8.158784 10.340827 8.982128 10.048063 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346544 3.260659 0.000000 34 H 9.978145 2.602797 1.779958 0.000000 35 H 8.251244 3.058822 4.252120 4.736963 0.000000 36 H 9.983288 2.498965 4.712836 4.525491 1.776459 37 H 9.042148 2.476301 4.854054 4.871675 1.774444 38 H 8.703366 4.031756 2.589333 3.459933 3.477963 39 H 10.522043 4.307733 4.524260 4.585403 3.528858 40 H 13.936272 4.492661 6.144199 4.648947 6.446966 41 H 12.999034 5.794674 6.597300 6.122061 5.549817 42 H 11.818791 4.889792 3.589304 2.545015 6.822223 43 H 6.631449 5.145563 4.654403 5.370176 5.918746 44 H 11.027704 6.955230 4.763434 5.186011 7.107039 45 H 4.580330 6.837406 5.915466 7.075710 6.690348 46 H 4.597039 5.568323 4.474258 5.998568 3.809768 47 H 2.673509 8.950705 7.707177 9.120126 8.182292 48 H 2.674384 8.044797 6.687057 8.335559 6.072958 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147061 4.691984 2.415593 0.000000 40 H 4.946918 6.145432 6.049636 4.949997 0.000000 41 H 4.506560 6.274901 4.770416 2.500501 4.298466 42 H 6.392513 7.163944 4.507651 5.346109 4.635660 43 H 6.816071 5.598817 6.649550 8.330697 9.346447 44 H 7.242016 8.324911 3.666387 4.653246 7.098186 45 H 7.995407 6.727286 7.455638 9.302928 11.180930 46 H 5.518199 4.924234 4.365648 5.997807 9.479389 47 H 9.726708 8.522526 8.817023 10.741566 13.283014 48 H 7.835626 7.201654 6.436585 8.065901 11.908713 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472027 7.596064 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649234 9.216002 2.257421 10.094401 0.000000 46 H 8.466155 7.973061 4.789488 7.416479 4.295726 47 H 13.195581 11.109115 4.704663 11.264607 2.453957 48 H 10.508247 10.124948 6.341296 8.959959 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476848093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3046 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3274 2884. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000002570 -0.000001730 2 9 0.000000400 -0.000001883 -0.000000228 3 9 -0.000000104 0.000001134 0.000000365 4 8 -0.000000233 0.000001174 0.000000465 5 7 0.000000294 -0.000000793 0.000002121 6 7 0.000000286 -0.000000135 -0.000001105 7 7 -0.000000402 0.000000356 0.000003218 8 7 -0.000000142 -0.000000580 0.000004255 9 7 -0.000000229 0.000001993 -0.000000649 10 6 0.000000142 0.000000104 0.000000217 11 6 0.000000108 -0.000000252 -0.000001288 12 6 0.000000149 -0.000001003 0.000001167 13 6 0.000000092 0.000000371 0.000000117 14 6 -0.000000054 0.000000822 -0.000002249 15 6 0.000000190 -0.000000896 -0.000001315 16 6 -0.000000042 -0.000000713 0.000000151 17 6 -0.000000513 0.000001598 0.000000242 18 6 0.000000335 -0.000000954 -0.000001415 19 6 -0.000000063 -0.000000394 -0.000000133 20 6 -0.000000449 0.000001825 0.000000661 21 6 0.000000193 -0.000001618 0.000003396 22 6 0.000000539 -0.000002189 -0.000001816 23 6 -0.000000109 0.000000911 0.000000171 24 6 0.000000051 -0.000000360 -0.000001244 25 6 0.000000036 -0.000000014 0.000004269 26 6 0.000000060 -0.000001054 -0.000001523 27 6 -0.000000147 0.000000895 -0.000000656 28 6 0.000000127 -0.000000484 -0.000001178 29 6 -0.000000394 0.000001506 -0.000000648 30 6 -0.000000046 0.000000894 -0.000000991 31 6 -0.000000398 0.000001397 -0.000000664 32 1 0.000000240 -0.000001091 -0.000001575 33 1 0.000000145 -0.000001205 0.000001164 34 1 0.000000325 -0.000002046 0.000000877 35 1 -0.000000230 0.000001655 -0.000001952 36 1 -0.000000185 0.000001255 -0.000002209 37 1 0.000000011 0.000000572 -0.000003251 38 1 -0.000000306 0.000001229 0.000001516 39 1 -0.000000452 0.000002346 0.000000704 40 1 0.000000255 -0.000001177 -0.000000189 41 1 -0.000000540 0.000002841 0.000000813 42 1 0.000000250 -0.000002436 0.000003122 43 1 0.000000640 -0.000003031 -0.000001815 44 1 -0.000000405 0.000000986 0.000005013 45 1 0.000000483 -0.000002033 -0.000001776 46 1 -0.000000190 0.000001480 -0.000000603 47 1 0.000000284 -0.000000989 -0.000001471 48 1 -0.000000462 0.000002554 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001365 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 0.000000060 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= 4.14D-11 DEPred=-5.51D-12 R=-7.51D+00 Trust test=-7.51D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00094 0.00191 0.00292 0.00361 0.00557 Eigenvalues --- 0.00577 0.00981 0.01244 0.01506 0.01572 Eigenvalues --- 0.01821 0.01939 0.01980 0.02071 0.02081 Eigenvalues --- 0.02136 0.02145 0.02168 0.02177 0.02194 Eigenvalues --- 0.02199 0.02209 0.02211 0.02240 0.02251 Eigenvalues --- 0.02255 0.02272 0.02279 0.02309 0.02476 Eigenvalues --- 0.02520 0.02612 0.02896 0.03219 0.03896 Eigenvalues --- 0.04880 0.04967 0.05524 0.05621 0.05694 Eigenvalues --- 0.05804 0.05855 0.06533 0.06668 0.06802 Eigenvalues --- 0.07528 0.08162 0.08559 0.09357 0.12466 Eigenvalues --- 0.14631 0.14804 0.15740 0.15969 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16059 0.16075 0.16153 0.16927 0.17412 Eigenvalues --- 0.17733 0.18941 0.20135 0.21991 0.22314 Eigenvalues --- 0.22758 0.23045 0.23412 0.23937 0.24215 Eigenvalues --- 0.24391 0.24714 0.24905 0.24972 0.25021 Eigenvalues --- 0.25121 0.25734 0.25880 0.26575 0.27376 Eigenvalues --- 0.28578 0.28737 0.29643 0.30512 0.31487 Eigenvalues --- 0.32585 0.33026 0.33891 0.34449 0.34492 Eigenvalues --- 0.34525 0.34626 0.34816 0.35124 0.35322 Eigenvalues --- 0.35407 0.35418 0.35472 0.35508 0.35555 Eigenvalues --- 0.35607 0.35642 0.35774 0.35998 0.36030 Eigenvalues --- 0.36391 0.41239 0.42057 0.42501 0.42836 Eigenvalues --- 0.43111 0.44707 0.45248 0.45812 0.46272 Eigenvalues --- 0.46742 0.46980 0.47603 0.47694 0.47860 Eigenvalues --- 0.48764 0.48991 0.49293 0.50381 0.52722 Eigenvalues --- 0.53568 0.54246 0.56352 0.57087 0.61419 Eigenvalues --- 0.64411 0.66626 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.20093620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24840 0.75160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 -0.00000 0.00000 2.14396 A56 2.21181 0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 -0.00000 2.08448 A65 2.07311 0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A73 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0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 0.00000 -0.00000 -0.00238 D99 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13028 -0.00000 -0.00000 0.00000 -0.00000 -3.13028 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 -0.00000 0.00000 3.13243 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 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=-1.686719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706909 2.571211 2 9 0 -3.564565 -1.105298 1.741178 3 9 0 -7.000138 -1.093527 -1.430074 4 8 0 -0.861768 0.275473 -1.258437 5 7 0 -2.122298 2.034149 0.721347 6 7 0 1.547171 -1.025370 0.236494 7 7 0 -1.818823 2.733221 -0.392199 8 7 0 -3.501151 3.733176 0.724226 9 7 0 8.640332 0.951436 -1.672323 10 6 0 -1.551565 -0.214005 -0.138220 11 6 0 -0.886397 -1.566806 0.263288 12 6 0 -1.423453 0.801871 1.019781 13 6 0 -3.028292 -0.454902 -0.473743 14 6 0 -0.802943 -2.518198 -0.931483 15 6 0 0.476646 -1.387761 0.874405 16 6 0 -3.962204 -0.885168 0.468913 17 6 0 -3.505773 -0.253427 -1.770220 18 6 0 2.647599 -0.971234 1.061112 19 6 0 -5.297948 -1.106797 0.179778 20 6 0 -4.837867 -0.462842 -2.111783 21 6 0 -3.127350 2.640811 1.370072 22 6 0 2.399825 -1.308855 2.368518 23 6 0 -5.713307 -0.886419 -1.124678 24 6 0 3.942191 -0.567591 0.494662 25 6 0 -2.675504 3.740227 -0.346836 26 6 0 5.121659 -0.596209 1.253069 27 6 0 4.007531 -0.140555 -0.839250 28 6 0 6.330168 -0.206321 0.701540 29 6 0 5.211330 0.250977 -1.402098 30 6 0 6.381965 0.221150 -0.632891 31 6 0 7.627019 0.623710 -1.206333 32 1 0 -1.531042 -2.011379 1.027998 33 1 0 -0.364663 1.030354 1.166956 34 1 0 -1.837360 0.404590 1.946591 35 1 0 -0.144507 -2.104976 -1.696915 36 1 0 -1.792997 -2.678382 -1.366017 37 1 0 -0.405641 -3.485394 -0.612983 38 1 0 -1.054403 1.230714 -1.320767 39 1 0 -2.797408 0.069833 -2.524668 40 1 0 -5.986400 -1.439274 0.947421 41 1 0 -5.196562 -0.303474 -3.122336 42 1 0 -3.541979 2.262181 2.294059 43 1 0 3.082642 -1.341123 3.205493 44 1 0 -2.695524 4.502733 -1.113391 45 1 0 5.102687 -0.932126 2.284590 46 1 0 3.095811 -0.119810 -1.425646 47 1 0 7.237135 -0.233067 1.295981 48 1 0 5.251760 0.581411 -2.434620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432689 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065163 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329195 8.708535 3.119295 4.802161 7 N 5.923251 4.725795 6.524355 2.776120 1.349364 8 N 7.145683 4.944597 6.338847 4.780481 2.188135 9 N 9.346870 12.839068 15.775451 9.535101 11.078634 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369910 4.134969 2.417233 2.905932 14 C 3.915654 4.094626 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223076 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250716 9.964928 4.387510 5.647981 19 C 6.529322 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353276 4.133118 4.651441 21 C 5.946713 3.789751 6.065030 4.199612 1.341273 22 C 1.711199 6.000746 10.140758 5.128635 5.859902 23 C 7.488706 3.588611 1.338692 4.990522 4.983258 24 C 3.976586 7.628520 11.122760 5.182870 6.602914 25 C 7.064444 5.350640 6.575792 4.015616 2.087523 26 C 4.701109 8.714810 12.425158 6.547434 7.725052 27 C 4.970869 8.057666 11.064628 4.904984 6.688767 28 C 6.075239 9.989733 13.528783 7.469778 8.744386 29 C 6.288259 9.419979 12.285292 6.074847 7.840333 30 C 6.762081 10.311602 13.470136 7.270897 8.800194 31 C 8.186765 11.701660 14.729313 8.496087 10.037652 32 H 2.769123 2.337696 6.065936 3.302334 4.099990 33 H 3.271462 3.889745 7.435386 2.588337 2.072547 34 H 3.395945 2.303301 6.348267 3.352709 2.058610 35 H 4.378567 4.951428 6.934977 2.524533 5.185750 36 H 4.785601 3.907391 5.443361 3.099035 5.164637 37 H 3.825296 4.602796 7.062298 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932523 2.570383 2.607621 5.836781 5.200678 41 H 8.350055 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412638 6.090058 4.873476 2.130943 43 H 2.446808 6.810668 11.100100 6.172392 6.682428 44 H 7.999594 6.352465 7.067398 4.610144 3.128699 45 H 4.432394 8.685997 12.661088 7.041737 7.965107 46 H 4.899610 7.440468 10.142796 3.980784 6.039683 47 H 6.775534 10.846000 14.521423 8.507403 9.647252 48 H 7.111892 9.899994 12.406593 6.233157 8.151522 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686786 12.684524 0.000000 10 C 3.225042 2.970197 4.486082 10.372391 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418713 1.545763 13 C 4.665269 3.410805 4.381635 11.814025 1.533405 14 C 3.019228 5.375894 7.007238 10.087747 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516057 4.292824 4.648318 12.914408 2.574927 17 C 5.491360 3.696594 4.702689 12.206111 2.546351 18 C 1.376179 5.981975 7.749329 6.861572 4.432243 19 C 6.845838 5.213176 5.191362 14.210639 3.864400 20 C 6.826387 4.720849 5.237970 13.559320 3.841438 21 C 6.047895 2.196903 1.322915 12.271451 3.592773 22 C 2.313636 6.461960 7.933933 7.770537 4.805822 23 C 7.388277 5.367059 5.445433 14.481180 4.329588 24 C 2.452006 6.698594 8.599572 5.392198 5.541383 25 C 6.393918 1.322885 1.352374 11.729554 4.116152 26 C 3.740932 7.871614 9.663131 4.830547 6.827422 27 C 2.827276 6.511899 8.592470 4.832112 5.603605 28 C 4.874850 8.731736 10.591269 3.508915 7.926347 29 C 4.211900 7.523594 9.620514 3.510231 6.895676 30 C 5.068025 8.580289 10.576014 2.591131 7.960839 31 C 6.462643 9.712712 11.714606 1.162478 9.278418 32 H 3.327776 4.960948 6.080586 10.932835 2.142672 33 H 2.957512 2.728607 4.163990 9.442334 2.158854 34 H 4.052688 3.300425 3.916868 11.098542 2.193349 35 H 2.786645 5.283348 7.156326 9.301379 2.825795 36 H 4.056749 5.498584 6.956650 11.050962 2.763861 37 H 3.253736 6.380987 7.967312 10.131006 3.498647 38 H 3.779308 1.924604 4.053503 9.705127 1.932045 39 H 5.262970 3.549462 4.946781 11.503287 2.706995 40 H 7.578352 6.047561 5.742866 15.050576 4.727331 41 H 7.568409 5.299461 5.827950 13.969144 4.711577 42 H 6.398517 3.226009 2.151713 12.878624 4.001153 43 H 3.357428 7.319018 8.674763 7.741889 5.824662 44 H 7.098069 2.102355 2.148974 11.892256 4.950476 45 H 4.104277 8.276912 9.910893 5.632043 7.117920 46 H 2.445615 5.775934 7.936457 5.652445 4.823322 47 H 5.841742 9.677768 11.461622 3.490392 8.904973 48 H 4.841547 7.667784 9.824733 3.492912 7.224360 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637831 1.396221 3.624632 4.913290 18 C 3.671561 4.440617 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740655 4.802542 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604568 6.108633 5.428063 22 C 3.911239 4.570746 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936318 5.562492 7.038334 5.324946 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141966 26 C 6.165912 6.696832 8.332080 6.600547 4.727165 27 C 5.215392 5.817195 7.052320 5.366782 4.118165 28 C 7.356752 7.825368 9.435246 7.674165 5.974061 29 C 6.577243 7.084443 8.321747 6.637867 5.503195 30 C 7.538503 7.999570 9.435853 7.695199 6.303438 31 C 8.912710 9.321930 10.734791 9.000632 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831089 4.230369 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744237 39 H 3.755429 3.871272 2.129542 3.635111 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463664 41 H 5.624587 5.710978 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912434 6.384236 5.611314 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352764 6.870007 8.599358 6.909068 4.857621 46 H 4.561171 5.220475 6.206693 4.603992 3.709172 47 H 8.296813 8.726579 10.419219 8.650218 6.871336 48 H 7.040634 7.519307 8.571946 6.966091 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811437 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733845 4.287336 6.818531 4.491421 4.968083 22 C 6.653076 7.288290 1.372841 8.005443 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791056 1.469612 9.261213 9.159364 25 C 4.869838 4.320259 7.246766 5.536079 5.045457 26 C 9.122224 9.148243 2.509674 10.487176 10.513428 27 C 8.110635 7.571603 2.480084 9.410843 8.942274 28 C 10.317357 10.141871 3.778319 11.674595 11.519791 29 C 9.431078 8.739440 3.759510 10.714047 10.099482 30 C 10.461345 9.964241 4.270470 11.783219 11.337531 31 C 11.806491 11.181520 5.699102 13.113761 12.544872 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618188 5.466190 5.743633 34 H 2.891707 4.126896 4.774079 4.169123 5.121121 35 H 4.555607 3.838192 4.085088 5.574611 4.989624 36 H 3.359768 2.996228 5.340806 4.140536 3.838752 37 H 4.536608 4.625540 4.294865 5.497351 5.570175 38 H 4.016866 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165524 8.915044 3.399936 1.084103 42 H 3.662452 4.779954 7.091263 4.347829 5.340086 43 H 7.571434 8.327545 2.219110 8.913144 9.580149 44 H 5.756531 4.869188 7.952468 6.317573 5.499396 45 H 9.245060 9.539795 2.743335 10.612914 10.879473 46 H 7.347836 6.611920 2.666418 8.602715 7.970677 47 H 11.248754 11.171932 4.654449 12.614976 12.548758 48 H 9.771310 8.822288 4.627364 10.999158 10.148658 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 5.035107 8.843290 0.000000 24 C 7.812721 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589198 7.940989 0.000000 26 C 8.862175 3.026627 11.096593 1.402549 9.064223 27 C 7.970171 3.773515 9.753587 1.402124 7.743765 28 C 9.899381 4.409307 12.200118 2.423994 9.888199 29 C 9.106581 4.955318 10.987188 2.424555 8.688533 30 C 10.014674 5.216015 12.155828 2.801069 9.721290 31 C 11.241130 6.621021 13.425775 4.229721 10.797842 32 H 4.930323 4.212156 4.836413 5.685531 6.023366 33 H 3.204258 3.815501 6.126466 4.642672 3.869750 34 H 2.645209 4.589952 5.111004 6.037918 4.133856 35 H 6.389543 4.861603 5.729212 4.885454 6.511149 36 H 6.128662 5.779457 4.317198 6.388267 6.558665 37 H 6.990751 4.636519 5.931932 5.352017 7.578437 38 H 3.677784 5.656141 5.121140 5.612098 3.142318 39 H 4.678439 7.270164 3.372959 7.412480 4.269614 40 H 4.999989 8.506779 2.161903 9.977060 6.282066 41 H 5.756056 9.426843 2.144175 9.832052 5.514585 42 H 1.081217 6.932740 5.129923 8.201113 3.147972 43 H 7.601879 1.080651 9.814573 2.947164 8.461407 44 H 3.133818 8.477077 6.176577 8.506073 1.081398 45 H 9.018633 2.730280 11.340675 2.164135 9.447516 46 H 7.359674 4.036571 8.847532 2.145799 7.026506 47 H 10.755799 5.070229 13.190921 3.407444 10.804922 48 H 9.430075 5.897184 11.140160 3.408207 8.785129 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136969 8.072388 7.515531 8.387993 33 H 5.723011 4.950956 6.823983 6.188632 7.029314 34 H 7.064738 6.497757 8.284437 7.805213 8.616536 35 H 6.221840 4.672682 7.160928 5.858534 7.009840 36 H 7.681636 6.353281 8.739090 7.592301 8.704871 37 H 6.510037 5.542132 7.606011 6.792166 7.733722 38 H 6.935851 5.266442 7.790166 6.342390 7.536045 39 H 8.799235 7.013707 9.684902 8.089058 9.373506 40 H 11.144198 10.235111 12.380568 11.565739 12.578984 41 H 11.211403 9.484426 12.144833 10.563657 11.854740 42 H 9.182194 8.519734 10.299947 9.712206 10.545972 43 H 2.919666 4.319343 4.254878 5.319397 5.297114 44 H 9.628484 8.158812 10.340806 8.982155 10.048066 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346547 3.260659 0.000000 34 H 9.978147 2.602797 1.779958 0.000000 35 H 8.251243 3.058822 4.252120 4.736963 0.000000 36 H 9.983286 2.498965 4.712835 4.525490 1.776459 37 H 9.042146 2.476301 4.854054 4.871675 1.774444 38 H 8.703369 4.031756 2.589334 3.459933 3.477963 39 H 10.522046 4.307733 4.524260 4.585402 3.528860 40 H 13.936273 4.492661 6.144199 4.648946 6.446967 41 H 12.999037 5.794675 6.597300 6.122060 5.549820 42 H 11.818792 4.889795 3.589303 2.545015 6.822225 43 H 6.631450 5.145562 4.654401 5.370174 5.918747 44 H 11.027708 6.955230 4.763434 5.186011 7.107040 45 H 4.580330 6.837410 5.915434 7.075685 6.690367 46 H 4.597039 5.568319 4.474298 5.998596 3.809741 47 H 2.673509 8.950707 7.707154 9.120108 8.182305 48 H 2.674384 8.044794 6.687086 8.335581 6.072939 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147062 4.691985 2.415592 0.000000 40 H 4.946919 6.145432 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770415 2.500501 4.298466 42 H 6.392516 7.163946 4.507652 5.346111 4.635665 43 H 6.816071 5.598818 6.649550 8.330698 9.346445 44 H 7.242016 8.324911 3.666387 4.653245 7.098187 45 H 7.995424 6.727316 7.455618 9.302924 11.180924 46 H 5.518178 4.924199 4.365683 5.997819 9.479397 47 H 9.726721 8.522546 8.817009 10.741563 13.283008 48 H 7.835609 7.201628 6.436611 8.065912 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472027 7.596059 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649231 9.215961 2.257415 10.094358 0.000000 46 H 8.466164 7.973101 4.789491 7.416533 4.295727 47 H 13.195579 11.109083 4.704661 11.264572 2.453956 48 H 10.508255 10.124982 6.341300 8.960008 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475526740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2268 2111. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3387 3171. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000529 -0.000002523 -0.000001707 2 9 0.000000381 -0.000001862 -0.000000313 3 9 -0.000000204 0.000001121 0.000000332 4 8 -0.000000246 0.000001199 0.000000503 5 7 0.000000090 -0.000000788 0.000002388 6 7 0.000000172 -0.000000172 -0.000001191 7 7 -0.000000217 0.000000285 0.000003159 8 7 -0.000000057 -0.000000767 0.000004376 9 7 -0.000000279 0.000001972 -0.000000627 10 6 0.000000001 0.000000077 0.000000175 11 6 0.000000086 -0.000000294 -0.000001291 12 6 0.000000147 -0.000001023 0.000001154 13 6 -0.000000052 0.000000329 0.000000197 14 6 -0.000000073 0.000000852 -0.000002233 15 6 0.000000210 -0.000000873 -0.000001356 16 6 0.000000097 -0.000000646 -0.000000031 17 6 -0.000000341 0.000001583 0.000000468 18 6 0.000000236 -0.000000957 -0.000001372 19 6 0.000000063 -0.000000395 -0.000000021 20 6 -0.000000385 0.000001860 0.000000553 21 6 0.000000214 -0.000001564 0.000003292 22 6 0.000000509 -0.000002236 -0.000001701 23 6 -0.000000173 0.000000869 0.000000263 24 6 0.000000084 -0.000000358 -0.000001226 25 6 -0.000000150 0.000000158 0.000004234 26 6 0.000000232 -0.000001056 -0.000001469 27 6 -0.000000141 0.000000948 -0.000000769 28 6 0.000000169 -0.000000446 -0.000001347 29 6 -0.000000247 0.000001550 -0.000000613 30 6 -0.000000076 0.000000860 -0.000000912 31 6 -0.000000422 0.000001396 -0.000000648 32 1 0.000000254 -0.000001088 -0.000001595 33 1 0.000000161 -0.000001189 0.000001161 34 1 0.000000351 -0.000002009 0.000000833 35 1 -0.000000233 0.000001644 -0.000001951 36 1 -0.000000159 0.000001252 -0.000002206 37 1 0.000000019 0.000000565 -0.000003251 38 1 -0.000000287 0.000001217 0.000001496 39 1 -0.000000477 0.000002345 0.000000681 40 1 0.000000231 -0.000001175 -0.000000209 41 1 -0.000000568 0.000002842 0.000000770 42 1 0.000000316 -0.000002414 0.000003005 43 1 0.000000645 -0.000003043 -0.000001809 44 1 -0.000000383 0.000000977 0.000004998 45 1 0.000000460 -0.000002064 -0.000001778 46 1 -0.000000249 0.000001494 -0.000000599 47 1 0.000000239 -0.000001014 -0.000001498 48 1 -0.000000480 0.000002562 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001363 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 0.000000017 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -1.91D-11 DEPred=-1.69D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00098 0.00217 0.00288 0.00365 0.00550 Eigenvalues --- 0.00563 0.00980 0.01248 0.01495 0.01566 Eigenvalues --- 0.01820 0.01924 0.01969 0.02070 0.02081 Eigenvalues --- 0.02136 0.02146 0.02163 0.02175 0.02193 Eigenvalues --- 0.02196 0.02209 0.02212 0.02237 0.02245 Eigenvalues --- 0.02255 0.02270 0.02278 0.02307 0.02472 Eigenvalues --- 0.02519 0.02612 0.02894 0.03239 0.03884 Eigenvalues --- 0.04864 0.04955 0.05518 0.05618 0.05696 Eigenvalues --- 0.05803 0.05854 0.06499 0.06672 0.06790 Eigenvalues --- 0.07487 0.08107 0.08544 0.09347 0.12366 Eigenvalues --- 0.14373 0.14657 0.15766 0.15968 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16061 0.16076 0.16137 0.16919 0.17413 Eigenvalues --- 0.17698 0.18903 0.20166 0.21988 0.22334 Eigenvalues --- 0.22765 0.23042 0.23416 0.23868 0.24225 Eigenvalues --- 0.24418 0.24710 0.24926 0.25002 0.25024 Eigenvalues --- 0.25112 0.25727 0.25879 0.26579 0.27380 Eigenvalues --- 0.28558 0.28735 0.29636 0.30444 0.31439 Eigenvalues --- 0.32594 0.33029 0.33994 0.34447 0.34487 Eigenvalues --- 0.34525 0.34625 0.34819 0.35094 0.35238 Eigenvalues --- 0.35401 0.35416 0.35460 0.35516 0.35551 Eigenvalues --- 0.35608 0.35640 0.35789 0.35940 0.36027 Eigenvalues --- 0.36421 0.41286 0.42069 0.42491 0.42711 Eigenvalues --- 0.42976 0.44773 0.45153 0.45818 0.46243 Eigenvalues --- 0.46751 0.47000 0.47596 0.47706 0.47789 Eigenvalues --- 0.48758 0.49000 0.49290 0.50406 0.52856 Eigenvalues --- 0.53622 0.54224 0.56309 0.57060 0.61347 Eigenvalues --- 0.64467 0.66642 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.71273025D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.77832847D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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=-2.104683D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706915 2.571209 2 9 0 -3.564564 -1.105297 1.741179 3 9 0 -7.000140 -1.093524 -1.430068 4 8 0 -0.861769 0.275470 -1.258440 5 7 0 -2.122294 2.034149 0.721344 6 7 0 1.547171 -1.025372 0.236493 7 7 0 -1.818820 2.733218 -0.392203 8 7 0 -3.501143 3.733179 0.724225 9 7 0 8.640330 0.951445 -1.672319 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566808 0.263287 12 6 0 -1.423451 0.801870 1.019779 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802944 -2.518200 -0.931484 15 6 0 0.476646 -1.387765 0.874404 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505774 -0.253428 -1.770219 18 6 0 2.647599 -0.971236 1.061111 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837869 -0.462842 -2.111781 21 6 0 -3.127344 2.640813 1.370071 22 6 0 2.399825 -1.308861 2.368517 23 6 0 -5.713308 -0.886417 -1.124675 24 6 0 3.942190 -0.567592 0.494663 25 6 0 -2.675499 3.740227 -0.346839 26 6 0 5.121658 -0.596208 1.253070 27 6 0 4.007530 -0.140554 -0.839249 28 6 0 6.330166 -0.206318 0.701542 29 6 0 5.211328 0.250980 -1.402096 30 6 0 6.381963 0.221155 -0.632888 31 6 0 7.627016 0.623716 -1.206329 32 1 0 -1.531044 -2.011381 1.027997 33 1 0 -0.364660 1.030352 1.166952 34 1 0 -1.837358 0.404590 1.946589 35 1 0 -0.144507 -2.104979 -1.696916 36 1 0 -1.792999 -2.678383 -1.366019 37 1 0 -0.405643 -3.485396 -0.612984 38 1 0 -1.054403 1.230711 -1.320770 39 1 0 -2.797411 0.069831 -2.524668 40 1 0 -5.986399 -1.439270 0.947425 41 1 0 -5.196566 -0.303474 -3.122334 42 1 0 -3.541972 2.262185 2.294060 43 1 0 3.082641 -1.341131 3.205491 44 1 0 -2.695519 4.502732 -1.113395 45 1 0 5.102685 -0.932125 2.284592 46 1 0 3.095810 -0.119810 -1.425646 47 1 0 7.237133 -0.233062 1.295984 48 1 0 5.251759 0.581415 -2.434618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708535 3.119295 4.802157 7 N 5.923254 4.725795 6.524354 2.776119 1.349364 8 N 7.145685 4.944599 6.338850 4.780481 2.188135 9 N 9.346870 12.839064 15.775452 9.535099 11.078626 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946715 3.789752 6.065032 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128636 5.859902 23 C 7.488705 3.588611 1.338692 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182870 6.602909 25 C 7.064447 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714807 12.425157 6.547435 7.725047 27 C 4.970869 8.057663 11.064629 4.904984 6.688761 28 C 6.075239 9.989729 13.528783 7.469778 8.744379 29 C 6.288259 9.419976 12.285293 6.074846 7.840326 30 C 6.762081 10.311599 13.470136 7.270896 8.800187 31 C 8.186765 11.701656 14.729314 8.496086 10.037644 32 H 2.769123 2.337696 6.065934 3.302333 4.099991 33 H 3.271465 3.889744 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934980 2.524533 5.185750 36 H 4.785600 3.907394 5.443363 3.099034 5.164637 37 H 3.825294 4.602797 7.062299 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448805 42 H 5.850987 3.412641 6.090061 4.873476 2.130943 43 H 2.446808 6.810665 11.100099 6.172394 6.682428 44 H 7.999597 6.352465 7.067399 4.610143 3.128699 45 H 4.432394 8.685994 12.661087 7.041738 7.965102 46 H 4.899609 7.440466 10.142798 3.980783 6.039678 47 H 6.775534 10.845997 14.521422 8.507403 9.647245 48 H 7.111892 9.899991 12.406594 6.233155 8.151515 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686778 12.684512 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448517 5.927834 10.042246 1.560042 12 C 3.574485 2.424895 3.605097 10.418707 1.545763 13 C 4.665269 3.410805 4.381637 11.814023 1.533405 14 C 3.019230 5.375893 7.007239 10.087750 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648320 12.914405 2.574927 17 C 5.491361 3.696593 4.702691 12.206111 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432242 19 C 6.845838 5.213176 5.191365 14.210638 3.864400 20 C 6.826387 4.720848 5.237972 13.559321 3.841438 21 C 6.047892 2.196903 1.322915 12.271440 3.592774 22 C 2.313636 6.461961 7.933932 7.770536 4.805822 23 C 7.388277 5.367058 5.445435 14.481180 4.329588 24 C 2.452006 6.698590 8.599566 5.392198 5.541381 25 C 6.393915 1.322885 1.352374 11.729543 4.116152 26 C 3.740931 7.871609 9.663124 4.830547 6.827421 27 C 2.827276 6.511894 8.592463 4.832112 5.603603 28 C 4.874850 8.731731 10.591260 3.508915 7.926345 29 C 4.211900 7.523588 9.620505 3.510231 6.895674 30 C 5.068025 8.580282 10.576004 2.591131 7.960837 31 C 6.462643 9.712704 11.714595 1.162478 9.278415 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442327 2.158854 34 H 4.052685 3.300425 3.916868 11.098535 2.193349 35 H 2.786646 5.283347 7.156327 9.301382 2.825795 36 H 4.056750 5.498583 6.956652 11.050964 2.763861 37 H 3.253739 6.380986 7.967313 10.131011 3.498647 38 H 3.779307 1.924603 4.053503 9.705123 1.932045 39 H 5.262971 3.549462 4.946783 11.503289 2.706995 40 H 7.578352 6.047560 5.742869 15.050574 4.727331 41 H 7.568410 5.299460 5.827953 13.969146 4.711577 42 H 6.398514 3.226009 2.151713 12.878613 4.001154 43 H 3.357428 7.319019 8.674763 7.741888 5.824663 44 H 7.098066 2.102355 2.148974 11.892245 4.950476 45 H 4.104277 8.276908 9.910886 5.632043 7.117919 46 H 2.445614 5.775929 7.936451 5.652445 4.823321 47 H 5.841742 9.677762 11.461612 3.490392 8.904972 48 H 4.841546 7.667777 9.824724 3.492912 7.224358 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696827 8.332079 6.600548 4.727165 27 C 5.215392 5.817190 7.052319 5.366784 4.118165 28 C 7.356752 7.825362 9.435244 7.674167 5.974061 29 C 6.577243 7.084438 8.321746 6.637869 5.503195 30 C 7.538503 7.999565 9.435852 7.695201 6.303438 31 C 8.912710 9.321923 10.734790 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871273 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624587 5.710978 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912437 6.384238 5.611313 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352764 6.870003 8.599358 6.909069 4.857621 46 H 4.561171 5.220471 6.206693 4.603993 3.709172 47 H 8.296813 8.726574 10.419218 8.650220 6.871336 48 H 7.040634 7.519301 8.571945 6.966093 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811437 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287338 6.818527 4.491423 4.968085 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869839 4.320260 7.246763 5.536080 5.045458 26 C 9.122222 9.148244 2.509674 10.487175 10.513429 27 C 8.110634 7.571604 2.480084 9.410843 8.942275 28 C 10.317355 10.141871 3.778319 11.674594 11.519792 29 C 9.431076 8.739441 3.759510 10.714046 10.099484 30 C 10.461343 9.964242 4.270470 11.783218 11.337532 31 C 11.806489 11.181520 5.699102 13.113759 12.544873 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743633 34 H 2.891707 4.126896 4.774076 4.169122 5.121121 35 H 4.555608 3.838194 4.085088 5.574614 4.989627 36 H 3.359770 2.996228 5.340807 4.140539 3.838752 37 H 4.536608 4.625541 4.294867 5.497351 5.570175 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662455 4.779956 7.091259 4.347833 5.340089 43 H 7.571432 8.327545 2.219110 8.913143 9.580149 44 H 5.756532 4.869188 7.952466 6.317574 5.499397 45 H 9.245058 9.539796 2.743335 10.612913 10.879473 46 H 7.347835 6.611921 2.666417 8.602715 7.970679 47 H 11.248752 11.171933 4.654449 12.614974 12.548758 48 H 9.771309 8.822289 4.627364 10.999157 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035109 8.843290 0.000000 24 C 7.812714 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589199 7.940985 0.000000 26 C 8.862168 3.026627 11.096593 1.402549 9.064217 27 C 7.970164 3.773515 9.753587 1.402124 7.743759 28 C 9.899373 4.409307 12.200118 2.423994 9.888191 29 C 9.106573 4.955318 10.987189 2.424555 8.688525 30 C 10.014665 5.216015 12.155828 2.801069 9.721282 31 C 11.241120 6.621020 13.425775 4.229720 10.797833 32 H 4.930325 4.212156 4.836411 5.685531 6.023366 33 H 3.204257 3.815502 6.126466 4.642667 3.869750 34 H 2.645209 4.589951 5.111003 6.037913 4.133856 35 H 6.389544 4.861602 5.729214 4.885455 6.511149 36 H 6.128664 5.779456 4.317200 6.388268 6.558665 37 H 6.990752 4.636518 5.931933 5.352020 7.578437 38 H 3.677785 5.656143 5.121141 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269615 40 H 4.999991 8.506777 2.161903 9.977059 6.282067 41 H 5.756059 9.426844 2.144175 9.832053 5.514586 42 H 1.081217 6.932738 5.129926 8.201106 3.147972 43 H 7.601878 1.080651 9.814572 2.947164 8.461408 44 H 3.133818 8.477078 6.176577 8.506069 1.081399 45 H 9.018626 2.730280 11.340675 2.164135 9.447511 46 H 7.359668 4.036571 8.847532 2.145799 7.026501 47 H 10.755790 5.070229 13.190921 3.407444 10.804914 48 H 9.430066 5.897183 11.140161 3.408206 8.785120 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136970 8.072388 7.515531 8.387994 33 H 5.723006 4.950950 6.823977 6.188625 7.029307 34 H 7.064734 6.497752 8.284431 7.805208 8.616530 35 H 6.221841 4.672684 7.160930 5.858535 7.009841 36 H 7.681637 6.353282 8.739092 7.592303 8.704873 37 H 6.510040 5.542135 7.606015 6.792170 7.733726 38 H 6.935850 5.266440 7.790164 6.342387 7.536042 39 H 8.799236 7.013709 9.684903 8.089059 9.373507 40 H 11.144196 10.235110 12.380566 11.565738 12.578983 41 H 11.211404 9.484429 12.144835 10.563659 11.854742 42 H 9.182186 8.519727 10.299938 9.712197 10.545962 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628478 8.158806 10.340799 8.982148 10.048058 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346539 3.260659 0.000000 34 H 9.978141 2.602798 1.779958 0.000000 35 H 8.251245 3.058822 4.252118 4.736963 0.000000 36 H 9.983288 2.498965 4.712835 4.525491 1.776459 37 H 9.042151 2.476301 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589334 3.459933 3.477963 39 H 10.522048 4.307732 4.524261 4.585402 3.528862 40 H 13.936271 4.492660 6.144199 4.648946 6.446969 41 H 12.999039 5.794673 6.597300 6.122060 5.549822 42 H 11.818781 4.889797 3.589302 2.545015 6.822226 43 H 6.631450 5.145562 4.654402 5.370173 5.918746 44 H 11.027698 6.955230 4.763434 5.186011 7.107039 45 H 4.580330 6.837411 5.915429 7.075680 6.690368 46 H 4.597039 5.568319 4.474292 5.998592 3.809743 47 H 2.673509 8.950707 7.707148 9.120102 8.182307 48 H 2.674384 8.044794 6.687078 8.335576 6.072941 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147060 4.691985 2.415593 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770416 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346113 4.635668 43 H 6.816070 5.598817 6.649552 8.330699 9.346443 44 H 7.242015 8.324911 3.666386 4.653245 7.098188 45 H 7.995426 6.727319 7.455617 9.302925 11.180922 46 H 5.518179 4.924202 4.365681 5.997821 9.479397 47 H 9.726723 8.522551 8.817007 10.741564 13.283006 48 H 7.835611 7.201632 6.436608 8.065914 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472028 7.596057 0.000000 44 H 5.778468 4.165007 9.283891 0.000000 45 H 11.649232 9.215954 2.257414 10.094353 0.000000 46 H 8.466166 7.973095 4.789491 7.416528 4.295727 47 H 13.195581 11.109073 4.704661 11.264565 2.453956 48 H 10.508257 10.124973 6.341300 8.959999 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476493958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000002499 -0.000001700 2 9 0.000000335 -0.000001857 -0.000000398 3 9 -0.000000302 0.000001099 0.000000291 4 8 -0.000000240 0.000001192 0.000000530 5 7 -0.000000011 -0.000000819 0.000002589 6 7 0.000000067 -0.000000217 -0.000001212 7 7 -0.000000116 0.000000243 0.000003150 8 7 0.000000014 -0.000000913 0.000004389 9 7 -0.000000419 0.000001912 -0.000000567 10 6 -0.000000096 0.000000037 0.000000167 11 6 0.000000079 -0.000000322 -0.000001286 12 6 0.000000153 -0.000001054 0.000001121 13 6 -0.000000168 0.000000302 0.000000215 14 6 -0.000000088 0.000000866 -0.000002235 15 6 0.000000243 -0.000000840 -0.000001392 16 6 0.000000221 -0.000000590 -0.000000090 17 6 -0.000000220 0.000001580 0.000000620 18 6 0.000000191 -0.000000964 -0.000001352 19 6 0.000000141 -0.000000408 0.000000056 20 6 -0.000000346 0.000001890 0.000000469 21 6 0.000000219 -0.000001516 0.000003180 22 6 0.000000490 -0.000002254 -0.000001625 23 6 -0.000000180 0.000000854 0.000000335 24 6 0.000000103 -0.000000358 -0.000001187 25 6 -0.000000308 0.000000341 0.000004260 26 6 0.000000299 -0.000001043 -0.000001436 27 6 -0.000000166 0.000000961 -0.000000837 28 6 0.000000124 -0.000000484 -0.000001248 29 6 -0.000000314 0.000001547 -0.000000677 30 6 -0.000000210 0.000000806 -0.000000830 31 6 -0.000000018 0.000001537 -0.000000834 32 1 0.000000294 -0.000001087 -0.000001603 33 1 0.000000193 -0.000001174 0.000001168 34 1 0.000000361 -0.000001985 0.000000804 35 1 -0.000000237 0.000001636 -0.000001951 36 1 -0.000000139 0.000001250 -0.000002200 37 1 0.000000023 0.000000562 -0.000003257 38 1 -0.000000290 0.000001231 0.000001477 39 1 -0.000000486 0.000002355 0.000000667 40 1 0.000000220 -0.000001182 -0.000000210 41 1 -0.000000588 0.000002846 0.000000738 42 1 0.000000356 -0.000002388 0.000002924 43 1 0.000000650 -0.000003045 -0.000001804 44 1 -0.000000371 0.000000965 0.000005007 45 1 0.000000459 -0.000002061 -0.000001776 46 1 -0.000000269 0.000001492 -0.000000613 47 1 0.000000259 -0.000001011 -0.000001493 48 1 -0.000000470 0.000002565 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000030 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00095 0.00172 0.00285 0.00363 0.00564 Eigenvalues --- 0.00576 0.00980 0.01246 0.01500 0.01572 Eigenvalues --- 0.01821 0.01932 0.01977 0.02071 0.02080 Eigenvalues --- 0.02136 0.02146 0.02165 0.02176 0.02194 Eigenvalues --- 0.02197 0.02209 0.02211 0.02239 0.02248 Eigenvalues --- 0.02255 0.02271 0.02279 0.02309 0.02474 Eigenvalues --- 0.02520 0.02611 0.02895 0.03229 0.03895 Eigenvalues --- 0.04903 0.04964 0.05526 0.05621 0.05696 Eigenvalues --- 0.05804 0.05857 0.06525 0.06671 0.06798 Eigenvalues --- 0.07524 0.08158 0.08555 0.09361 0.12494 Eigenvalues --- 0.14606 0.14805 0.15795 0.15968 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16017 Eigenvalues --- 0.16068 0.16083 0.16151 0.16940 0.17426 Eigenvalues --- 0.17716 0.18937 0.20211 0.21992 0.22334 Eigenvalues --- 0.22767 0.23116 0.23423 0.23940 0.24246 Eigenvalues --- 0.24401 0.24715 0.24931 0.24980 0.25032 Eigenvalues --- 0.25119 0.25735 0.25878 0.26597 0.27384 Eigenvalues --- 0.28604 0.28765 0.29638 0.30524 0.31481 Eigenvalues --- 0.32618 0.33063 0.34004 0.34449 0.34496 Eigenvalues --- 0.34541 0.34626 0.34818 0.35122 0.35343 Eigenvalues --- 0.35408 0.35417 0.35463 0.35515 0.35552 Eigenvalues --- 0.35605 0.35642 0.35822 0.35962 0.36036 Eigenvalues --- 0.36438 0.41271 0.42106 0.42515 0.42692 Eigenvalues --- 0.42978 0.44905 0.45321 0.45813 0.46316 Eigenvalues --- 0.46752 0.46981 0.47601 0.47700 0.47833 Eigenvalues --- 0.48772 0.49045 0.49299 0.50444 0.52838 Eigenvalues --- 0.53814 0.54216 0.56405 0.57086 0.61450 Eigenvalues --- 0.64400 0.66615 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.23776114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.45677923D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 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1.14075 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97615 0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00001 -0.00001 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 -0.00000 -1.06802 D58 3.11317 -0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02340 -0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00003 -0.00003 1.92638 D64 -1.24222 -0.00000 0.00000 -0.00003 -0.00003 -1.24225 D65 -2.17897 -0.00000 0.00000 -0.00003 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-3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.012062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747958 -1.706857 2.571220 2 9 0 -3.564575 -1.105325 1.741162 3 9 0 -7.000121 -1.093546 -1.430119 4 8 0 -0.861766 0.275510 -1.258411 5 7 0 -2.122331 2.034150 0.721381 6 7 0 1.547180 -1.025362 0.236492 7 7 0 -1.818850 2.733240 -0.392151 8 7 0 -3.501210 3.733155 0.724262 9 7 0 8.640359 0.951345 -1.672361 10 6 0 -1.551568 -0.213988 -0.138207 11 6 0 -0.886390 -1.566788 0.263290 12 6 0 -1.423475 0.801876 1.019808 13 6 0 -3.028289 -0.454895 -0.473745 14 6 0 -0.802929 -2.518169 -0.931489 15 6 0 0.476653 -1.387738 0.874407 16 6 0 -3.962205 -0.885182 0.468897 17 6 0 -3.505761 -0.253406 -1.770223 18 6 0 2.647607 -0.971214 1.061112 19 6 0 -5.297944 -1.106820 0.179748 20 6 0 -4.837850 -0.462830 -2.111800 21 6 0 -3.127403 2.640787 1.370099 22 6 0 2.399829 -1.308812 2.368523 23 6 0 -5.713294 -0.886429 -1.124709 24 6 0 3.942202 -0.567590 0.494656 25 6 0 -2.675548 3.740233 -0.346787 26 6 0 5.121662 -0.596159 1.253078 27 6 0 4.007554 -0.140625 -0.839279 28 6 0 6.330174 -0.206293 0.701540 29 6 0 5.211357 0.250883 -1.402135 30 6 0 6.381984 0.221105 -0.632913 31 6 0 7.627042 0.623640 -1.206363 32 1 0 -1.531031 -2.011373 1.027997 33 1 0 -0.364689 1.030369 1.166992 34 1 0 -1.837385 0.404581 1.946611 35 1 0 -0.144501 -2.104934 -1.696920 36 1 0 -1.792983 -2.678361 -1.366021 37 1 0 -0.405614 -3.485363 -0.612999 38 1 0 -1.054409 1.230750 -1.320732 39 1 0 -2.797394 0.069871 -2.524661 40 1 0 -5.986399 -1.439315 0.947381 41 1 0 -5.196538 -0.303451 -3.122354 42 1 0 -3.542040 2.262138 2.294075 43 1 0 3.082644 -1.341071 3.205499 44 1 0 -2.695567 4.502750 -1.113332 45 1 0 5.102680 -0.932015 2.284618 46 1 0 3.095840 -0.119917 -1.425686 47 1 0 7.237135 -0.233000 1.295994 48 1 0 5.251797 0.581261 -2.434674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432695 0.000000 3 F 8.741830 4.675482 0.000000 4 O 4.602941 4.267238 6.291518 0.000000 5 N 5.065135 3.602266 6.180960 2.932817 0.000000 6 N 2.560107 5.329209 8.708535 3.119298 4.802191 7 N 5.923220 4.725798 6.524357 2.776122 1.349364 8 N 7.145658 4.944592 6.338831 4.780478 2.188135 9 N 9.346872 12.839098 15.775451 9.535118 11.078716 10 C 3.854539 2.894600 5.668279 1.403671 2.473617 11 C 2.831476 3.093498 6.361548 2.389612 3.834599 12 C 3.662751 2.956700 6.379164 2.404757 1.447742 13 C 5.009917 2.369910 4.134969 2.417233 2.905930 14 C 3.915667 4.094617 6.378351 2.813358 5.019602 15 C 1.747747 4.142770 7.829401 3.017726 4.299703 16 C 5.223078 1.351011 3.588678 3.734102 3.459969 17 C 6.249382 3.613731 3.609994 2.744524 3.654433 18 C 2.535796 6.250733 9.964930 4.387505 5.648002 19 C 6.529328 2.332935 2.342915 4.864033 4.499287 20 C 7.394562 4.108449 2.353276 4.133118 4.651437 21 C 5.946690 3.789744 6.065015 4.199608 1.341273 22 C 1.711199 6.000758 10.140762 5.128618 5.859897 23 C 7.488710 3.588611 1.338692 4.990522 4.983256 24 C 3.976586 7.628541 11.122761 5.182872 6.602955 25 C 7.064415 5.350639 6.575786 4.015615 2.087523 26 C 4.701110 8.714826 12.425158 6.547426 7.725066 27 C 4.970870 8.057696 11.064630 4.905009 6.688856 28 C 6.075239 9.989752 13.528782 7.469775 8.744417 29 C 6.288261 9.420011 12.285294 6.074873 7.840430 30 C 6.762082 10.311629 13.470136 7.270909 8.800262 31 C 8.186766 11.701689 14.729313 8.496103 10.037729 32 H 2.769126 2.337697 6.065944 3.302334 4.099988 33 H 3.271429 3.889747 7.435386 2.588335 2.072547 34 H 3.395925 2.303304 6.348270 3.352708 2.058610 35 H 4.378581 4.951418 6.934956 2.524534 5.185750 36 H 4.785611 3.907374 5.443347 3.099049 5.164637 37 H 3.825318 4.602792 7.062293 3.843019 5.932344 38 H 5.198592 4.597105 6.384810 0.976462 2.440519 39 H 6.457111 4.490757 4.496051 2.322139 3.853685 40 H 6.932532 2.570383 2.607622 5.836780 5.200678 41 H 8.350053 5.192312 2.596309 4.753918 5.448801 42 H 5.850967 3.412627 6.090038 4.873471 2.130943 43 H 2.446807 6.810681 11.100106 6.172373 6.682418 44 H 7.999563 6.352465 7.067394 4.610144 3.128699 45 H 4.432395 8.686006 12.661088 7.041718 7.965088 46 H 4.899611 7.440504 10.142800 3.980828 6.039803 47 H 6.775534 10.846016 14.521421 8.507394 9.647266 48 H 7.111893 9.900030 12.406595 6.233196 8.151646 6 7 8 9 10 6 N 0.000000 7 N 5.084529 0.000000 8 N 6.954685 2.253119 0.000000 9 N 7.606857 10.686867 12.684635 0.000000 10 C 3.225053 2.970199 4.486078 10.372415 0.000000 11 C 2.493216 4.448520 5.927831 10.042245 1.560042 12 C 3.574517 2.424895 3.605097 10.418775 1.545763 13 C 4.665275 3.410807 4.381625 11.814040 1.533404 14 C 3.019216 5.375898 7.007231 10.087721 2.549315 15 C 1.297799 4.884256 6.486099 8.865858 2.552793 16 C 5.516066 4.292826 4.648308 12.914427 2.574927 17 C 5.491360 3.696594 4.702675 12.206114 2.546351 18 C 1.376179 5.981989 7.749355 6.861573 4.432248 19 C 6.845844 5.213179 5.191350 14.210653 3.864399 20 C 6.826385 4.720849 5.237952 13.559318 3.841438 21 C 6.047928 2.196903 1.322915 12.271552 3.592768 22 C 2.313636 6.461947 7.933932 7.770539 4.805816 23 C 7.388278 5.367061 5.445417 14.481184 4.329588 24 C 2.452006 6.698629 8.599623 5.392199 5.541395 25 C 6.393945 1.322885 1.352374 11.729654 4.116151 26 C 3.740933 7.871618 9.663153 4.830548 6.827424 27 C 2.827274 6.511989 8.592576 4.832112 5.603634 28 C 4.874851 8.731759 10.591312 3.508915 7.926354 29 C 4.211899 7.523694 9.620635 3.510231 6.895707 30 C 5.068025 8.580354 10.576103 2.591131 7.960860 31 C 6.462643 9.712787 11.714708 1.162478 9.278440 32 H 3.327775 4.960949 6.080580 10.932832 2.142673 33 H 2.957550 2.728605 4.163992 9.442407 2.158854 34 H 4.052718 3.300425 3.916868 11.098604 2.193349 35 H 2.786637 5.283351 7.156319 9.301355 2.825793 36 H 4.056741 5.498593 6.956642 11.050938 2.763864 37 H 3.253712 6.380990 7.967307 10.130955 3.498647 38 H 3.779319 1.924606 4.053501 9.705165 1.932046 39 H 5.262967 3.549462 4.946767 11.503286 2.706995 40 H 7.578359 6.047563 5.742855 15.050593 4.727330 41 H 7.568404 5.299461 5.827932 13.969134 4.711576 42 H 6.398551 3.226009 2.151713 12.878728 4.001146 43 H 3.357428 7.318998 8.674759 7.741892 5.824655 44 H 7.098094 2.102356 2.148974 11.892359 4.950476 45 H 4.104280 8.276882 9.910876 5.632043 7.117911 46 H 2.445611 5.776061 7.936594 5.652445 4.823366 47 H 5.841743 9.677772 11.461645 3.490393 8.904975 48 H 4.841544 7.667918 9.824889 3.492912 7.224400 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069016 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822139 4.485583 17 C 3.566686 3.637830 1.396221 3.624628 4.913287 18 C 3.671561 4.440638 5.902387 4.274310 2.218421 19 C 4.436255 4.400038 2.450182 4.840652 5.823009 20 C 4.740656 4.802541 2.440860 4.679545 6.165779 21 C 4.893961 2.531337 3.604557 6.108626 5.428069 22 C 3.911239 4.570743 6.186447 4.755027 2.436641 23 C 5.068376 5.084473 2.796288 5.177991 6.524049 24 C 4.936317 5.562528 7.038341 5.324933 3.581464 25 C 5.633627 3.474077 4.211846 6.558672 6.141968 26 C 6.165913 6.696845 8.332081 6.600548 4.727166 27 C 5.215390 5.817266 7.052338 5.366746 4.118164 28 C 7.356753 7.825393 9.435250 7.674159 5.974061 29 C 6.577240 7.084518 8.321767 6.637830 5.503194 30 C 7.538502 7.999624 9.435866 7.695177 6.303438 31 C 8.912709 9.321988 10.734806 9.000607 7.713839 32 H 1.094529 2.815316 2.630520 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145818 2.576956 34 H 2.761205 1.090013 2.831090 4.230369 3.117177 35 H 2.163892 4.179226 3.540484 1.090952 2.740790 36 H 2.170751 4.235654 2.695541 1.093017 3.440418 37 H 2.163320 4.699203 4.010181 1.093050 2.718603 38 H 3.219251 2.407960 2.730383 3.777452 3.744231 39 H 3.755431 3.871271 2.129542 3.635112 4.939399 40 H 5.147263 5.084137 3.426236 5.618046 6.463669 41 H 5.624588 5.710977 3.426277 5.385970 7.023879 42 H 5.083035 2.871313 3.912420 6.384225 5.611322 43 H 4.945783 5.447438 7.187882 5.796370 3.496764 44 H 6.481320 4.457014 5.009792 7.273819 6.979393 45 H 6.352768 6.869995 8.599353 6.909085 4.857624 46 H 4.561166 5.220571 6.206720 4.603938 3.709170 47 H 8.296814 8.726592 10.419220 8.650220 6.871337 48 H 7.040630 7.519400 8.571971 6.966042 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636846 6.811434 0.000000 19 C 1.384533 2.782557 7.995435 0.000000 20 C 2.757741 1.391041 8.146035 2.424377 0.000000 21 C 3.733835 4.287323 6.818560 4.491409 4.968067 22 C 6.653083 7.288284 1.372840 8.005451 8.554120 23 C 2.367677 2.385500 8.642318 1.386613 1.385709 24 C 7.910826 7.791055 1.469612 9.261222 9.159361 25 C 4.869835 4.320252 7.246785 5.536076 5.045450 26 C 9.122231 9.148237 2.509674 10.487183 10.513422 27 C 8.110656 7.571610 2.480084 9.410858 8.942276 28 C 10.317368 10.141866 3.778319 11.674603 11.519786 29 C 9.431099 8.739447 3.759510 10.714062 10.099484 30 C 10.461362 9.964243 4.270470 11.783231 11.337529 31 C 11.806510 11.181522 5.699103 13.113774 12.544870 32 H 2.737061 3.849680 4.306280 3.965775 4.815741 33 H 4.135069 4.487945 3.618214 5.466191 5.743631 34 H 2.891710 4.126897 4.774104 4.169126 5.121122 35 H 4.555592 3.838176 4.085086 5.574594 4.989605 36 H 3.359753 2.996230 5.340802 4.140519 3.838747 37 H 4.536604 4.625540 4.294851 5.497345 5.570173 38 H 4.016866 2.900670 4.922067 5.071811 4.220003 39 H 3.351164 1.084190 6.602246 3.866676 2.148880 40 H 2.152527 3.865917 8.647433 1.083412 3.410466 41 H 3.841755 2.165524 8.915038 3.399936 1.084103 42 H 3.662436 4.779937 7.091297 4.347811 5.340067 43 H 7.571440 8.327539 2.219110 8.913153 9.580146 44 H 5.756530 4.869183 7.952483 6.317571 5.499391 45 H 9.245062 9.539785 2.743336 10.612918 10.879466 46 H 7.347862 6.611933 2.666418 8.602733 7.970683 47 H 11.248761 11.171925 4.654449 12.614982 12.548750 48 H 9.771336 8.822300 4.627364 10.999176 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866328 0.000000 23 C 5.035092 8.843293 0.000000 24 C 7.812771 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589192 7.941031 0.000000 26 C 8.862199 3.026626 11.096594 1.402549 9.064234 27 C 7.970270 3.773517 9.753593 1.402124 7.743865 28 C 9.899424 4.409308 12.200119 2.423994 9.888230 29 C 9.106692 4.955320 10.987194 2.424555 8.688647 30 C 10.014757 5.216016 12.155832 2.801069 9.721369 31 C 11.241224 6.621022 13.425779 4.229721 10.797934 32 H 4.930317 4.212157 4.836420 5.685529 6.023365 33 H 3.204261 3.815495 6.126466 4.642717 3.869750 34 H 2.645209 4.589957 5.111006 6.037956 4.133856 35 H 6.389537 4.861610 5.729192 4.885445 6.511147 36 H 6.128652 5.779460 4.317186 6.388256 6.558667 37 H 6.990746 4.636524 5.931928 5.351990 7.578437 38 H 3.677782 5.656124 5.121140 5.612110 3.142318 39 H 4.678426 7.270154 3.372959 7.412474 4.269606 40 H 4.999978 8.506790 2.161903 9.977072 6.282064 41 H 5.756041 9.426838 2.144175 9.832045 5.514576 42 H 1.081217 6.932750 5.129903 8.201167 3.147972 43 H 7.601879 1.080651 9.814577 2.947165 8.461392 44 H 3.133818 8.477064 6.176573 8.506112 1.081398 45 H 9.018621 2.730279 11.340674 2.164135 9.447488 46 H 7.359800 4.036574 8.847541 2.145799 7.026642 47 H 10.755825 5.070229 13.190920 3.407444 10.804933 48 H 9.430214 5.897186 11.140168 3.408207 8.785281 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136965 8.072387 7.515527 8.387991 33 H 5.723027 4.951046 6.824014 6.188723 7.029378 34 H 7.064757 6.497825 8.284467 7.805285 8.616590 35 H 6.221845 4.672645 7.160926 5.858496 7.009820 36 H 7.681638 6.353251 8.739085 7.592269 8.704852 37 H 6.510032 5.542069 7.605994 6.792100 7.733679 38 H 6.935845 5.266492 7.790170 6.342444 7.536075 39 H 8.799224 7.013710 9.684892 8.089061 9.373503 40 H 11.144208 10.235128 12.380579 11.565756 12.578999 41 H 11.211393 9.484422 12.144822 10.563651 11.854732 42 H 9.182225 8.519832 10.299997 9.712315 10.546057 43 H 2.919664 4.319347 4.254878 5.319401 5.297117 44 H 9.628490 8.158913 10.340834 8.982273 10.048145 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346616 3.260655 0.000000 34 H 9.978206 2.602794 1.779958 0.000000 35 H 8.251220 3.058823 4.252129 4.736965 0.000000 36 H 9.983265 2.498963 4.712840 4.525487 1.776459 37 H 9.042098 2.476303 4.854058 4.871676 1.774444 38 H 8.703405 4.031756 2.589332 3.459933 3.477964 39 H 10.522045 4.307740 4.524258 4.585403 3.528848 40 H 13.936289 4.492666 6.144200 4.648949 6.446949 41 H 12.999028 5.794683 6.597298 6.122061 5.549800 42 H 11.818889 4.889786 3.589308 2.545015 6.822216 43 H 6.631453 5.145563 4.654389 5.370175 5.918755 44 H 11.027801 6.955230 4.763434 5.186011 7.107038 45 H 4.580330 6.837415 5.915417 7.075679 6.690388 46 H 4.597039 5.568313 4.474417 5.998683 3.809681 47 H 2.673509 8.950708 7.707169 9.120127 8.182311 48 H 2.674384 8.044787 6.687198 8.335668 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978529 4.812852 0.000000 39 H 3.147073 4.691988 2.415591 0.000000 40 H 4.946898 6.145426 6.049637 4.949997 0.000000 41 H 4.506561 6.274901 4.770414 2.500500 4.298466 42 H 6.392498 7.163938 4.507649 5.346097 4.635647 43 H 6.816075 5.598826 6.649529 8.330686 9.346458 44 H 7.242021 8.324912 3.666387 4.653239 7.098186 45 H 7.995440 6.727338 7.455592 9.302909 11.180931 46 H 5.518133 4.924111 4.365763 5.997831 9.479416 47 H 9.726723 8.522542 8.817002 10.741550 13.283018 48 H 7.835565 7.201544 6.436687 8.065921 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217501 0.000000 43 H 10.472022 7.596067 0.000000 44 H 5.778460 4.165007 9.283871 0.000000 45 H 11.649221 9.215958 2.257409 10.094325 0.000000 46 H 8.466163 7.973222 4.789496 7.416672 4.295727 47 H 13.195567 11.109117 4.704660 11.264579 2.453955 48 H 10.508251 10.125116 6.341304 8.960168 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758299 0.0625711 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5467058854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002480 -0.000001934 2 9 0.000000459 -0.000001837 -0.000000285 3 9 0.000000002 0.000001156 0.000000442 4 8 -0.000000257 0.000001129 0.000000422 5 7 0.000000182 -0.000000785 0.000002092 6 7 0.000000362 -0.000000036 -0.000001237 7 7 -0.000000158 0.000000457 0.000002931 8 7 -0.000000031 -0.000000589 0.000004351 9 7 -0.000000120 0.000002054 -0.000000688 10 6 0.000000302 0.000000087 0.000000141 11 6 0.000000124 -0.000000228 -0.000001219 12 6 0.000000128 -0.000000985 0.000001171 13 6 0.000000144 0.000000445 0.000000032 14 6 -0.000000012 0.000000759 -0.000002288 15 6 0.000000047 -0.000001039 -0.000001095 16 6 -0.000000251 -0.000000847 0.000000349 17 6 -0.000000572 0.000001602 0.000000180 18 6 0.000000160 -0.000000963 -0.000001480 19 6 0.000000091 -0.000000355 -0.000000035 20 6 -0.000000538 0.000001777 0.000000762 21 6 0.000000034 -0.000001529 0.000003588 22 6 0.000000665 -0.000002244 -0.000001636 23 6 -0.000000190 0.000000936 -0.000000105 24 6 0.000000192 -0.000000320 -0.000001249 25 6 -0.000000099 -0.000000186 0.000004348 26 6 0.000000068 -0.000001114 -0.000001476 27 6 -0.000000176 0.000000916 -0.000000659 28 6 0.000000201 -0.000000499 -0.000001157 29 6 -0.000000344 0.000001562 -0.000000654 30 6 0.000000019 0.000000929 -0.000001057 31 6 -0.000000639 0.000001297 -0.000000551 32 1 0.000000183 -0.000001059 -0.000001598 33 1 0.000000139 -0.000001187 0.000001173 34 1 0.000000302 -0.000002086 0.000000880 35 1 -0.000000236 0.000001669 -0.000001935 36 1 -0.000000188 0.000001274 -0.000002209 37 1 -0.000000019 0.000000599 -0.000003219 38 1 -0.000000289 0.000001254 0.000001555 39 1 -0.000000424 0.000002321 0.000000736 40 1 0.000000214 -0.000001172 -0.000000228 41 1 -0.000000534 0.000002831 0.000000832 42 1 0.000000264 -0.000002437 0.000003091 43 1 0.000000643 -0.000003043 -0.000001824 44 1 -0.000000357 0.000000938 0.000004987 45 1 0.000000474 -0.000002054 -0.000001844 46 1 -0.000000213 0.000001505 -0.000000579 47 1 0.000000286 -0.000001002 -0.000001513 48 1 -0.000000463 0.000002580 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000079 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= 3.64D-12 DEPred=-1.01D-11 R=-3.59D-01 Trust test=-3.59D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00243 0.00284 0.00361 0.00547 Eigenvalues --- 0.00560 0.00980 0.01233 0.01497 0.01569 Eigenvalues --- 0.01823 0.01933 0.01966 0.02071 0.02081 Eigenvalues --- 0.02136 0.02145 0.02165 0.02175 0.02194 Eigenvalues --- 0.02198 0.02208 0.02211 0.02238 0.02246 Eigenvalues --- 0.02255 0.02270 0.02278 0.02309 0.02473 Eigenvalues --- 0.02519 0.02618 0.02894 0.03239 0.03887 Eigenvalues --- 0.04849 0.04954 0.05518 0.05618 0.05695 Eigenvalues --- 0.05800 0.05853 0.06513 0.06671 0.06788 Eigenvalues --- 0.07519 0.08130 0.08547 0.09350 0.12335 Eigenvalues --- 0.14399 0.14649 0.15783 0.15969 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16020 Eigenvalues --- 0.16053 0.16080 0.16140 0.16945 0.17441 Eigenvalues --- 0.17690 0.18895 0.20166 0.21992 0.22331 Eigenvalues --- 0.22750 0.23042 0.23423 0.23842 0.24217 Eigenvalues --- 0.24409 0.24726 0.24925 0.24974 0.25020 Eigenvalues --- 0.25105 0.25726 0.25880 0.26581 0.27370 Eigenvalues --- 0.28576 0.28774 0.29643 0.30454 0.31465 Eigenvalues --- 0.32616 0.33012 0.34057 0.34447 0.34489 Eigenvalues --- 0.34532 0.34643 0.34818 0.35118 0.35274 Eigenvalues --- 0.35402 0.35417 0.35460 0.35509 0.35552 Eigenvalues --- 0.35613 0.35644 0.35794 0.35973 0.36025 Eigenvalues --- 0.36448 0.41229 0.42057 0.42488 0.42753 Eigenvalues --- 0.43024 0.44782 0.45201 0.45818 0.46263 Eigenvalues --- 0.46749 0.47019 0.47589 0.47698 0.47790 Eigenvalues --- 0.48724 0.49007 0.49312 0.50388 0.52762 Eigenvalues --- 0.53569 0.54189 0.56259 0.57069 0.61438 Eigenvalues --- 0.64401 0.66688 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.66124693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.47671101D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 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2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 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0.00000 0.00000 0.00004 0.00004 0.93559 D67 -0.11187 0.00000 0.00000 0.00004 0.00004 -0.11183 D68 3.00269 0.00000 0.00000 0.00004 0.00004 3.00273 D69 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04981 0.00000 0.00000 0.00006 0.00006 -3.04975 D90 0.09233 0.00000 0.00000 0.00006 0.00006 0.09239 D91 0.09602 0.00000 0.00000 0.00006 0.00006 0.09608 D92 -3.04503 0.00000 0.00000 0.00006 0.00006 -3.04497 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00001 0.00001 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00001 -0.00001 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.234901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706933 2.571207 2 9 0 -3.564560 -1.105285 1.741185 3 9 0 -7.000146 -1.093519 -1.430051 4 8 0 -0.861770 0.275455 -1.258450 5 7 0 -2.122281 2.034149 0.721329 6 7 0 1.547167 -1.025375 0.236494 7 7 0 -1.818808 2.733210 -0.392224 8 7 0 -3.501119 3.733188 0.724208 9 7 0 8.640319 0.951481 -1.672304 10 6 0 -1.551564 -0.214013 -0.138227 11 6 0 -0.886401 -1.566815 0.263287 12 6 0 -1.423443 0.801869 1.019768 13 6 0 -3.028294 -0.454906 -0.473742 14 6 0 -0.802949 -2.518212 -0.931480 15 6 0 0.476643 -1.387773 0.874404 16 6 0 -3.962203 -0.885162 0.468921 17 6 0 -3.505779 -0.253438 -1.770218 18 6 0 2.647595 -0.971244 1.061112 19 6 0 -5.297950 -1.106786 0.179793 20 6 0 -4.837876 -0.462849 -2.111774 21 6 0 -3.127323 2.640824 1.370059 22 6 0 2.399823 -1.308876 2.368516 23 6 0 -5.713313 -0.886414 -1.124663 24 6 0 3.942186 -0.567592 0.494666 25 6 0 -2.675481 3.740224 -0.346861 26 6 0 5.121658 -0.596236 1.253064 27 6 0 4.007518 -0.140518 -0.839235 28 6 0 6.330165 -0.206336 0.701539 29 6 0 5.211316 0.251025 -1.402079 30 6 0 6.381956 0.221173 -0.632879 31 6 0 7.627007 0.623745 -1.206317 32 1 0 -1.531049 -2.011383 1.027999 33 1 0 -0.364651 1.030346 1.166938 34 1 0 -1.837349 0.404595 1.946582 35 1 0 -0.144509 -2.104997 -1.696912 36 1 0 -1.793004 -2.678392 -1.366016 37 1 0 -0.405654 -3.485409 -0.612975 38 1 0 -1.054400 1.230696 -1.320784 39 1 0 -2.797416 0.069814 -2.524671 40 1 0 -5.986400 -1.439254 0.947441 41 1 0 -5.196574 -0.303486 -3.122327 42 1 0 -3.541949 2.262203 2.294051 43 1 0 3.082640 -1.341147 3.205490 44 1 0 -2.695499 4.502725 -1.113421 45 1 0 5.102690 -0.932184 2.284576 46 1 0 3.095795 -0.119754 -1.425625 47 1 0 7.237136 -0.233102 1.295974 48 1 0 5.251741 0.581488 -2.434592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602972 4.267239 6.291518 0.000000 5 N 5.065175 3.602266 6.180963 2.932817 0.000000 6 N 2.560107 5.329187 8.708535 3.119294 4.802146 7 N 5.923265 4.725794 6.524355 2.776118 1.349364 8 N 7.145695 4.944602 6.338858 4.780482 2.188135 9 N 9.346869 12.839052 15.775451 9.535092 11.078592 10 C 3.854560 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361547 2.389613 3.834598 12 C 3.662788 2.956698 6.379164 2.404759 1.447742 13 C 5.009924 2.369911 4.134969 2.417234 2.905933 14 C 3.915648 4.094630 6.378368 2.813351 5.019602 15 C 1.747746 4.142756 7.829398 3.017738 4.299696 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249390 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250707 9.964927 4.387513 5.647970 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394563 4.108449 2.353275 4.133119 4.651443 21 C 5.946724 3.789755 6.065038 4.199614 1.341273 22 C 1.711199 6.000738 10.140755 5.128642 5.859904 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628509 11.122759 5.182869 6.602892 25 C 7.064457 5.350641 6.575796 4.015615 2.087523 26 C 4.701109 8.714802 12.425157 6.547439 7.725045 27 C 4.970868 8.057650 11.064626 4.904971 6.688720 28 C 6.075238 9.989722 13.528783 7.469780 8.744370 29 C 6.288258 9.419962 12.285291 6.074833 7.840283 30 C 6.762080 10.311588 13.470135 7.270890 8.800159 31 C 8.186764 11.701644 14.729313 8.496079 10.037613 32 H 2.769122 2.337695 6.065930 3.302333 4.099991 33 H 3.271477 3.889743 7.435385 2.588338 2.072547 34 H 3.395954 2.303298 6.348265 3.352709 2.058611 35 H 4.378560 4.951433 6.934988 2.524532 5.185750 36 H 4.785596 3.907401 5.443368 3.099028 5.164637 37 H 3.825285 4.602798 7.062300 3.843016 5.932343 38 H 5.198629 4.597104 6.384811 0.976462 2.440518 39 H 6.457125 4.490757 4.496051 2.322139 3.853691 40 H 6.932518 2.570384 2.607620 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753918 5.448807 42 H 5.850994 3.412646 6.090069 4.873478 2.130944 43 H 2.446808 6.810660 11.100097 6.172401 6.682431 44 H 7.999607 6.352466 7.067403 4.610142 3.128699 45 H 4.432394 8.685992 12.661088 7.041747 7.965117 46 H 4.899608 7.440449 10.142794 3.980761 6.039621 47 H 6.775535 10.845992 14.521423 8.507408 9.647245 48 H 7.111891 9.899974 12.406591 6.233136 8.151458 6 7 8 9 10 6 N 0.000000 7 N 5.084490 0.000000 8 N 6.954637 2.253119 0.000000 9 N 7.606857 10.686744 12.684466 0.000000 10 C 3.225036 2.970195 4.486084 10.372379 0.000000 11 C 2.493217 4.448516 5.927835 10.042247 1.560042 12 C 3.574474 2.424895 3.605097 10.418682 1.545763 13 C 4.665266 3.410804 4.381641 11.814017 1.533405 14 C 3.019234 5.375891 7.007241 10.087760 2.549315 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516053 4.292823 4.648325 12.914397 2.574928 17 C 5.491361 3.696593 4.702698 12.206109 2.546351 18 C 1.376179 5.981967 7.749314 6.861572 4.432240 19 C 6.845835 5.213176 5.191371 14.210632 3.864400 20 C 6.826388 4.720849 5.237980 13.559321 3.841439 21 C 6.047879 2.196904 1.322916 12.271399 3.592776 22 C 2.313636 6.461966 7.933932 7.770536 4.805824 23 C 7.388276 5.367058 5.445443 14.481178 4.329588 24 C 2.452006 6.698576 8.599545 5.392198 5.541376 25 C 6.393903 1.322884 1.352374 11.729502 4.116152 26 C 3.740930 7.871611 9.663120 4.830547 6.827421 27 C 2.827277 6.511852 8.592415 4.832112 5.603589 28 C 4.874850 8.731724 10.591247 3.508915 7.926343 29 C 4.211900 7.523542 9.620451 3.510231 6.895659 30 C 5.068025 8.580255 10.575968 2.591131 7.960829 31 C 6.462643 9.712673 11.714553 1.162479 9.278406 32 H 3.327777 4.960947 6.080589 10.932836 2.142672 33 H 2.957493 2.728609 4.163988 9.442298 2.158854 34 H 4.052674 3.300425 3.916869 11.098511 2.193348 35 H 2.786649 5.283345 7.156329 9.301391 2.825796 36 H 4.056753 5.498579 6.956655 11.050973 2.763860 37 H 3.253747 6.380984 7.967315 10.131031 3.498646 38 H 3.779302 1.924601 4.053503 9.705107 1.932045 39 H 5.262972 3.549462 4.946789 11.503288 2.706994 40 H 7.578349 6.047560 5.742875 15.050567 4.727332 41 H 7.568411 5.299461 5.827961 13.969149 4.711577 42 H 6.398501 3.226009 2.151714 12.878572 4.001157 43 H 3.357428 7.319025 8.674764 7.741887 5.824665 44 H 7.098055 2.102355 2.148974 11.892201 4.950476 45 H 4.104275 8.276926 9.910902 5.632043 7.117924 46 H 2.445616 5.775867 7.936386 5.652445 4.823300 47 H 5.841741 9.677765 11.461609 3.490392 8.904973 48 H 4.841548 7.667715 9.824652 3.492912 7.224339 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394963 3.822154 4.485576 17 C 3.566685 3.637832 1.396221 3.624634 4.913291 18 C 3.671561 4.440607 5.902381 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840669 5.823002 20 C 4.740655 4.802543 2.440861 4.679556 6.165781 21 C 4.893966 2.531337 3.604574 6.108637 5.428060 22 C 3.911239 4.570747 6.186449 4.755020 2.436641 23 C 5.068375 5.084473 2.796288 5.178007 6.524046 24 C 4.936318 5.562475 7.038330 5.324952 3.581464 25 C 5.633627 3.474077 4.211852 6.558672 6.141965 26 C 6.165911 6.696825 8.332079 6.600545 4.727164 27 C 5.215393 5.817158 7.052310 5.366800 4.118165 28 C 7.356752 7.825355 9.435243 7.674167 5.974060 29 C 6.577244 7.084405 8.321737 6.637885 5.503195 30 C 7.538503 7.999543 9.435846 7.695210 6.303438 31 C 8.912710 9.321900 10.734784 9.000644 7.713839 32 H 1.094529 2.815321 2.630510 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145809 2.576947 34 H 2.761203 1.090013 2.831087 4.230369 3.117163 35 H 2.163891 4.179221 3.540502 1.090952 2.740786 36 H 2.170751 4.235653 2.695549 1.093017 3.440418 37 H 2.163320 4.699201 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744239 39 H 3.755429 3.871273 2.129541 3.635111 4.939406 40 H 5.147264 5.084136 3.426236 5.618065 6.463661 41 H 5.624587 5.710979 3.426277 5.385978 7.023883 42 H 5.083042 2.871314 3.912442 6.384242 5.611310 43 H 4.945783 5.447447 7.187884 5.796362 3.496764 44 H 6.481318 4.457013 5.009795 7.273817 6.979391 45 H 6.352762 6.870014 8.599361 6.909058 4.857619 46 H 4.561173 5.220426 6.206679 4.604019 3.709173 47 H 8.296812 8.726573 10.419219 8.650217 6.871335 48 H 7.040636 7.519259 8.571933 6.966116 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811438 0.000000 19 C 1.384533 2.782557 7.995422 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287344 6.818516 4.491429 4.968091 22 C 6.653072 7.288292 1.372840 8.005439 8.554124 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910807 7.791057 1.469612 9.261208 9.159365 25 C 4.869841 4.320263 7.246755 5.536083 5.045462 26 C 9.122219 9.148246 2.509674 10.487173 10.513431 27 C 8.110624 7.571599 2.480084 9.410836 8.942273 28 C 10.317352 10.141873 3.778319 11.674591 11.519794 29 C 9.431066 8.739436 3.759510 10.714039 10.099481 30 C 10.461336 9.964240 4.270469 11.783212 11.337532 31 C 11.806482 11.181518 5.699102 13.113754 12.544873 32 H 2.737052 3.849668 4.306281 3.965765 4.815728 33 H 4.135067 4.487947 3.618175 5.466189 5.743633 34 H 2.891705 4.126895 4.774067 4.169121 5.121120 35 H 4.555614 3.838200 4.085088 5.574621 4.989634 36 H 3.359776 2.996228 5.340808 4.140546 3.838754 37 H 4.536610 4.625541 4.294872 5.497353 5.570176 38 H 4.016867 2.900673 4.922067 5.071811 4.220006 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662461 4.779963 7.091246 4.347840 5.340097 43 H 7.571430 8.327548 2.219110 8.913139 9.580150 44 H 5.756533 4.869191 7.952458 6.317576 5.499400 45 H 9.245058 9.539800 2.743334 10.612912 10.879477 46 H 7.347822 6.611913 2.666417 8.602706 7.970674 47 H 11.248751 11.171936 4.654449 12.614973 12.548762 48 H 9.771296 8.822282 4.627364 10.999148 10.148656 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035116 8.843288 0.000000 24 C 7.812695 2.537656 9.795536 0.000000 25 C 2.088218 7.656723 5.589202 7.940967 0.000000 26 C 8.862163 3.026627 11.096593 1.402549 9.064217 27 C 7.970120 3.773514 9.753583 1.402124 7.743712 28 C 9.899359 4.409307 12.200118 2.423994 9.888182 29 C 9.106524 4.955317 10.987185 2.424555 8.688473 30 C 10.014632 5.216014 12.155826 2.801069 9.721249 31 C 11.241082 6.621020 13.425773 4.229720 10.797794 32 H 4.930327 4.212156 4.836407 5.685532 6.023367 33 H 3.204256 3.815504 6.126466 4.642650 3.869750 34 H 2.645209 4.589950 5.111002 6.037899 4.133856 35 H 6.389546 4.861599 5.729222 4.885458 6.511149 36 H 6.128668 5.779455 4.317205 6.388271 6.558664 37 H 6.990754 4.636516 5.931934 5.352030 7.578437 38 H 3.677785 5.656149 5.121142 5.612091 3.142317 39 H 4.678445 7.270169 3.372959 7.412483 4.269618 40 H 4.999997 8.506773 2.161903 9.977054 6.282070 41 H 5.756065 9.426846 2.144175 9.832056 5.514591 42 H 1.081217 6.932735 5.129934 8.201085 3.147973 43 H 7.601878 1.080651 9.814571 2.947164 8.461412 44 H 3.133819 8.477081 6.176581 8.506052 1.081399 45 H 9.018639 2.730281 11.340676 2.164134 9.447529 46 H 7.359608 4.036569 8.847527 2.145799 7.026435 47 H 10.755786 5.070229 13.190922 3.407444 10.804915 48 H 9.430003 5.897182 11.140156 3.408206 8.785049 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805277 6.136972 8.072388 7.515533 8.387995 33 H 5.723004 4.950911 6.823968 6.188586 7.029282 34 H 7.064730 6.497723 8.284422 7.805177 8.616509 35 H 6.221836 4.672700 7.160928 5.858551 7.009848 36 H 7.681634 6.353295 8.739091 7.592317 8.704879 37 H 6.510038 5.542163 7.606019 6.792199 7.733743 38 H 6.935854 5.266416 7.790164 6.342362 7.536029 39 H 8.799241 7.013706 9.684907 8.089056 9.373508 40 H 11.144193 10.235103 12.380562 11.565730 12.578976 41 H 11.211408 9.484429 12.144839 10.563660 11.854744 42 H 9.182179 8.519684 10.299923 9.712150 10.545928 43 H 2.919666 4.319341 4.254877 5.319395 5.297113 44 H 9.628479 8.158758 10.340791 8.982093 10.048025 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346512 3.260660 0.000000 34 H 9.978117 2.602799 1.779958 0.000000 35 H 8.251253 3.058822 4.252114 4.736962 0.000000 36 H 9.983296 2.498966 4.712832 4.525492 1.776459 37 H 9.042170 2.476300 4.854052 4.871674 1.774445 38 H 8.703351 4.031755 2.589335 3.459932 3.477963 39 H 10.522047 4.307729 4.524262 4.585401 3.528867 40 H 13.936265 4.492658 6.144198 4.648945 6.446976 41 H 12.999041 5.794669 6.597301 6.122059 5.549830 42 H 11.818743 4.889800 3.589300 2.545015 6.822230 43 H 6.631448 5.145562 4.654406 5.370173 5.918742 44 H 11.027658 6.955230 4.763434 5.186011 7.107039 45 H 4.580330 6.837408 5.915442 7.075688 6.690354 46 H 4.597039 5.568322 4.474237 5.998552 3.809771 47 H 2.673509 8.950707 7.707147 9.120100 8.182301 48 H 2.674384 8.044797 6.687029 8.335537 6.072964 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978511 4.812849 0.000000 39 H 3.147056 4.691984 2.415594 0.000000 40 H 4.946930 6.145435 6.049637 4.949997 0.000000 41 H 4.506562 6.274903 4.770417 2.500501 4.298466 42 H 6.392526 7.163951 4.507653 5.346119 4.635676 43 H 6.816069 5.598815 6.649559 8.330703 9.346438 44 H 7.242012 8.324910 3.666385 4.653247 7.098190 45 H 7.995415 6.727304 7.455631 9.302931 11.180920 46 H 5.518200 4.924244 4.365641 5.997814 9.479388 47 H 9.726719 8.522548 8.817012 10.741569 13.283003 48 H 7.835631 7.201671 6.436572 8.065907 11.908710 41 42 43 44 45 41 H 0.000000 42 H 6.217532 0.000000 43 H 10.472029 7.596054 0.000000 44 H 5.778472 4.165007 9.283897 0.000000 45 H 11.649236 9.215963 2.257418 10.094374 0.000000 46 H 8.466164 7.973039 4.789488 7.416460 4.295726 47 H 13.195586 11.109067 4.704662 11.264568 2.453957 48 H 10.508257 10.124913 6.341297 8.959924 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480410654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3360 1639. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 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 0.000000590 -0.000002538 -0.000001599 2 9 0.000000332 -0.000001905 -0.000000246 3 9 -0.000000308 0.000001097 0.000000268 4 8 -0.000000218 0.000001156 0.000000548 5 7 -0.000000032 -0.000000792 0.000002669 6 7 -0.000000066 -0.000000271 -0.000001178 7 7 -0.000000225 0.000000267 0.000003235 8 7 -0.000000038 -0.000001033 0.000004494 9 7 -0.000000509 0.000001868 -0.000000527 10 6 -0.000000146 0.000000031 0.000000248 11 6 0.000000116 -0.000000367 -0.000001345 12 6 0.000000218 -0.000001165 0.000001132 13 6 -0.000000132 0.000000281 0.000000232 14 6 -0.000000112 0.000000916 -0.000002230 15 6 0.000000338 -0.000000739 -0.000001485 16 6 0.000000224 -0.000000503 -0.000000311 17 6 -0.000000232 0.000001572 0.000000609 18 6 0.000000258 -0.000000961 -0.000001336 19 6 -0.000000000 -0.000000424 -0.000000065 20 6 -0.000000323 0.000001897 0.000000468 21 6 0.000000209 -0.000001454 0.000003085 22 6 0.000000395 -0.000002251 -0.000001641 23 6 -0.000000136 0.000000835 0.000000528 24 6 0.000000089 -0.000000369 -0.000001167 25 6 -0.000000173 0.000000371 0.000004141 26 6 0.000000334 -0.000000992 -0.000001458 27 6 -0.000000138 0.000000953 -0.000000885 28 6 0.000000055 -0.000000467 -0.000001279 29 6 -0.000000286 0.000001524 -0.000000664 30 6 -0.000000178 0.000000817 -0.000000829 31 6 0.000000023 0.000001563 -0.000000858 32 1 0.000000344 -0.000001107 -0.000001579 33 1 0.000000206 -0.000001175 0.000001170 34 1 0.000000370 -0.000001936 0.000000775 35 1 -0.000000246 0.000001614 -0.000001949 36 1 -0.000000136 0.000001240 -0.000002198 37 1 0.000000033 0.000000546 -0.000003276 38 1 -0.000000312 0.000001276 0.000001443 39 1 -0.000000483 0.000002373 0.000000655 40 1 0.000000267 -0.000001180 -0.000000184 41 1 -0.000000585 0.000002855 0.000000710 42 1 0.000000396 -0.000002354 0.000002864 43 1 0.000000653 -0.000003052 -0.000001790 44 1 -0.000000411 0.000001016 0.000005007 45 1 0.000000475 -0.000002052 -0.000001734 46 1 -0.000000265 0.000001481 -0.000000644 47 1 0.000000246 -0.000001009 -0.000001467 48 1 -0.000000479 0.000002547 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001363 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 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= 3.64D-12 DEPred=-3.23D-11 R=-1.12D-01 Trust test=-1.12D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00084 0.00164 0.00291 0.00365 0.00567 Eigenvalues --- 0.00590 0.00983 0.01257 0.01511 0.01567 Eigenvalues --- 0.01822 0.01932 0.01979 0.02071 0.02081 Eigenvalues --- 0.02136 0.02146 0.02166 0.02177 0.02195 Eigenvalues --- 0.02197 0.02209 0.02211 0.02240 0.02251 Eigenvalues --- 0.02255 0.02273 0.02280 0.02308 0.02480 Eigenvalues --- 0.02520 0.02617 0.02896 0.03220 0.03900 Eigenvalues --- 0.04919 0.04987 0.05533 0.05624 0.05696 Eigenvalues --- 0.05811 0.05861 0.06540 0.06671 0.06809 Eigenvalues --- 0.07550 0.08178 0.08558 0.09366 0.12551 Eigenvalues --- 0.14627 0.15089 0.15762 0.15969 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16019 Eigenvalues --- 0.16062 0.16077 0.16163 0.16953 0.17408 Eigenvalues --- 0.17788 0.18938 0.20183 0.21993 0.22339 Eigenvalues --- 0.22778 0.23147 0.23428 0.24006 0.24290 Eigenvalues --- 0.24425 0.24721 0.24947 0.24999 0.25040 Eigenvalues --- 0.25137 0.25744 0.25882 0.26611 0.27389 Eigenvalues --- 0.28652 0.28778 0.29639 0.30642 0.31489 Eigenvalues --- 0.32625 0.33086 0.34095 0.34452 0.34499 Eigenvalues --- 0.34546 0.34646 0.34820 0.35120 0.35366 Eigenvalues --- 0.35412 0.35420 0.35470 0.35525 0.35555 Eigenvalues --- 0.35613 0.35645 0.35807 0.35962 0.36042 Eigenvalues --- 0.36437 0.41287 0.42053 0.42532 0.42839 Eigenvalues --- 0.43072 0.44919 0.45352 0.45819 0.46381 Eigenvalues --- 0.46766 0.47089 0.47606 0.47703 0.47846 Eigenvalues --- 0.48781 0.49111 0.49309 0.50399 0.52965 Eigenvalues --- 0.53756 0.54352 0.56528 0.57095 0.61432 Eigenvalues --- 0.64451 0.66622 1.26886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.36243700D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43019 0.56981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 -0.00000 0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 -0.00000 0.00000 1.92739 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.782611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571205 2 9 0 -3.564563 -1.105304 1.741176 3 9 0 -7.000140 -1.093521 -1.430071 4 8 0 -0.861770 0.275475 -1.258438 5 7 0 -2.122296 2.034147 0.721350 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818822 2.733220 -0.392195 8 7 0 -3.501144 3.733177 0.724238 9 7 0 8.640333 0.951437 -1.672321 10 6 0 -1.551565 -0.214005 -0.138222 11 6 0 -0.886398 -1.566808 0.263282 12 6 0 -1.423452 0.801867 1.019782 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802943 -2.518196 -0.931492 15 6 0 0.476646 -1.387765 0.874400 16 6 0 -3.962203 -0.885170 0.468913 17 6 0 -3.505775 -0.253422 -1.770219 18 6 0 2.647598 -0.971236 1.061110 19 6 0 -5.297948 -1.106797 0.179779 20 6 0 -4.837870 -0.462835 -2.111781 21 6 0 -3.127344 2.640810 1.370081 22 6 0 2.399824 -1.308862 2.368514 23 6 0 -5.713309 -0.886414 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675501 3.740228 -0.346827 26 6 0 5.121652 -0.596178 1.253079 27 6 0 4.007536 -0.140585 -0.839260 28 6 0 6.330162 -0.206290 0.701550 29 6 0 5.211336 0.250946 -1.402107 30 6 0 6.381965 0.221151 -0.632890 31 6 0 7.627019 0.623710 -1.206331 32 1 0 -1.531043 -2.011384 1.027991 33 1 0 -0.364662 1.030349 1.166956 34 1 0 -1.837359 0.404585 1.946591 35 1 0 -0.144507 -2.104972 -1.696923 36 1 0 -1.792998 -2.678378 -1.366028 37 1 0 -0.405642 -3.485393 -0.612995 38 1 0 -1.054404 1.230716 -1.320766 39 1 0 -2.797412 0.069840 -2.524667 40 1 0 -5.986399 -1.439276 0.947422 41 1 0 -5.196567 -0.303464 -3.122333 42 1 0 -3.541972 2.262179 2.294068 43 1 0 3.082639 -1.341134 3.205489 44 1 0 -2.695520 4.502736 -1.113380 45 1 0 5.102675 -0.932068 2.284609 46 1 0 3.095821 -0.119864 -1.425664 47 1 0 7.237124 -0.233010 1.296000 48 1 0 5.251771 0.581356 -2.434636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065161 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119297 4.802159 7 N 5.923251 4.725796 6.524354 2.776119 1.349364 8 N 7.145681 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839067 15.775454 9.535103 11.078632 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662775 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417233 2.905932 14 C 3.915654 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133118 4.651440 21 C 5.946711 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140756 5.128635 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182871 6.602910 25 C 7.064443 5.350642 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547430 7.725033 27 C 4.970869 8.057668 11.064632 4.904993 6.688782 28 C 6.075239 9.989726 13.528782 7.469775 8.744369 29 C 6.288260 9.419981 12.285297 6.074854 7.840346 30 C 6.762081 10.311600 13.470138 7.270898 8.800192 31 C 8.186765 11.701658 14.729315 8.496089 10.037650 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271461 3.889745 7.435385 2.588337 2.072547 34 H 3.395943 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951429 6.934981 2.524532 5.185750 36 H 4.785601 3.907393 5.443364 3.099033 5.164637 37 H 3.825296 4.602796 7.062300 3.843017 5.932343 38 H 5.198618 4.597105 6.384811 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850983 3.412644 6.090062 4.873477 2.130944 43 H 2.446807 6.810663 11.100098 6.172393 6.682426 44 H 7.999593 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685986 12.661085 7.041730 7.965075 46 H 4.899610 7.440476 10.142803 3.980802 6.039716 47 H 6.775535 10.845991 14.521420 8.507397 9.647226 48 H 7.111892 9.899999 12.406599 6.233169 8.151547 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686786 12.684520 0.000000 10 C 3.225042 2.970196 4.486083 10.372391 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418712 1.545763 13 C 4.665270 3.410805 4.381638 11.814026 1.533405 14 C 3.019229 5.375893 7.007239 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914408 2.574927 17 C 5.491362 3.696592 4.702692 12.206114 2.546351 18 C 1.376179 5.981973 7.749324 6.861572 4.432242 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826388 4.720847 5.237973 13.559323 3.841438 21 C 6.047893 2.196904 1.322916 12.271447 3.592774 22 C 2.313636 6.461958 7.933929 7.770538 4.805821 23 C 7.388278 5.367058 5.445437 14.481182 4.329588 24 C 2.452006 6.698592 8.599567 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729552 4.116152 26 C 3.740932 7.871594 9.663106 4.830547 6.827416 27 C 2.827274 6.511918 8.592487 4.832112 5.603611 28 C 4.874851 8.731719 10.591246 3.508915 7.926342 29 C 4.211899 7.523611 9.620529 3.510231 6.895681 30 C 5.068025 8.580287 10.576009 2.591131 7.960839 31 C 6.462643 9.712711 11.714602 1.162478 9.278418 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957509 2.728608 4.163989 9.442333 2.158854 34 H 4.052686 3.300425 3.916868 11.098540 2.193349 35 H 2.786646 5.283346 7.156327 9.301379 2.825795 36 H 4.056750 5.498582 6.956653 11.050962 2.763861 37 H 3.253737 6.380985 7.967313 10.131006 3.498647 38 H 3.779309 1.924602 4.053503 9.705128 1.932045 39 H 5.262972 3.549460 4.946783 11.503291 2.706995 40 H 7.578352 6.047561 5.742872 15.050576 4.727331 41 H 7.568411 5.299459 5.827953 13.969148 4.711577 42 H 6.398515 3.226009 2.151714 12.878619 4.001155 43 H 3.357428 7.319017 8.674759 7.741890 5.824661 44 H 7.098067 2.102355 2.148974 11.892254 4.950476 45 H 4.104279 8.276880 9.910852 5.632042 7.117910 46 H 2.445612 5.775972 7.936495 5.652445 4.823336 47 H 5.841743 9.677741 11.461586 3.490392 8.904966 48 H 4.841545 7.667814 9.824764 3.492912 7.224369 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562490 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696817 8.332076 6.600556 4.727166 27 C 5.215391 5.817206 7.052325 5.366773 4.118164 28 C 7.356753 7.825355 9.435242 7.674172 5.974061 29 C 6.577241 7.084453 8.321752 6.637859 5.503194 30 C 7.538503 7.999569 9.435854 7.695199 6.303438 31 C 8.912710 9.321928 10.734792 9.000632 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384239 5.611314 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869983 8.599351 6.909084 4.857623 46 H 4.561168 5.220500 6.206704 4.603973 3.709170 47 H 8.296814 8.726560 10.419214 8.650230 6.871337 48 H 7.040632 7.519324 8.571954 6.966078 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818527 4.491425 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246763 5.536081 5.045458 26 C 9.122218 9.148242 2.509674 10.487172 10.513427 27 C 8.110639 7.571609 2.480084 9.410847 8.942280 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431081 8.739446 3.759510 10.714050 10.099488 30 C 10.461345 9.964244 4.270470 11.783219 11.337533 31 C 11.806491 11.181522 5.699102 13.113761 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126895 4.774076 4.169122 5.121120 35 H 4.555608 3.838194 4.085089 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220005 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662457 4.779957 7.091258 4.347835 5.340090 43 H 7.571431 8.327545 2.219110 8.913141 9.580148 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245052 9.539791 2.743335 10.612908 10.879470 46 H 7.347845 6.611931 2.666417 8.602723 7.970686 47 H 11.248748 11.171929 4.654449 12.614971 12.548756 48 H 9.771316 8.822297 4.627364 10.999164 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812715 2.537656 9.795538 0.000000 25 C 2.088218 7.656716 5.589199 7.940986 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064200 27 C 7.970186 3.773516 9.753592 1.402124 7.743784 28 C 9.899360 4.409307 12.200117 2.423994 9.888177 29 C 9.106594 4.955319 10.987193 2.424555 8.688550 30 C 10.014670 5.216015 12.155830 2.801069 9.721287 31 C 11.241126 6.621021 13.425777 4.229721 10.797840 32 H 4.930325 4.212156 4.836411 5.685531 6.023367 33 H 3.204256 3.815499 6.126466 4.642668 3.869750 34 H 2.645209 4.589949 5.111002 6.037915 4.133856 35 H 6.389544 4.861603 5.729215 4.885455 6.511149 36 H 6.128665 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636520 5.931934 5.352019 7.578437 38 H 3.677785 5.656141 5.121141 5.612098 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282069 41 H 5.756059 9.426843 2.144175 9.832055 5.514585 42 H 1.081217 6.932734 5.129927 8.201107 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461405 44 H 3.133818 8.477074 6.176578 8.506070 1.081399 45 H 9.018594 2.730279 11.340671 2.164135 9.447478 46 H 7.359707 4.036572 8.847539 2.145799 7.026546 47 H 10.755767 5.070229 13.190918 3.407444 10.804889 48 H 9.430101 5.897185 11.140167 3.408207 8.785161 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136968 8.072389 7.515529 8.387993 33 H 5.722993 4.950970 6.823968 6.188643 7.029312 34 H 7.064724 6.497767 8.284424 7.805221 8.616534 35 H 6.221849 4.672672 7.160935 5.858525 7.009839 36 H 7.681644 6.353272 8.739097 7.592294 8.704871 37 H 6.510052 5.542118 7.606023 6.792154 7.733723 38 H 6.935841 5.266456 7.790158 6.342402 7.536046 39 H 8.799234 7.013715 9.684902 8.089065 9.373509 40 H 11.144193 10.235115 12.380564 11.565742 12.578984 41 H 11.211403 9.484433 12.144834 10.563663 11.854744 42 H 9.182170 8.519747 10.299926 9.712217 10.545966 43 H 2.919664 4.319345 4.254877 5.319400 5.297116 44 H 9.628460 8.158832 10.340785 8.982174 10.048064 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346545 3.260659 0.000000 34 H 9.978145 2.602798 1.779958 0.000000 35 H 8.251242 3.058822 4.252118 4.736963 0.000000 36 H 9.983286 2.498965 4.712834 4.525491 1.776459 37 H 9.042146 2.476301 4.854053 4.871675 1.774444 38 H 8.703370 4.031755 2.589334 3.459932 3.477963 39 H 10.522050 4.307732 4.524261 4.585401 3.528863 40 H 13.936273 4.492660 6.144198 4.648945 6.446969 41 H 12.999041 5.794673 6.597300 6.122059 5.549823 42 H 11.818787 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654399 5.370172 5.918747 44 H 11.027706 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837414 5.915404 7.075661 6.690383 46 H 4.597039 5.568315 4.474328 5.998618 3.809719 47 H 2.673509 8.950709 7.707131 9.120090 8.182316 48 H 2.674384 8.044791 6.687106 8.335597 6.072923 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415593 0.000000 40 H 4.946922 6.145433 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770416 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598819 6.649551 8.330699 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098189 45 H 7.995440 6.727343 7.455601 9.302921 11.180917 46 H 5.518161 4.924171 4.365711 5.997832 9.479404 47 H 9.726732 8.522566 8.816995 10.741561 13.283002 48 H 7.835596 7.201607 6.436631 8.065922 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283888 0.000000 45 H 11.649230 9.215923 2.257410 10.094319 0.000000 46 H 8.466173 7.973131 4.789494 7.416575 4.295727 47 H 13.195579 11.109051 4.704660 11.264539 2.453956 48 H 10.508263 10.125005 6.341303 8.960043 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475310121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2305 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2360 1746. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000537 -0.000002508 -0.000001741 2 9 0.000000341 -0.000001858 -0.000000399 3 9 -0.000000245 0.000001109 0.000000316 4 8 -0.000000226 0.000001177 0.000000515 5 7 0.000000216 -0.000000855 0.000002355 6 7 0.000000055 -0.000000196 -0.000001199 7 7 -0.000000269 0.000000308 0.000003225 8 7 -0.000000009 -0.000000746 0.000004309 9 7 -0.000000325 0.000001965 -0.000000602 10 6 0.000000001 0.000000075 0.000000173 11 6 0.000000162 -0.000000359 -0.000001252 12 6 0.000000146 -0.000001057 0.000001152 13 6 -0.000000082 0.000000318 0.000000199 14 6 -0.000000091 0.000000857 -0.000002236 15 6 0.000000183 -0.000000839 -0.000001343 16 6 0.000000149 -0.000000639 0.000000071 17 6 -0.000000359 0.000001579 0.000000445 18 6 0.000000263 -0.000000968 -0.000001333 19 6 0.000000087 -0.000000399 0.000000007 20 6 -0.000000366 0.000001868 0.000000538 21 6 0.000000137 -0.000001490 0.000003240 22 6 0.000000496 -0.000002237 -0.000001673 23 6 -0.000000169 0.000000884 0.000000248 24 6 0.000000086 -0.000000356 -0.000001211 25 6 -0.000000212 0.000000164 0.000004286 26 6 0.000000289 -0.000001052 -0.000001454 27 6 -0.000000123 0.000000976 -0.000000831 28 6 0.000000140 -0.000000468 -0.000001328 29 6 -0.000000262 0.000001561 -0.000000614 30 6 -0.000000096 0.000000857 -0.000000905 31 6 -0.000000349 0.000001412 -0.000000685 32 1 0.000000283 -0.000001079 -0.000001605 33 1 0.000000182 -0.000001184 0.000001166 34 1 0.000000340 -0.000001990 0.000000821 35 1 -0.000000232 0.000001638 -0.000001962 36 1 -0.000000154 0.000001252 -0.000002204 37 1 0.000000015 0.000000567 -0.000003258 38 1 -0.000000306 0.000001237 0.000001479 39 1 -0.000000462 0.000002349 0.000000683 40 1 0.000000229 -0.000001179 -0.000000189 41 1 -0.000000567 0.000002841 0.000000759 42 1 0.000000330 -0.000002409 0.000003007 43 1 0.000000653 -0.000003055 -0.000001799 44 1 -0.000000389 0.000000959 0.000005029 45 1 0.000000471 -0.000002079 -0.000001771 46 1 -0.000000256 0.000001505 -0.000000617 47 1 0.000000242 -0.000001028 -0.000001489 48 1 -0.000000486 0.000002571 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005029 RMS 0.000001363 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 0.000000022 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= 1.23D-11 DEPred=-3.78D-11 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00096 0.00238 0.00290 0.00361 0.00540 Eigenvalues --- 0.00558 0.00979 0.01235 0.01488 0.01571 Eigenvalues --- 0.01823 0.01920 0.01957 0.02071 0.02081 Eigenvalues --- 0.02136 0.02145 0.02159 0.02175 0.02194 Eigenvalues --- 0.02197 0.02208 0.02212 0.02238 0.02246 Eigenvalues --- 0.02257 0.02270 0.02278 0.02308 0.02470 Eigenvalues --- 0.02518 0.02616 0.02895 0.03248 0.03870 Eigenvalues --- 0.04811 0.04950 0.05514 0.05617 0.05696 Eigenvalues --- 0.05806 0.05850 0.06482 0.06671 0.06791 Eigenvalues --- 0.07450 0.08070 0.08538 0.09338 0.12232 Eigenvalues --- 0.14083 0.14661 0.15771 0.15970 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16019 Eigenvalues --- 0.16049 0.16078 0.16129 0.16916 0.17416 Eigenvalues --- 0.17707 0.18867 0.20073 0.21992 0.22350 Eigenvalues --- 0.22750 0.23070 0.23424 0.23823 0.24232 Eigenvalues --- 0.24425 0.24723 0.24942 0.24997 0.25019 Eigenvalues --- 0.25125 0.25728 0.25880 0.26621 0.27399 Eigenvalues --- 0.28577 0.28738 0.29636 0.30448 0.31404 Eigenvalues --- 0.32561 0.32993 0.34147 0.34442 0.34487 Eigenvalues --- 0.34548 0.34662 0.34818 0.35084 0.35202 Eigenvalues --- 0.35400 0.35418 0.35457 0.35510 0.35552 Eigenvalues --- 0.35612 0.35643 0.35798 0.35966 0.36025 Eigenvalues --- 0.36511 0.41208 0.42058 0.42463 0.42697 Eigenvalues --- 0.42988 0.44815 0.45163 0.45835 0.46299 Eigenvalues --- 0.46759 0.47048 0.47591 0.47701 0.47767 Eigenvalues --- 0.48751 0.49060 0.49358 0.50416 0.52766 Eigenvalues --- 0.53599 0.54243 0.56204 0.57070 0.61348 Eigenvalues --- 0.64376 0.66757 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.24181045D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74788 0.25212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 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0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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 0.000009 0.000004 NO Predicted change in Energy=-2.864732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706914 2.571208 2 9 0 -3.564564 -1.105302 1.741177 3 9 0 -7.000139 -1.093524 -1.430072 4 8 0 -0.861769 0.275474 -1.258437 5 7 0 -2.122296 2.034148 0.721348 6 7 0 1.547171 -1.025371 0.236492 7 7 0 -1.818821 2.733220 -0.392197 8 7 0 -3.501146 3.733177 0.724231 9 7 0 8.640332 0.951438 -1.672322 10 6 0 -1.551565 -0.214005 -0.138221 11 6 0 -0.886398 -1.566808 0.263286 12 6 0 -1.423453 0.801869 1.019782 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802943 -2.518198 -0.931487 15 6 0 0.476646 -1.387764 0.874403 16 6 0 -3.962204 -0.885170 0.468913 17 6 0 -3.505774 -0.253424 -1.770219 18 6 0 2.647599 -0.971235 1.061111 19 6 0 -5.297948 -1.106797 0.179778 20 6 0 -4.837869 -0.462838 -2.111782 21 6 0 -3.127347 2.640811 1.370076 22 6 0 2.399825 -1.308859 2.368516 23 6 0 -5.713308 -0.886416 -1.124677 24 6 0 3.942191 -0.567592 0.494662 25 6 0 -2.675501 3.740228 -0.346832 26 6 0 5.121656 -0.596194 1.253074 27 6 0 4.007533 -0.140570 -0.839255 28 6 0 6.330165 -0.206305 0.701545 29 6 0 5.211332 0.250962 -1.402103 30 6 0 6.381965 0.221151 -0.632890 31 6 0 7.627018 0.623711 -1.206332 32 1 0 -1.531043 -2.011382 1.027995 33 1 0 -0.364663 1.030351 1.166957 34 1 0 -1.837361 0.404587 1.946591 35 1 0 -0.144507 -2.104974 -1.696919 36 1 0 -1.792998 -2.678380 -1.366022 37 1 0 -0.405641 -3.485394 -0.612989 38 1 0 -1.054403 1.230715 -1.320766 39 1 0 -2.797410 0.069837 -2.524667 40 1 0 -5.986399 -1.439275 0.947421 41 1 0 -5.196564 -0.303468 -3.122334 42 1 0 -3.541976 2.262180 2.294063 43 1 0 3.082641 -1.341130 3.205491 44 1 0 -2.695520 4.502735 -1.113386 45 1 0 5.102681 -0.932097 2.284600 46 1 0 3.095815 -0.119837 -1.425655 47 1 0 7.237129 -0.233038 1.295991 48 1 0 5.251765 0.581384 -2.434628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065162 3.602268 6.180962 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119296 4.802159 7 N 5.923251 4.725797 6.524355 2.776119 1.349364 8 N 7.145683 4.944601 6.338850 4.780481 2.188135 9 N 9.346870 12.839067 15.775452 9.535101 11.078632 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250715 9.964928 4.387511 5.647979 19 C 6.529321 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353275 4.133119 4.651440 21 C 5.946713 3.789754 6.065031 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128635 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628519 11.122760 5.182870 6.602911 25 C 7.064444 5.350642 6.575793 4.015615 2.087523 26 C 4.701109 8.714807 12.425157 6.547432 7.725042 27 C 4.970869 8.057667 11.064630 4.904988 6.688773 28 C 6.075239 9.989729 13.528782 7.469776 8.744376 29 C 6.288260 9.419980 12.285294 6.074850 7.840338 30 C 6.762081 10.311601 13.470137 7.270897 8.800192 31 C 8.186765 11.701659 14.729314 8.496087 10.037650 32 H 2.769123 2.337695 6.065935 3.302334 4.099991 33 H 3.271461 3.889745 7.435385 2.588338 2.072547 34 H 3.395945 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951428 6.934979 2.524533 5.185750 36 H 4.785601 3.907392 5.443363 3.099034 5.164637 37 H 3.825296 4.602796 7.062299 3.843017 5.932344 38 H 5.198618 4.597105 6.384811 0.976462 2.440518 39 H 6.457121 4.490757 4.496051 2.322139 3.853688 40 H 6.932521 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850985 3.412642 6.090059 4.873476 2.130944 43 H 2.446808 6.810666 11.100099 6.172393 6.682428 44 H 7.999593 6.352467 7.067400 4.610143 3.128699 45 H 4.432394 8.685992 12.661086 7.041733 7.965091 46 H 4.899610 7.440472 10.142800 3.980792 6.039699 47 H 6.775534 10.845996 14.521421 8.507399 9.647238 48 H 7.111892 9.899996 12.406596 6.233162 8.151533 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686784 12.684520 0.000000 10 C 3.225041 2.970196 4.486083 10.372391 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574487 2.424895 3.605098 10.418712 1.545763 13 C 4.665269 3.410805 4.381637 11.814025 1.533405 14 C 3.019229 5.375893 7.007238 10.087747 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292825 4.648321 12.914407 2.574927 17 C 5.491361 3.696593 4.702690 12.206112 2.546351 18 C 1.376179 5.981973 7.749326 6.861572 4.432243 19 C 6.845839 5.213177 5.191366 14.210639 3.864400 20 C 6.826387 4.720848 5.237971 13.559321 3.841438 21 C 6.047894 2.196903 1.322916 12.271448 3.592774 22 C 2.313636 6.461959 7.933932 7.770537 4.805821 23 C 7.388277 5.367059 5.445435 14.481181 4.329588 24 C 2.452006 6.698592 8.599569 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729550 4.116152 26 C 3.740932 7.871603 9.663118 4.830547 6.827419 27 C 2.827275 6.511907 8.592478 4.832112 5.603607 28 C 4.874851 8.731726 10.591256 3.508915 7.926344 29 C 4.211899 7.523601 9.620520 3.510231 6.895678 30 C 5.068025 8.580286 10.576010 2.591131 7.960839 31 C 6.462643 9.712709 11.714602 1.162478 9.278417 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957510 2.728608 4.163989 9.442333 2.158854 34 H 4.052688 3.300425 3.916869 11.098541 2.193349 35 H 2.786646 5.283347 7.156327 9.301379 2.825795 36 H 4.056750 5.498583 6.956651 11.050962 2.763861 37 H 3.253737 6.380986 7.967313 10.131006 3.498647 38 H 3.779308 1.924603 4.053502 9.705127 1.932045 39 H 5.262971 3.549461 4.946781 11.503289 2.706995 40 H 7.578352 6.047562 5.742870 15.050576 4.727331 41 H 7.568410 5.299460 5.827951 13.969146 4.711577 42 H 6.398516 3.226009 2.151714 12.878621 4.001154 43 H 3.357428 7.319017 8.674762 7.741889 5.824662 44 H 7.098067 2.102355 2.148974 11.892252 4.950476 45 H 4.104278 8.276895 9.910872 5.632043 7.117915 46 H 2.445613 5.775952 7.936475 5.652445 4.823329 47 H 5.841742 9.677753 11.461603 3.490392 8.904969 48 H 4.841546 7.667797 9.824747 3.492912 7.224364 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440616 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562491 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696824 8.332078 6.600551 4.727165 27 C 5.215391 5.817200 7.052322 5.366778 4.118164 28 C 7.356752 7.825361 9.435244 7.674169 5.974061 29 C 6.577242 7.084448 8.321749 6.637863 5.503195 30 C 7.538502 7.999569 9.435853 7.695199 6.303438 31 C 8.912710 9.321929 10.734791 9.000632 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912436 6.384237 5.611314 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869995 8.599355 6.909076 4.857622 46 H 4.561169 5.220488 6.206698 4.603982 3.709171 47 H 8.296813 8.726569 10.419216 8.650224 6.871336 48 H 7.040633 7.519315 8.571950 6.966085 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287337 6.818529 4.491423 4.968084 22 C 6.653075 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791057 1.469612 9.261213 9.159365 25 C 4.869840 4.320260 7.246764 5.536081 5.045458 26 C 9.122221 9.148242 2.509674 10.487174 10.513428 27 C 8.110637 7.571606 2.480084 9.410845 8.942277 28 C 10.317355 10.141870 3.778319 11.674593 11.519791 29 C 9.431079 8.739443 3.759510 10.714048 10.099485 30 C 10.461345 9.964242 4.270470 11.783219 11.337532 31 C 11.806491 11.181521 5.699102 13.113761 12.544873 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618186 5.466190 5.743633 34 H 2.891706 4.126895 4.774079 4.169122 5.121120 35 H 4.555607 3.838193 4.085088 5.574613 4.989626 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625541 4.294866 5.497351 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779955 7.091261 4.347832 5.340087 43 H 7.571433 8.327545 2.219110 8.913143 9.580149 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245056 9.539793 2.743335 10.612911 10.879472 46 H 7.347840 6.611925 2.666417 8.602719 7.970681 47 H 11.248751 11.171931 4.654449 12.614973 12.548757 48 H 9.771313 8.822292 4.627364 10.999161 10.148662 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035108 8.843290 0.000000 24 C 7.812718 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940986 0.000000 26 C 8.862163 3.026626 11.096592 1.402549 9.064210 27 C 7.970178 3.773516 9.753589 1.402124 7.743773 28 C 9.899370 4.409307 12.200117 2.423994 9.888186 29 C 9.106587 4.955319 10.987190 2.424555 8.688539 30 C 10.014671 5.216015 12.155829 2.801069 9.721287 31 C 11.241127 6.621021 13.425775 4.229721 10.797839 32 H 4.930325 4.212156 4.836412 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642670 3.869750 34 H 2.645209 4.589952 5.111002 6.037917 4.133856 35 H 6.389544 4.861603 5.729213 4.885455 6.511148 36 H 6.128663 5.779457 4.317200 6.388267 6.558665 37 H 6.990752 4.636519 5.931933 5.352018 7.578437 38 H 3.677784 5.656141 5.121141 5.612097 3.142317 39 H 4.678438 7.270165 3.372959 7.412481 4.269613 40 H 4.999992 8.506778 2.161903 9.977060 6.282069 41 H 5.756057 9.426844 2.144175 9.832053 5.514585 42 H 1.081217 6.932739 5.129925 8.201110 3.147972 43 H 7.601878 1.080651 9.814572 2.947165 8.461406 44 H 3.133818 8.477075 6.176578 8.506070 1.081398 45 H 9.018614 2.730279 11.340673 2.164135 9.447496 46 H 7.359690 4.036572 8.847535 2.145799 7.026525 47 H 10.755783 5.070229 13.190919 3.407444 10.804904 48 H 9.430087 5.897184 11.140163 3.408207 8.785143 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136968 8.072388 7.515530 8.387993 33 H 5.723002 4.950963 6.823975 6.188637 7.029313 34 H 7.064732 6.497762 8.284431 7.805218 8.616536 35 H 6.221844 4.672677 7.160932 5.858529 7.009840 36 H 7.681640 6.353276 8.739093 7.592297 8.704871 37 H 6.510044 5.542125 7.606017 6.792161 7.733723 38 H 6.935846 5.266448 7.790161 6.342395 7.536044 39 H 8.799234 7.013711 9.684901 8.089061 9.373507 40 H 11.144196 10.235113 12.380566 11.565741 12.578984 41 H 11.211403 9.484429 12.144833 10.563660 11.854742 42 H 9.182182 8.519740 10.299937 9.712211 10.545969 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628470 8.158820 10.340794 8.982162 10.048063 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346545 3.260658 0.000000 34 H 9.978146 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252119 4.736963 0.000000 36 H 9.983286 2.498965 4.712835 4.525491 1.776459 37 H 9.042147 2.476301 4.854054 4.871675 1.774444 38 H 8.703369 4.031756 2.589335 3.459932 3.477963 39 H 10.522048 4.307733 4.524261 4.585401 3.528862 40 H 13.936273 4.492661 6.144199 4.648945 6.446968 41 H 12.999038 5.794674 6.597300 6.122059 5.549822 42 H 11.818789 4.889797 3.589302 2.545015 6.822226 43 H 6.631451 5.145562 4.654400 5.370174 5.918746 44 H 11.027704 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837412 5.915419 7.075674 6.690375 46 H 4.597039 5.568317 4.474313 5.998607 3.809730 47 H 2.673509 8.950708 7.707142 9.120100 8.182311 48 H 2.674384 8.044792 6.687096 8.335589 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147062 4.691986 2.415593 0.000000 40 H 4.946920 6.145433 6.049637 4.949997 0.000000 41 H 4.506563 6.274903 4.770416 2.500501 4.298466 42 H 6.392518 7.163948 4.507652 5.346111 4.635668 43 H 6.816071 5.598818 6.649550 8.330698 9.346443 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995432 6.727329 7.455609 9.302922 11.180921 46 H 5.518169 4.924185 4.365697 5.997825 9.479401 47 H 9.726726 8.522556 8.817001 10.741561 13.283005 48 H 7.835602 7.201618 6.436621 8.065917 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596058 0.000000 44 H 5.778467 4.165007 9.283889 0.000000 45 H 11.649231 9.215943 2.257412 10.094337 0.000000 46 H 8.466168 7.973116 4.789493 7.416552 4.295727 47 H 13.195579 11.109067 4.704661 11.264553 2.453956 48 H 10.508259 10.124993 6.341301 8.960023 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475356269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1630 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3361 2813. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000556 -0.000002528 -0.000001725 2 9 0.000000366 -0.000001859 -0.000000342 3 9 -0.000000237 0.000001115 0.000000317 4 8 -0.000000239 0.000001166 0.000000515 5 7 0.000000032 -0.000000786 0.000002503 6 7 0.000000069 -0.000000196 -0.000001228 7 7 -0.000000157 0.000000262 0.000003077 8 7 0.000000005 -0.000000916 0.000004414 9 7 -0.000000315 0.000001958 -0.000000609 10 6 -0.000000041 0.000000052 0.000000157 11 6 0.000000094 -0.000000306 -0.000001281 12 6 0.000000152 -0.000001077 0.000001146 13 6 -0.000000095 0.000000323 0.000000207 14 6 -0.000000080 0.000000864 -0.000002230 15 6 0.000000227 -0.000000857 -0.000001368 16 6 0.000000140 -0.000000624 -0.000000065 17 6 -0.000000297 0.000001579 0.000000527 18 6 0.000000217 -0.000000969 -0.000001348 19 6 0.000000095 -0.000000397 0.000000003 20 6 -0.000000369 0.000001873 0.000000523 21 6 0.000000152 -0.000001469 0.000003266 22 6 0.000000483 -0.000002246 -0.000001622 23 6 -0.000000182 0.000000861 0.000000302 24 6 0.000000110 -0.000000353 -0.000001206 25 6 -0.000000219 0.000000264 0.000004263 26 6 0.000000325 -0.000001041 -0.000001432 27 6 -0.000000130 0.000000971 -0.000000865 28 6 0.000000153 -0.000000418 -0.000001413 29 6 -0.000000156 0.000001543 -0.000000583 30 6 -0.000000055 0.000000864 -0.000000921 31 6 -0.000000464 0.000001383 -0.000000630 32 1 0.000000271 -0.000001078 -0.000001607 33 1 0.000000178 -0.000001173 0.000001164 34 1 0.000000352 -0.000001994 0.000000823 35 1 -0.000000235 0.000001639 -0.000001951 36 1 -0.000000148 0.000001254 -0.000002199 37 1 0.000000018 0.000000567 -0.000003253 38 1 -0.000000295 0.000001242 0.000001487 39 1 -0.000000475 0.000002348 0.000000674 40 1 0.000000231 -0.000001176 -0.000000208 41 1 -0.000000576 0.000002845 0.000000751 42 1 0.000000355 -0.000002393 0.000002945 43 1 0.000000654 -0.000003043 -0.000001800 44 1 -0.000000375 0.000000966 0.000004998 45 1 0.000000450 -0.000002053 -0.000001768 46 1 -0.000000270 0.000001478 -0.000000610 47 1 0.000000218 -0.000001005 -0.000001487 48 1 -0.000000494 0.000002542 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000026 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= 1.86D-11 DEPred=-2.86D-12 R=-6.51D+00 Trust test=-6.51D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00190 0.00293 0.00359 0.00560 Eigenvalues --- 0.00587 0.00980 0.01249 0.01504 0.01574 Eigenvalues --- 0.01822 0.01933 0.01977 0.02071 0.02081 Eigenvalues --- 0.02136 0.02146 0.02168 0.02177 0.02195 Eigenvalues --- 0.02198 0.02209 0.02211 0.02239 0.02251 Eigenvalues --- 0.02257 0.02273 0.02279 0.02308 0.02474 Eigenvalues --- 0.02520 0.02617 0.02896 0.03224 0.03897 Eigenvalues --- 0.04888 0.04965 0.05525 0.05622 0.05695 Eigenvalues --- 0.05810 0.05861 0.06534 0.06675 0.06806 Eigenvalues --- 0.07534 0.08165 0.08557 0.09368 0.12497 Eigenvalues --- 0.14628 0.14788 0.15762 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16019 Eigenvalues --- 0.16061 0.16079 0.16154 0.16927 0.17380 Eigenvalues --- 0.17778 0.18934 0.20187 0.21998 0.22330 Eigenvalues --- 0.22772 0.23092 0.23431 0.23973 0.24253 Eigenvalues --- 0.24405 0.24710 0.24933 0.24986 0.25018 Eigenvalues --- 0.25118 0.25731 0.25883 0.26598 0.27391 Eigenvalues --- 0.28652 0.28757 0.29643 0.30482 0.31497 Eigenvalues --- 0.32633 0.33046 0.34059 0.34451 0.34493 Eigenvalues --- 0.34526 0.34654 0.34820 0.35117 0.35348 Eigenvalues --- 0.35414 0.35416 0.35460 0.35513 0.35553 Eigenvalues --- 0.35610 0.35647 0.35801 0.35953 0.36030 Eigenvalues --- 0.36426 0.41340 0.42114 0.42513 0.42695 Eigenvalues --- 0.43017 0.44784 0.45172 0.45824 0.46212 Eigenvalues --- 0.46745 0.47057 0.47606 0.47705 0.47834 Eigenvalues --- 0.48760 0.49007 0.49342 0.50394 0.52978 Eigenvalues --- 0.53656 0.54269 0.56362 0.57111 0.61474 Eigenvalues --- 0.64420 0.66627 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.22237941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42237 0.57763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 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0.00215 D80 -3.13934 -0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 -0.00000 0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04979 -0.00000 -0.00001 -0.00000 -0.00001 -3.04980 D90 0.09235 -0.00000 -0.00001 -0.00000 -0.00001 0.09234 D91 0.09604 -0.00000 -0.00001 -0.00000 -0.00001 0.09603 D92 -3.04500 -0.00000 -0.00001 -0.00000 -0.00001 -3.04501 D93 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 -0.00000 0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01185 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.626890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706921 2.571205 2 9 0 -3.564563 -1.105302 1.741177 3 9 0 -7.000142 -1.093519 -1.430067 4 8 0 -0.861770 0.275472 -1.258440 5 7 0 -2.122293 2.034147 0.721347 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818819 2.733218 -0.392199 8 7 0 -3.501139 3.733179 0.724233 9 7 0 8.640330 0.951445 -1.672318 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886398 -1.566810 0.263283 12 6 0 -1.423451 0.801867 1.019780 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802945 -2.518199 -0.931490 15 6 0 0.476645 -1.387767 0.874400 16 6 0 -3.962203 -0.885169 0.468914 17 6 0 -3.505776 -0.253424 -1.770219 18 6 0 2.647598 -0.971238 1.061110 19 6 0 -5.297949 -1.106795 0.179781 20 6 0 -4.837871 -0.462836 -2.111780 21 6 0 -3.127340 2.640812 1.370077 22 6 0 2.399824 -1.308866 2.368514 23 6 0 -5.713309 -0.886414 -1.124674 24 6 0 3.942189 -0.567592 0.494662 25 6 0 -2.675496 3.740228 -0.346832 26 6 0 5.121653 -0.596184 1.253078 27 6 0 4.007534 -0.140578 -0.839257 28 6 0 6.330161 -0.206294 0.701549 29 6 0 5.211333 0.250956 -1.402104 30 6 0 6.381963 0.221155 -0.632888 31 6 0 7.627016 0.623717 -1.206329 32 1 0 -1.531044 -2.011384 1.027992 33 1 0 -0.364660 1.030348 1.166954 34 1 0 -1.837358 0.404586 1.946590 35 1 0 -0.144507 -2.104976 -1.696921 36 1 0 -1.792999 -2.678380 -1.366026 37 1 0 -0.405644 -3.485396 -0.612992 38 1 0 -1.054403 1.230713 -1.320768 39 1 0 -2.797412 0.069836 -2.524667 40 1 0 -5.986399 -1.439272 0.947425 41 1 0 -5.196568 -0.303466 -3.122332 42 1 0 -3.541968 2.262183 2.294066 43 1 0 3.082640 -1.341139 3.205489 44 1 0 -2.695516 4.502735 -1.113386 45 1 0 5.102677 -0.932080 2.284606 46 1 0 3.095817 -0.119852 -1.425660 47 1 0 7.237125 -0.233018 1.295998 48 1 0 5.251767 0.581372 -2.434631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065164 3.602268 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802156 7 N 5.923253 4.725796 6.524354 2.776119 1.349364 8 N 7.145684 4.944603 6.338852 4.780482 2.188135 9 N 9.346870 12.839064 15.775453 9.535100 11.078624 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662778 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915653 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946714 3.789756 6.065034 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128637 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182871 6.602907 25 C 7.064446 5.350643 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547431 7.725032 27 C 4.970869 8.057666 11.064632 4.904990 6.688773 28 C 6.075239 9.989725 13.528782 7.469774 8.744366 29 C 6.288260 9.419978 12.285296 6.074851 7.840337 30 C 6.762081 10.311598 13.470137 7.270897 8.800186 31 C 8.186765 11.701655 14.729315 8.496086 10.037643 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271464 3.889744 7.435385 2.588338 2.072547 34 H 3.395946 2.303300 6.348265 3.352709 2.058610 35 H 4.378566 4.951429 6.934982 2.524532 5.185750 36 H 4.785600 3.907394 5.443365 3.099033 5.164637 37 H 3.825294 4.602796 7.062300 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412645 6.090063 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172395 6.682427 44 H 7.999596 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041731 7.965078 46 H 4.899610 7.440473 10.142802 3.980797 6.039704 47 H 6.775534 10.845991 14.521420 8.507397 9.647225 48 H 7.111892 9.899996 12.406598 6.233164 8.151534 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954649 2.253119 0.000000 9 N 7.606857 10.686777 12.684509 0.000000 10 C 3.225040 2.970196 4.486084 10.372389 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574484 2.424895 3.605098 10.418706 1.545763 13 C 4.665269 3.410805 4.381639 11.814024 1.533405 14 C 3.019230 5.375892 7.007240 10.087749 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516056 4.292824 4.648323 12.914406 2.574927 17 C 5.491362 3.696592 4.702693 12.206112 2.546351 18 C 1.376179 5.981971 7.749322 6.861572 4.432242 19 C 6.845838 5.213176 5.191368 14.210638 3.864400 20 C 6.826388 4.720848 5.237974 13.559322 3.841439 21 C 6.047891 2.196903 1.322916 12.271438 3.592775 22 C 2.313636 6.461960 7.933930 7.770537 4.805822 23 C 7.388278 5.367058 5.445438 14.481181 4.329588 24 C 2.452006 6.698588 8.599563 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729542 4.116152 26 C 3.740932 7.871594 9.663105 4.830547 6.827416 27 C 2.827275 6.511908 8.592477 4.832112 5.603608 28 C 4.874851 8.731717 10.591243 3.508915 7.926341 29 C 4.211899 7.523600 9.620517 3.510231 6.895678 30 C 5.068025 8.580281 10.576002 2.591131 7.960837 31 C 6.462643 9.712703 11.714592 1.162478 9.278415 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957506 2.728608 4.163989 9.442326 2.158854 34 H 4.052684 3.300425 3.916868 11.098535 2.193349 35 H 2.786647 5.283346 7.156328 9.301381 2.825795 36 H 4.056751 5.498582 6.956653 11.050964 2.763861 37 H 3.253739 6.380985 7.967314 10.131011 3.498647 38 H 3.779307 1.924602 4.053503 9.705124 1.932045 39 H 5.262972 3.549461 4.946784 11.503290 2.706995 40 H 7.578352 6.047561 5.742873 15.050574 4.727331 41 H 7.568411 5.299459 5.827954 13.969148 4.711577 42 H 6.398512 3.226009 2.151714 12.878610 4.001156 43 H 3.357428 7.319019 8.674761 7.741890 5.824662 44 H 7.098065 2.102355 2.148974 11.892243 4.950476 45 H 4.104279 8.276883 9.910856 5.632042 7.117912 46 H 2.445612 5.775959 7.936481 5.652445 4.823331 47 H 5.841743 9.677741 11.461586 3.490392 8.904966 48 H 4.841545 7.667800 9.824748 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604571 6.108636 5.428062 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562487 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558672 6.141965 26 C 6.165913 6.696816 8.332076 6.600555 4.727165 27 C 5.215391 5.817200 7.052323 5.366777 4.118164 28 C 7.356753 7.825353 9.435242 7.674173 5.974061 29 C 6.577242 7.084446 8.321750 6.637863 5.503194 30 C 7.538503 7.999564 9.435852 7.695201 6.303438 31 C 8.912710 9.321923 10.734790 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869985 8.599352 6.909082 4.857623 46 H 4.561168 5.220491 6.206701 4.603978 3.709171 47 H 8.296814 8.726560 10.419214 8.650229 6.871337 48 H 7.040632 7.519315 8.571951 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287339 6.818525 4.491426 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367678 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159366 25 C 4.869841 4.320260 7.246761 5.536082 5.045459 26 C 9.122218 9.148242 2.509674 10.487172 10.513428 27 C 8.110637 7.571608 2.480084 9.410846 8.942279 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431079 8.739445 3.759510 10.714049 10.099487 30 C 10.461343 9.964243 4.270470 11.783218 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126895 4.774075 4.169121 5.121119 35 H 4.555609 3.838195 4.085089 5.574615 4.989629 36 H 3.359771 2.996229 5.340807 4.140540 3.838754 37 H 4.536608 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662458 4.779958 7.091256 4.347836 5.340091 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756533 4.869188 7.952463 6.317575 5.499398 45 H 9.245052 9.539792 2.743335 10.612908 10.879471 46 H 7.347842 6.611929 2.666417 8.602721 7.970685 47 H 11.248747 11.171930 4.654449 12.614971 12.548756 48 H 9.771314 8.822295 4.627364 10.999162 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812711 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589200 7.940982 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064199 27 C 7.970177 3.773516 9.753590 1.402124 7.743773 28 C 9.899357 4.409307 12.200116 2.423994 9.888175 29 C 9.106584 4.955319 10.987192 2.424555 8.688538 30 C 10.014663 5.216015 12.155829 2.801069 9.721280 31 C 11.241118 6.621021 13.425776 4.229721 10.797831 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815499 6.126466 4.642665 3.869750 34 H 2.645209 4.589950 5.111002 6.037912 4.133856 35 H 6.389545 4.861603 5.729216 4.885456 6.511149 36 H 6.128665 5.779457 4.317202 6.388268 6.558665 37 H 6.990753 4.636520 5.931934 5.352022 7.578437 38 H 3.677784 5.656143 5.121141 5.612097 3.142318 39 H 4.678440 7.270166 3.372959 7.412483 4.269614 40 H 4.999994 8.506776 2.161903 9.977058 6.282070 41 H 5.756059 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932735 5.129928 8.201103 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461406 44 H 3.133818 8.477076 6.176579 8.506066 1.081398 45 H 9.018598 2.730279 11.340672 2.164135 9.447482 46 H 7.359695 4.036572 8.847538 2.145799 7.026532 47 H 10.755767 5.070229 13.190918 3.407444 10.804889 48 H 9.430087 5.897185 11.140165 3.408207 8.785145 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722993 4.950962 6.823966 6.188635 7.029306 34 H 7.064724 6.497761 8.284423 7.805215 8.616530 35 H 6.221848 4.672676 7.160935 5.858529 7.009841 36 H 7.681644 6.353275 8.739097 7.592297 8.704872 37 H 6.510051 5.542124 7.606024 6.792161 7.733727 38 H 6.935842 5.266450 7.790157 6.342396 7.536043 39 H 8.799235 7.013713 9.684902 8.089064 9.373509 40 H 11.144193 10.235113 12.380564 11.565741 12.578982 41 H 11.211404 9.484432 12.144834 10.563662 11.854744 42 H 9.182169 8.519738 10.299923 9.712207 10.545959 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628460 8.158821 10.340782 8.982162 10.048056 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346538 3.260659 0.000000 34 H 9.978140 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983288 2.498965 4.712834 4.525491 1.776459 37 H 9.042151 2.476301 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144198 4.648945 6.446970 41 H 12.999040 5.794673 6.597300 6.122058 5.549824 42 H 11.818779 4.889799 3.589301 2.545015 6.822228 43 H 6.631451 5.145561 4.654401 5.370173 5.918746 44 H 11.027696 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915407 7.075663 6.690380 46 H 4.597039 5.568316 4.474316 5.998610 3.809725 47 H 2.673509 8.950709 7.707131 9.120090 8.182315 48 H 2.674384 8.044791 6.687095 8.335589 6.072929 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415593 0.000000 40 H 4.946923 6.145434 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392521 7.163950 4.507653 5.346114 4.635672 43 H 6.816070 5.598818 6.649553 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653244 7.098190 45 H 7.995438 6.727339 7.455604 9.302922 11.180917 46 H 5.518165 4.924180 4.365703 5.997829 9.479402 47 H 9.726731 8.522565 8.816996 10.741561 13.283002 48 H 7.835600 7.201616 6.436623 8.065920 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778468 4.165007 9.283890 0.000000 45 H 11.649231 9.215926 2.257411 10.094324 0.000000 46 H 8.466172 7.973120 4.789494 7.416560 4.295727 47 H 13.195579 11.109050 4.704660 11.264539 2.453956 48 H 10.508262 10.124992 6.341302 8.960026 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476082141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1273 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000555 -0.000002515 -0.000001697 2 9 0.000000362 -0.000001867 -0.000000318 3 9 -0.000000236 0.000001113 0.000000313 4 8 -0.000000239 0.000001169 0.000000527 5 7 0.000000017 -0.000000774 0.000002515 6 7 0.000000063 -0.000000210 -0.000001218 7 7 -0.000000147 0.000000280 0.000003104 8 7 -0.000000011 -0.000000928 0.000004442 9 7 -0.000000371 0.000001936 -0.000000585 10 6 -0.000000049 0.000000060 0.000000162 11 6 0.000000108 -0.000000333 -0.000001301 12 6 0.000000166 -0.000001089 0.000001138 13 6 -0.000000084 0.000000321 0.000000211 14 6 -0.000000085 0.000000875 -0.000002230 15 6 0.000000243 -0.000000835 -0.000001381 16 6 0.000000140 -0.000000609 -0.000000096 17 6 -0.000000294 0.000001580 0.000000524 18 6 0.000000228 -0.000000959 -0.000001359 19 6 0.000000071 -0.000000401 -0.000000016 20 6 -0.000000367 0.000001872 0.000000522 21 6 0.000000148 -0.000001469 0.000003243 22 6 0.000000477 -0.000002249 -0.000001633 23 6 -0.000000174 0.000000856 0.000000331 24 6 0.000000115 -0.000000357 -0.000001193 25 6 -0.000000206 0.000000250 0.000004231 26 6 0.000000277 -0.000001050 -0.000001438 27 6 -0.000000159 0.000000959 -0.000000829 28 6 0.000000129 -0.000000468 -0.000001303 29 6 -0.000000264 0.000001554 -0.000000642 30 6 -0.000000122 0.000000841 -0.000000886 31 6 -0.000000214 0.000001468 -0.000000743 32 1 0.000000277 -0.000001087 -0.000001598 33 1 0.000000184 -0.000001176 0.000001164 34 1 0.000000352 -0.000001987 0.000000822 35 1 -0.000000239 0.000001634 -0.000001948 36 1 -0.000000147 0.000001251 -0.000002200 37 1 0.000000020 0.000000564 -0.000003256 38 1 -0.000000298 0.000001242 0.000001482 39 1 -0.000000478 0.000002351 0.000000673 40 1 0.000000237 -0.000001176 -0.000000206 41 1 -0.000000575 0.000002844 0.000000750 42 1 0.000000358 -0.000002391 0.000002933 43 1 0.000000650 -0.000003046 -0.000001803 44 1 -0.000000380 0.000000978 0.000004997 45 1 0.000000461 -0.000002070 -0.000001781 46 1 -0.000000265 0.000001500 -0.000000608 47 1 0.000000250 -0.000001024 -0.000001488 48 1 -0.000000483 0.000002569 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000010 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 1.00D-11 DEPred=-2.63D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00093 0.00210 0.00282 0.00366 0.00557 Eigenvalues --- 0.00565 0.00980 0.01248 0.01496 0.01571 Eigenvalues --- 0.01822 0.01925 0.01969 0.02071 0.02081 Eigenvalues --- 0.02136 0.02146 0.02163 0.02175 0.02194 Eigenvalues --- 0.02196 0.02209 0.02212 0.02238 0.02246 Eigenvalues --- 0.02256 0.02271 0.02278 0.02307 0.02472 Eigenvalues --- 0.02519 0.02615 0.02895 0.03242 0.03885 Eigenvalues --- 0.04872 0.04956 0.05519 0.05620 0.05696 Eigenvalues --- 0.05810 0.05860 0.06505 0.06676 0.06798 Eigenvalues --- 0.07520 0.08117 0.08543 0.09353 0.12394 Eigenvalues --- 0.14409 0.14719 0.15780 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16009 0.16020 Eigenvalues --- 0.16066 0.16079 0.16136 0.16929 0.17420 Eigenvalues --- 0.17726 0.18905 0.20230 0.21991 0.22344 Eigenvalues --- 0.22771 0.23082 0.23435 0.23884 0.24211 Eigenvalues --- 0.24428 0.24722 0.24943 0.25007 0.25040 Eigenvalues --- 0.25114 0.25728 0.25881 0.26614 0.27389 Eigenvalues --- 0.28618 0.28768 0.29637 0.30459 0.31438 Eigenvalues --- 0.32599 0.33047 0.34080 0.34449 0.34486 Eigenvalues --- 0.34533 0.34649 0.34819 0.35112 0.35275 Eigenvalues --- 0.35404 0.35418 0.35461 0.35513 0.35552 Eigenvalues --- 0.35611 0.35645 0.35805 0.35955 0.36028 Eigenvalues --- 0.36455 0.41354 0.42141 0.42498 0.42711 Eigenvalues --- 0.42992 0.44864 0.45173 0.45831 0.46240 Eigenvalues --- 0.46749 0.47036 0.47603 0.47701 0.47810 Eigenvalues --- 0.48756 0.49028 0.49352 0.50420 0.52883 Eigenvalues --- 0.53636 0.54248 0.56294 0.57062 0.61396 Eigenvalues --- 0.64401 0.66704 1.26694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.51184122D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.29294502D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 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3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.980971D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706907 2.571211 2 9 0 -3.564565 -1.105302 1.741176 3 9 0 -7.000137 -1.093527 -1.430076 4 8 0 -0.861769 0.275476 -1.258435 5 7 0 -2.122300 2.034149 0.721350 6 7 0 1.547172 -1.025370 0.236493 7 7 0 -1.818823 2.733222 -0.392195 8 7 0 -3.501153 3.733175 0.724231 9 7 0 8.640334 0.951430 -1.672325 10 6 0 -1.551565 -0.214004 -0.138220 11 6 0 -0.886397 -1.566806 0.263287 12 6 0 -1.423455 0.801871 1.019784 13 6 0 -3.028292 -0.454902 -0.473743 14 6 0 -0.802942 -2.518196 -0.931485 15 6 0 0.476647 -1.387761 0.874404 16 6 0 -3.962204 -0.885170 0.468912 17 6 0 -3.505773 -0.253424 -1.770220 18 6 0 2.647600 -0.971233 1.061111 19 6 0 -5.297948 -1.106799 0.179776 20 6 0 -4.837867 -0.462839 -2.111783 21 6 0 -3.127353 2.640810 1.370075 22 6 0 2.399825 -1.308854 2.368517 23 6 0 -5.713306 -0.886419 -1.124680 24 6 0 3.942192 -0.567592 0.494662 25 6 0 -2.675505 3.740228 -0.346831 26 6 0 5.121658 -0.596198 1.253072 27 6 0 4.007534 -0.140567 -0.839254 28 6 0 6.330167 -0.206311 0.701542 29 6 0 5.211333 0.250963 -1.402103 30 6 0 6.381966 0.221147 -0.632892 31 6 0 7.627020 0.623705 -1.206334 32 1 0 -1.531042 -2.011380 1.027997 33 1 0 -0.364665 1.030354 1.166959 34 1 0 -1.837363 0.404588 1.946593 35 1 0 -0.144506 -2.104972 -1.696917 36 1 0 -1.792996 -2.678379 -1.366020 37 1 0 -0.405639 -3.485391 -0.612987 38 1 0 -1.054404 1.230717 -1.320764 39 1 0 -2.797408 0.069838 -2.524667 40 1 0 -5.986399 -1.439278 0.947418 41 1 0 -5.196562 -0.303469 -3.122336 42 1 0 -3.541983 2.262178 2.294062 43 1 0 3.082642 -1.341123 3.205492 44 1 0 -2.695524 4.502735 -1.113385 45 1 0 5.102684 -0.932104 2.284597 46 1 0 3.095815 -0.119831 -1.425653 47 1 0 7.237132 -0.233048 1.295987 48 1 0 5.251766 0.581387 -2.434628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065161 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329195 8.708535 3.119296 4.802162 7 N 5.923249 4.725797 6.524356 2.776119 1.349364 8 N 7.145681 4.944600 6.338847 4.780481 2.188135 9 N 9.346870 12.839070 15.775452 9.535102 11.078639 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662775 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964928 4.387510 5.647982 19 C 6.529322 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651440 21 C 5.946712 3.789753 6.065029 4.199612 1.341273 22 C 1.711199 6.000746 10.140758 5.128634 5.859901 23 C 7.488706 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628521 11.122760 5.182870 6.602916 25 C 7.064442 5.350642 6.575793 4.015615 2.087523 26 C 4.701109 8.714809 12.425157 6.547433 7.725048 27 C 4.970869 8.057668 11.064629 4.904988 6.688776 28 C 6.075239 9.989732 13.528782 7.469777 8.744384 29 C 6.288260 9.419981 12.285294 6.074850 7.840343 30 C 6.762081 10.311603 13.470136 7.270898 8.800198 31 C 8.186765 11.701661 14.729314 8.496088 10.037657 32 H 2.769124 2.337695 6.065936 3.302334 4.099990 33 H 3.271459 3.889745 7.435385 2.588337 2.072547 34 H 3.395944 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951427 6.934976 2.524533 5.185750 36 H 4.785602 3.907390 5.443361 3.099036 5.164637 37 H 3.825297 4.602795 7.062298 3.843017 5.932344 38 H 5.198616 4.597105 6.384811 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932523 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850985 3.412640 6.090057 4.873475 2.130944 43 H 2.446808 6.810668 11.100100 6.172391 6.682427 44 H 7.999591 6.352467 7.067400 4.610143 3.128699 45 H 4.432394 8.685995 12.661087 7.041734 7.965098 46 H 4.899610 7.440473 10.142798 3.980791 6.039700 47 H 6.775534 10.845999 14.521422 8.507401 9.647246 48 H 7.111892 9.899997 12.406594 6.233162 8.151536 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686790 12.684529 0.000000 10 C 3.225042 2.970197 4.486082 10.372393 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574490 2.424895 3.605097 10.418717 1.545763 13 C 4.665270 3.410806 4.381635 11.814026 1.533405 14 C 3.019228 5.375894 7.007237 10.087745 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292825 4.648319 12.914409 2.574927 17 C 5.491361 3.696594 4.702689 12.206112 2.546351 18 C 1.376179 5.981975 7.749329 6.861572 4.432243 19 C 6.845839 5.213177 5.191364 14.210640 3.864400 20 C 6.826387 4.720849 5.237969 13.559321 3.841438 21 C 6.047897 2.196903 1.322916 12.271457 3.592773 22 C 2.313636 6.461959 7.933933 7.770537 4.805821 23 C 7.388277 5.367059 5.445433 14.481181 4.329588 24 C 2.452006 6.698595 8.599574 5.392198 5.541383 25 C 6.393919 1.322884 1.352374 11.729559 4.116152 26 C 3.740932 7.871608 9.663126 4.830547 6.827421 27 C 2.827276 6.511909 8.592481 4.832112 5.603608 28 C 4.874851 8.731733 10.591266 3.508915 7.926346 29 C 4.211899 7.523605 9.620525 3.510231 6.895679 30 C 5.068025 8.580292 10.576019 2.591131 7.960841 31 C 6.462643 9.712716 11.714611 1.162478 9.278419 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957514 2.728607 4.163990 9.442339 2.158854 34 H 4.052690 3.300425 3.916868 11.098546 2.193349 35 H 2.786645 5.283347 7.156326 9.301377 2.825795 36 H 4.056749 5.498584 6.956650 11.050960 2.763861 37 H 3.253735 6.380986 7.967312 10.131003 3.498647 38 H 3.779309 1.924603 4.053502 9.705129 1.932045 39 H 5.262971 3.549462 4.946780 11.503288 2.706995 40 H 7.578353 6.047562 5.742868 15.050577 4.727331 41 H 7.568409 5.299460 5.827949 13.969144 4.711577 42 H 6.398520 3.226009 2.151714 12.878630 4.001153 43 H 3.357428 7.319016 8.674763 7.741889 5.824661 44 H 7.098069 2.102355 2.148974 11.892261 4.950476 45 H 4.104277 8.276901 9.910882 5.632043 7.117917 46 H 2.445614 5.775952 7.936476 5.652445 4.823329 47 H 5.841742 9.677761 11.461614 3.490392 8.904972 48 H 4.841546 7.667800 9.824751 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566686 3.637831 1.396221 3.624632 4.913290 18 C 3.671561 4.440618 5.902383 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604568 6.108633 5.428064 22 C 3.911239 4.570746 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178001 6.524047 24 C 4.936317 5.562494 7.038334 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696829 8.332079 6.600549 4.727165 27 C 5.215392 5.817203 7.052322 5.366777 4.118165 28 C 7.356752 7.825367 9.435245 7.674166 5.974061 29 C 6.577242 7.084451 8.321750 6.637863 5.503195 30 C 7.538502 7.999574 9.435854 7.695198 6.303438 31 C 8.912710 9.321933 10.734792 9.000630 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540495 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624588 5.710978 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912434 6.384236 5.611315 43 H 4.945783 5.447444 7.187884 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352765 6.870001 8.599356 6.909073 4.857621 46 H 4.561170 5.220488 6.206698 4.603983 3.709172 47 H 8.296813 8.726575 10.419218 8.650221 6.871336 48 H 7.040633 7.519318 8.571950 6.966084 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811437 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287335 6.818532 4.491421 4.968082 22 C 6.653076 7.288290 1.372840 8.005443 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791056 1.469612 9.261213 9.159364 25 C 4.869840 4.320259 7.246766 5.536081 5.045457 26 C 9.122223 9.148242 2.509674 10.487176 10.513428 27 C 8.110638 7.571605 2.480084 9.410845 8.942276 28 C 10.317357 10.141870 3.778319 11.674595 11.519791 29 C 9.431080 8.739442 3.759510 10.714049 10.099484 30 C 10.461346 9.964242 4.270470 11.783220 11.337531 31 C 11.806492 11.181520 5.699102 13.113761 12.544872 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618189 5.466190 5.743632 34 H 2.891706 4.126895 4.774081 4.169122 5.121120 35 H 4.555606 3.838191 4.085088 5.574611 4.989624 36 H 3.359767 2.996229 5.340806 4.140535 3.838752 37 H 4.536607 4.625541 4.294865 5.497350 5.570175 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662452 4.779953 7.091265 4.347830 5.340085 43 H 7.571434 8.327545 2.219110 8.913144 9.580149 44 H 5.756533 4.869188 7.952467 6.317575 5.499397 45 H 9.245058 9.539794 2.743335 10.612913 10.879472 46 H 7.347840 6.611924 2.666417 8.602719 7.970680 47 H 11.248753 11.171931 4.654449 12.614975 12.548757 48 H 9.771313 8.822291 4.627364 10.999160 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866326 0.000000 23 C 5.035106 8.843290 0.000000 24 C 7.812723 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940991 0.000000 26 C 8.862171 3.026626 11.096593 1.402549 9.064217 27 C 7.970182 3.773516 9.753589 1.402124 7.743776 28 C 9.899379 4.409307 12.200118 2.423994 9.888195 29 C 9.106592 4.955319 10.987190 2.424555 8.688544 30 C 10.014679 5.216015 12.155829 2.801069 9.721294 31 C 11.241136 6.621021 13.425775 4.229720 10.797847 32 H 4.930324 4.212156 4.836413 5.685530 6.023366 33 H 3.204258 3.815500 6.126466 4.642675 3.869750 34 H 2.645209 4.589953 5.111003 6.037921 4.133856 35 H 6.389543 4.861603 5.729211 4.885454 6.511148 36 H 6.128662 5.779457 4.317198 6.388266 6.558665 37 H 6.990751 4.636519 5.931932 5.352016 7.578437 38 H 3.677784 5.656140 5.121141 5.612099 3.142318 39 H 4.678437 7.270164 3.372959 7.412480 4.269613 40 H 4.999990 8.506779 2.161903 9.977061 6.282068 41 H 5.756055 9.426843 2.144175 9.832052 5.514584 42 H 1.081217 6.932741 5.129922 8.201116 3.147972 43 H 7.601879 1.080651 9.814573 2.947165 8.461406 44 H 3.133818 8.477075 6.176578 8.506074 1.081398 45 H 9.018623 2.730280 11.340674 2.164135 9.447504 46 H 7.359691 4.036572 8.847534 2.145799 7.026525 47 H 10.755793 5.070229 13.190920 3.407444 10.804914 48 H 9.430090 5.897184 11.140162 3.408207 8.785146 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136969 8.072388 7.515530 8.387993 33 H 5.723008 4.950967 6.823982 6.188642 7.029318 34 H 7.064737 6.497765 8.284437 7.805221 8.616540 35 H 6.221842 4.672677 7.160930 5.858529 7.009838 36 H 7.681638 6.353276 8.739091 7.592297 8.704869 37 H 6.510040 5.542124 7.606013 6.792159 7.733719 38 H 6.935848 5.266449 7.790164 6.342396 7.536047 39 H 8.799234 7.013709 9.684901 8.089060 9.373507 40 H 11.144197 10.235113 12.380568 11.565741 12.578985 41 H 11.211402 9.484428 12.144833 10.563658 11.854741 42 H 9.182191 8.519745 10.299946 9.712217 10.545977 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628477 8.158823 10.340802 8.982167 10.048070 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346551 3.260658 0.000000 34 H 9.978151 2.602797 1.779958 0.000000 35 H 8.251241 3.058822 4.252120 4.736963 0.000000 36 H 9.983285 2.498965 4.712835 4.525490 1.776459 37 H 9.042143 2.476301 4.854054 4.871675 1.774444 38 H 8.703372 4.031756 2.589334 3.459932 3.477963 39 H 10.522047 4.307733 4.524261 4.585401 3.528860 40 H 13.936274 4.492661 6.144199 4.648946 6.446966 41 H 12.999037 5.794675 6.597300 6.122059 5.549819 42 H 11.818798 4.889795 3.589303 2.545015 6.822225 43 H 6.631451 5.145562 4.654400 5.370175 5.918747 44 H 11.027712 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837412 5.915425 7.075679 6.690372 46 H 4.597039 5.568318 4.474314 5.998609 3.809732 47 H 2.673509 8.950707 7.707150 9.120106 8.182308 48 H 2.674384 8.044792 6.687099 8.335592 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147063 4.691986 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635666 43 H 6.816071 5.598819 6.649549 8.330697 9.346445 44 H 7.242015 8.324911 3.666386 4.653244 7.098189 45 H 7.995429 6.727324 7.455612 9.302922 11.180923 46 H 5.518170 4.924186 4.365696 5.997824 9.479400 47 H 9.726723 8.522551 8.817004 10.741561 13.283007 48 H 7.835603 7.201617 6.436621 8.065915 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472027 7.596060 0.000000 44 H 5.778467 4.165007 9.283888 0.000000 45 H 11.649230 9.215952 2.257413 10.094345 0.000000 46 H 8.466166 7.973118 4.789492 7.416552 4.295727 47 H 13.195578 11.109078 4.704661 11.264563 2.453956 48 H 10.508257 10.124997 6.341301 8.960026 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474810118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2432 766. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000002523 -0.000001744 2 9 0.000000373 -0.000001858 -0.000000333 3 9 -0.000000238 0.000001119 0.000000322 4 8 -0.000000244 0.000001187 0.000000502 5 7 0.000000032 -0.000000830 0.000002521 6 7 0.000000117 -0.000000164 -0.000001213 7 7 -0.000000182 0.000000252 0.000003097 8 7 0.000000007 -0.000000862 0.000004407 9 7 -0.000000366 0.000001944 -0.000000585 10 6 -0.000000036 0.000000037 0.000000190 11 6 0.000000075 -0.000000275 -0.000001280 12 6 0.000000153 -0.000001061 0.000001147 13 6 -0.000000098 0.000000325 0.000000195 14 6 -0.000000070 0.000000856 -0.000002236 15 6 0.000000193 -0.000000892 -0.000001350 16 6 0.000000131 -0.000000626 -0.000000073 17 6 -0.000000290 0.000001577 0.000000539 18 6 0.000000242 -0.000000964 -0.000001345 19 6 0.000000099 -0.000000394 0.000000014 20 6 -0.000000372 0.000001871 0.000000520 21 6 0.000000209 -0.000001495 0.000003235 22 6 0.000000500 -0.000002251 -0.000001656 23 6 -0.000000189 0.000000861 0.000000289 24 6 0.000000104 -0.000000356 -0.000001215 25 6 -0.000000236 0.000000271 0.000004248 26 6 0.000000238 -0.000001053 -0.000001457 27 6 -0.000000159 0.000000941 -0.000000784 28 6 0.000000137 -0.000000474 -0.000001230 29 6 -0.000000330 0.000001539 -0.000000671 30 6 -0.000000169 0.000000835 -0.000000869 31 6 -0.000000128 0.000001489 -0.000000784 32 1 0.000000271 -0.000001082 -0.000001603 33 1 0.000000170 -0.000001179 0.000001163 34 1 0.000000360 -0.000001997 0.000000810 35 1 -0.000000235 0.000001639 -0.000001949 36 1 -0.000000151 0.000001253 -0.000002203 37 1 0.000000019 0.000000563 -0.000003251 38 1 -0.000000286 0.000001236 0.000001489 39 1 -0.000000475 0.000002344 0.000000671 40 1 0.000000226 -0.000001174 -0.000000211 41 1 -0.000000578 0.000002844 0.000000751 42 1 0.000000348 -0.000002397 0.000002963 43 1 0.000000648 -0.000003041 -0.000001808 44 1 -0.000000376 0.000000968 0.000004995 45 1 0.000000461 -0.000002043 -0.000001777 46 1 -0.000000251 0.000001474 -0.000000612 47 1 0.000000261 -0.000000988 -0.000001491 48 1 -0.000000463 0.000002554 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 Trust test= 0.00D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00084 0.00207 0.00298 0.00362 0.00555 Eigenvalues --- 0.00574 0.00980 0.01246 0.01506 0.01575 Eigenvalues --- 0.01822 0.01937 0.01975 0.02071 0.02082 Eigenvalues --- 0.02136 0.02146 0.02169 0.02177 0.02194 Eigenvalues --- 0.02199 0.02209 0.02211 0.02240 0.02251 Eigenvalues --- 0.02257 0.02273 0.02279 0.02308 0.02476 Eigenvalues --- 0.02520 0.02621 0.02897 0.03225 0.03893 Eigenvalues --- 0.04881 0.04967 0.05524 0.05621 0.05695 Eigenvalues --- 0.05815 0.05860 0.06545 0.06675 0.06809 Eigenvalues --- 0.07543 0.08161 0.08553 0.09366 0.12439 Eigenvalues --- 0.14613 0.14726 0.15763 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16020 Eigenvalues --- 0.16058 0.16079 0.16147 0.16928 0.17406 Eigenvalues --- 0.17765 0.18930 0.20160 0.21994 0.22339 Eigenvalues --- 0.22765 0.23114 0.23428 0.23945 0.24222 Eigenvalues --- 0.24404 0.24712 0.24935 0.24996 0.25019 Eigenvalues --- 0.25123 0.25736 0.25883 0.26609 0.27390 Eigenvalues --- 0.28654 0.28761 0.29641 0.30486 0.31474 Eigenvalues --- 0.32624 0.33032 0.34030 0.34451 0.34490 Eigenvalues --- 0.34529 0.34645 0.34819 0.35112 0.35316 Eigenvalues --- 0.35408 0.35418 0.35464 0.35512 0.35555 Eigenvalues --- 0.35610 0.35647 0.35792 0.35956 0.36030 Eigenvalues --- 0.36423 0.41314 0.42085 0.42509 0.42740 Eigenvalues --- 0.43006 0.44867 0.45178 0.45832 0.46252 Eigenvalues --- 0.46748 0.47013 0.47602 0.47701 0.47822 Eigenvalues --- 0.48737 0.49019 0.49363 0.50424 0.52891 Eigenvalues --- 0.53658 0.54250 0.56349 0.57081 0.61424 Eigenvalues --- 0.64387 0.66675 1.26722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.87724619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38126157D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 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0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 -0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00167 D89 -3.04978 -0.00000 0.00000 -0.00011 -0.00011 -3.04989 D90 0.09236 -0.00000 0.00000 -0.00011 -0.00011 0.09225 D91 0.09605 -0.00000 0.00000 -0.00011 -0.00011 0.09593 D92 -3.04500 -0.00000 0.00000 -0.00011 -0.00011 -3.04511 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00001 -0.00001 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00001 0.00001 -0.00577 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00001 0.00001 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.374907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747952 -1.706901 2.571198 2 9 0 -3.564565 -1.105328 1.741163 3 9 0 -7.000135 -1.093518 -1.430092 4 8 0 -0.861772 0.275504 -1.258425 5 7 0 -2.122311 2.034142 0.721383 6 7 0 1.547177 -1.025371 0.236481 7 7 0 -1.818840 2.733232 -0.392152 8 7 0 -3.501174 3.733162 0.724288 9 7 0 8.640352 0.951379 -1.672338 10 6 0 -1.551567 -0.213995 -0.138218 11 6 0 -0.886394 -1.566801 0.263269 12 6 0 -1.423461 0.801863 1.019800 13 6 0 -3.028293 -0.454893 -0.473746 14 6 0 -0.802935 -2.518172 -0.931518 15 6 0 0.476649 -1.387759 0.874389 16 6 0 -3.962203 -0.885179 0.468902 17 6 0 -3.505773 -0.253398 -1.770220 18 6 0 2.647601 -0.971229 1.061104 19 6 0 -5.297947 -1.106808 0.179762 20 6 0 -4.837866 -0.462813 -2.111788 21 6 0 -3.127367 2.640789 1.370118 22 6 0 2.399821 -1.308847 2.368510 23 6 0 -5.713305 -0.886410 -1.124691 24 6 0 3.942196 -0.567593 0.494657 25 6 0 -2.675527 3.740233 -0.346774 26 6 0 5.121639 -0.596074 1.253108 27 6 0 4.007565 -0.140702 -0.839301 28 6 0 6.330151 -0.206201 0.701576 29 6 0 5.211367 0.250814 -1.402152 30 6 0 6.381978 0.221121 -0.632901 31 6 0 7.627035 0.623666 -1.206346 32 1 0 -1.531037 -2.011389 1.027971 33 1 0 -0.364672 1.030349 1.166977 34 1 0 -1.837366 0.404567 1.946604 35 1 0 -0.144503 -2.104933 -1.696945 36 1 0 -1.792989 -2.678357 -1.366053 37 1 0 -0.405624 -3.485370 -0.613035 38 1 0 -1.054411 1.230745 -1.320742 39 1 0 -2.797409 0.069878 -2.524662 40 1 0 -5.986397 -1.439301 0.947399 41 1 0 -5.196560 -0.303429 -3.122339 42 1 0 -3.541994 2.262141 2.294099 43 1 0 3.082634 -1.341122 3.205487 44 1 0 -2.695550 4.502751 -1.113317 45 1 0 5.102645 -0.931864 2.284670 46 1 0 3.095864 -0.120059 -1.425730 47 1 0 7.237098 -0.232839 1.296053 48 1 0 5.251820 0.581133 -2.434709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432680 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602951 4.267238 6.291518 0.000000 5 N 5.065139 3.602266 6.180960 2.932816 0.000000 6 N 2.560107 5.329199 8.708538 3.119303 4.802176 7 N 5.923229 4.725794 6.524350 2.776119 1.349363 8 N 7.145658 4.944597 6.338842 4.780480 2.188135 9 N 9.346873 12.839083 15.775459 9.535118 11.078682 10 C 3.854542 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662754 2.956700 6.379164 2.404757 1.447742 13 C 5.009913 2.369910 4.134969 2.417233 2.905931 14 C 3.915665 4.094625 6.378362 2.813353 5.019602 15 C 1.747747 4.142762 7.829400 3.017732 4.299699 16 C 5.223068 1.351011 3.588678 3.734102 3.459969 17 C 6.249380 3.613731 3.609994 2.744524 3.654435 18 C 2.535797 6.250718 9.964930 4.387511 5.647985 19 C 6.529316 2.332935 2.342915 4.864033 4.499287 20 C 7.394557 4.108449 2.353276 4.133118 4.651438 21 C 5.946688 3.789751 6.065027 4.199611 1.341273 22 C 1.711199 6.000740 10.140755 5.128626 5.859887 23 C 7.488701 3.588611 1.338691 4.990521 4.983257 24 C 3.976587 7.628525 11.122763 5.182877 6.602929 25 C 7.064421 5.350639 6.575787 4.015615 2.087523 26 C 4.701110 8.714797 12.425152 6.547415 7.724997 27 C 4.970871 8.057695 11.064644 4.905031 6.688876 28 C 6.075240 9.989724 13.528779 7.469765 8.744349 29 C 6.288262 9.420008 12.285308 6.074890 7.840440 30 C 6.762084 10.311614 13.470142 7.270911 8.800231 31 C 8.186768 11.701673 14.729321 8.496103 10.037696 32 H 2.769125 2.337697 6.065937 3.302333 4.099991 33 H 3.271438 3.889746 7.435385 2.588335 2.072547 34 H 3.395921 2.303304 6.348269 3.352708 2.058610 35 H 4.378579 4.951426 6.934973 2.524531 5.185748 36 H 4.785609 3.907390 5.443361 3.099039 5.164638 37 H 3.825314 4.602799 7.062302 3.843016 5.932344 38 H 5.198603 4.597105 6.384809 0.976462 2.440519 39 H 6.457114 4.490757 4.496051 2.322139 3.853687 40 H 6.932517 2.570383 2.607622 5.836780 5.200678 41 H 8.350049 5.192312 2.596309 4.753917 5.448802 42 H 5.850959 3.412638 6.090057 4.873474 2.130943 43 H 2.446806 6.810661 11.100096 6.172384 6.682412 44 H 7.999571 6.352464 7.067392 4.610143 3.128699 45 H 4.432396 8.685967 12.661077 7.041699 7.964989 46 H 4.899612 7.440517 10.142822 3.980872 6.039870 47 H 6.775535 10.845980 14.521413 8.507377 9.647175 48 H 7.111895 9.900036 12.406616 6.233222 8.151685 6 7 8 9 10 6 N 0.000000 7 N 5.084520 0.000000 8 N 6.954669 2.253119 0.000000 9 N 7.606857 10.686841 12.684588 0.000000 10 C 3.225050 2.970196 4.486081 10.372408 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574501 2.424895 3.605097 10.418747 1.545763 13 C 4.665274 3.410803 4.381633 11.814038 1.533404 14 C 3.019222 5.375893 7.007236 10.087728 2.549315 15 C 1.297799 4.884257 6.486095 8.865858 2.552794 16 C 5.516062 4.292821 4.648316 12.914420 2.574927 17 C 5.491365 3.696589 4.702686 12.206122 2.546351 18 C 1.376179 5.981980 7.749333 6.861573 4.432245 19 C 6.845843 5.213173 5.191359 14.210650 3.864400 20 C 6.826390 4.720843 5.237965 13.559329 3.841438 21 C 6.047910 2.196903 1.322916 12.271506 3.592772 22 C 2.313635 6.461946 7.933917 7.770541 4.805814 23 C 7.388281 5.367054 5.445428 14.481189 4.329588 24 C 2.452006 6.698613 8.599591 5.392199 5.541389 25 C 6.393934 1.322884 1.352374 11.729618 4.116151 26 C 3.740936 7.871557 9.663065 4.830548 6.827405 27 C 2.827270 6.512022 8.592600 4.832112 5.603645 28 C 4.874854 8.731699 10.591224 3.508915 7.926336 29 C 4.211895 7.523717 9.620648 3.510232 6.895713 30 C 5.068025 8.580331 10.576061 2.591131 7.960853 31 C 6.462643 9.712762 11.714663 1.162478 9.278433 32 H 3.327775 4.960949 6.080586 10.932832 2.142672 33 H 2.957528 2.728608 4.163990 9.442373 2.158854 34 H 4.052699 3.300425 3.916868 11.098573 2.193349 35 H 2.786642 5.283345 7.156323 9.301362 2.825793 36 H 4.056745 5.498585 6.956651 11.050945 2.763864 37 H 3.253721 6.380986 7.967312 10.130970 3.498647 38 H 3.779320 1.924603 4.053502 9.705158 1.932045 39 H 5.262975 3.549458 4.946778 11.503299 2.706995 40 H 7.578356 6.047558 5.742864 15.050587 4.727330 41 H 7.568412 5.299455 5.827944 13.969151 4.711576 42 H 6.398530 3.226009 2.151714 12.878675 4.001152 43 H 3.357428 7.319003 8.674746 7.741897 5.824654 44 H 7.098086 2.102356 2.148974 11.892326 4.950476 45 H 4.104288 8.276791 9.910749 5.632041 7.117884 46 H 2.445602 5.776147 7.936674 5.652445 4.823394 47 H 5.841747 9.677687 11.461525 3.490393 8.904950 48 H 4.841539 7.667973 9.824940 3.492913 7.224416 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637830 1.396221 3.624632 4.913289 18 C 3.671562 4.440620 5.902384 4.274316 2.218422 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740655 4.802542 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604566 6.108633 5.428064 22 C 3.911239 4.570733 6.186442 4.755028 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562505 7.038339 5.324941 3.581464 25 C 5.633628 3.474077 4.211847 6.558671 6.141967 26 C 6.165918 6.696790 8.332067 6.600577 4.727169 27 C 5.215386 5.817278 7.052350 5.366728 4.118161 28 C 7.356756 7.825341 9.435237 7.674185 5.974064 29 C 6.577237 7.084522 8.321776 6.637817 5.503192 30 C 7.538502 7.999597 9.435863 7.695185 6.303438 31 C 8.912709 9.321961 10.734803 9.000615 7.713839 32 H 1.094529 2.815320 2.630514 2.150944 2.107915 33 H 2.798941 1.093116 3.463061 4.145813 2.576951 34 H 2.761205 1.090013 2.831090 4.230371 3.117169 35 H 2.163891 4.179222 3.540493 1.090952 2.740789 36 H 2.170751 4.235655 2.695548 1.093017 3.440418 37 H 2.163320 4.699203 4.010185 1.093050 2.718603 38 H 3.219251 2.407960 2.730382 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635112 4.939404 40 H 5.147264 5.084137 3.426236 5.618058 6.463664 41 H 5.624587 5.710977 3.426277 5.385975 7.023881 42 H 5.083039 2.871312 3.912433 6.384235 5.611314 43 H 4.945782 5.447431 7.187877 5.796370 3.496763 44 H 6.481319 4.457014 5.009791 7.273817 6.979394 45 H 6.352779 6.869918 8.599332 6.909133 4.857631 46 H 4.561158 5.220618 6.206745 4.603893 3.709165 47 H 8.296820 8.726523 10.419200 8.650257 6.871340 48 H 7.040623 7.519424 8.571989 6.966013 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733844 4.287334 6.818535 4.491419 4.968080 22 C 6.653071 7.288284 1.372840 8.005439 8.554119 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791060 1.469612 9.261217 9.159367 25 C 4.869836 4.320255 7.246771 5.536076 5.045452 26 C 9.122212 9.148233 2.509675 10.487167 10.513420 27 C 8.110662 7.571628 2.480084 9.410866 8.942294 28 C 10.317350 10.141864 3.778320 11.674589 11.519786 29 C 9.431104 8.739464 3.759510 10.714069 10.099502 30 C 10.461355 9.964250 4.270471 11.783228 11.337538 31 C 11.806503 11.181530 5.699103 13.113771 12.544880 32 H 2.737056 3.849674 4.306281 3.965770 4.815733 33 H 4.135069 4.487945 3.618192 5.466190 5.743631 34 H 2.891709 4.126897 4.774081 4.169125 5.121122 35 H 4.555604 3.838187 4.085091 5.574608 4.989620 36 H 3.359767 2.996231 5.340807 4.140536 3.838754 37 H 4.536611 4.625542 4.294861 5.497354 5.570177 38 H 4.016866 2.900670 4.922070 5.071810 4.220002 39 H 3.351164 1.084190 6.602254 3.866676 2.148880 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662451 4.779952 7.091266 4.347829 5.340084 43 H 7.571427 8.327539 2.219110 8.913139 9.580143 44 H 5.756528 4.869183 7.952473 6.317569 5.499390 45 H 9.245035 9.539775 2.743338 10.612896 10.879458 46 H 7.347881 6.611964 2.666417 8.602752 7.970710 47 H 11.248737 11.171917 4.654449 12.614962 12.548745 48 H 9.771349 8.822325 4.627364 10.999190 10.148688 21 22 23 24 25 21 C 0.000000 22 C 6.866310 0.000000 23 C 5.035104 8.843286 0.000000 24 C 7.812737 2.537657 9.795541 0.000000 25 C 2.088218 7.656705 5.589193 7.941009 0.000000 26 C 8.862114 3.026625 11.096586 1.402549 9.064159 27 C 7.970287 3.773520 9.753606 1.402124 7.743898 28 C 9.899341 4.409308 12.200113 2.423995 9.888155 29 C 9.106698 4.955323 10.987207 2.424556 8.688669 30 C 10.014715 5.216018 12.155836 2.801070 9.721338 31 C 11.241179 6.621025 13.425784 4.229722 10.797900 32 H 4.930324 4.212156 4.836414 5.685530 6.023367 33 H 3.204258 3.815486 6.126466 4.642687 3.869750 34 H 2.645209 4.589939 5.111006 6.037928 4.133856 35 H 6.389541 4.861611 5.729208 4.885452 6.511145 36 H 6.128663 5.779461 4.317199 6.388263 6.558666 37 H 6.990751 4.636527 5.931936 5.352004 7.578436 38 H 3.677784 5.656131 5.121139 5.612109 3.142318 39 H 4.678436 7.270159 3.372959 7.412485 4.269609 40 H 4.999988 8.506775 2.161903 9.977064 6.282064 41 H 5.756053 9.426839 2.144175 9.832055 5.514579 42 H 1.081217 6.932723 5.129921 8.201127 3.147973 43 H 7.601862 1.080651 9.814568 2.947167 8.461391 44 H 3.133818 8.477063 6.176571 8.506095 1.081399 45 H 9.018501 2.730276 11.340661 2.164136 9.447378 46 H 7.359868 4.036577 8.847563 2.145798 7.026731 47 H 10.755713 5.070228 13.190909 3.407444 10.804828 48 H 9.430253 5.897189 11.140189 3.408207 8.785341 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805285 6.136961 8.072393 7.515523 8.387992 33 H 5.722960 4.951057 6.823951 6.188725 7.029345 34 H 7.064698 6.497830 8.284411 7.805283 8.616560 35 H 6.221874 4.672626 7.160952 5.858481 7.009827 36 H 7.681665 6.353234 8.739110 7.592256 8.704859 37 H 6.510081 5.542043 7.606038 6.792082 7.733693 38 H 6.935817 5.266522 7.790144 6.342466 7.536070 39 H 8.799225 7.013734 9.684895 8.089084 9.373515 40 H 11.144189 10.235132 12.380562 11.565760 12.578993 41 H 11.211396 9.484443 12.144828 10.563673 11.854746 42 H 9.182134 8.519841 10.299907 9.712314 10.546009 43 H 2.919661 4.319353 4.254878 5.319408 5.297121 44 H 9.628418 8.158952 10.340762 8.982302 10.048118 45 H 1.085005 3.403577 2.130621 3.873397 3.387962 46 H 3.392127 1.084216 3.872139 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346582 3.260660 0.000000 34 H 9.978175 2.602800 1.779958 0.000000 35 H 8.251227 3.058823 4.252120 4.736964 0.000000 36 H 9.983271 2.498963 4.712837 4.525493 1.776459 37 H 9.042113 2.476303 4.854054 4.871678 1.774444 38 H 8.703398 4.031756 2.589333 3.459933 3.477960 39 H 10.522057 4.307734 4.524259 4.585403 3.528857 40 H 13.936283 4.492662 6.144199 4.648948 6.446964 41 H 12.999044 5.794675 6.597298 6.122061 5.549815 42 H 11.818838 4.889795 3.589302 2.545014 6.822222 43 H 6.631458 5.145561 4.654386 5.370159 5.918755 44 H 11.027771 6.955231 4.763435 5.186011 7.107036 45 H 4.580328 6.837427 5.915325 7.075598 6.690435 46 H 4.597039 5.568303 4.474470 5.998719 3.809628 47 H 2.673509 8.950715 7.707088 9.120054 8.182348 48 H 2.674384 8.044780 6.687221 8.335685 6.072854 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812849 0.000000 39 H 3.147066 4.691987 2.415591 0.000000 40 H 4.946918 6.145436 6.049635 4.949997 0.000000 41 H 4.506564 6.274904 4.770413 2.500500 4.298466 42 H 6.392516 7.163947 4.507651 5.346109 4.635664 43 H 6.816075 5.598826 6.649540 8.330692 9.346439 44 H 7.242017 8.324910 3.666387 4.653240 7.098183 45 H 7.995486 6.727416 7.455549 9.302904 11.180906 46 H 5.518091 4.924045 4.365831 5.997866 9.479431 47 H 9.726759 8.522604 8.816962 10.741547 13.282994 48 H 7.835537 7.201502 6.436729 8.065951 11.908751 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472022 7.596040 0.000000 44 H 5.778459 4.165007 9.283875 0.000000 45 H 11.649220 9.215831 2.257397 10.094217 0.000000 46 H 8.466192 7.973278 4.789503 7.416768 4.295727 47 H 13.195569 11.108998 4.704657 11.264474 2.453954 48 H 10.508280 10.125146 6.341313 8.960238 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471022268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000001 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2836 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000393 -0.000002436 -0.000001974 2 9 0.000000363 -0.000001841 -0.000000414 3 9 -0.000000232 0.000001106 0.000000352 4 8 -0.000000084 0.000001019 0.000000341 5 7 -0.000000242 -0.000000803 0.000002606 6 7 0.000000313 -0.000000040 -0.000001326 7 7 0.000000222 0.000000387 0.000002877 8 7 0.000000092 -0.000000865 0.000004499 9 7 -0.000000274 0.000001991 -0.000000616 10 6 0.000000093 0.000000017 0.000000256 11 6 0.000000065 -0.000000333 -0.000001221 12 6 0.000000213 -0.000001006 0.000001093 13 6 -0.000000162 0.000000361 -0.000000128 14 6 -0.000000068 0.000000715 -0.000002351 15 6 0.000000161 -0.000000946 -0.000000965 16 6 -0.000000079 -0.000000747 0.000000214 17 6 -0.000000279 0.000001595 0.000000548 18 6 -0.000000104 -0.000001033 -0.000001477 19 6 0.000000274 -0.000000376 0.000000162 20 6 -0.000000536 0.000001819 0.000000600 21 6 0.000000178 -0.000001485 0.000003248 22 6 0.000000663 -0.000002261 -0.000001448 23 6 -0.000000110 0.000000940 0.000000036 24 6 0.000000256 -0.000000312 -0.000001166 25 6 -0.000000510 0.000000098 0.000004419 26 6 0.000000413 -0.000001055 -0.000001376 27 6 -0.000000189 0.000001024 -0.000001020 28 6 0.000000104 -0.000000510 -0.000001216 29 6 -0.000000189 0.000001566 -0.000000566 30 6 -0.000000012 0.000000914 -0.000001034 31 6 -0.000000569 0.000001321 -0.000000609 32 1 0.000000305 -0.000001033 -0.000001607 33 1 0.000000177 -0.000001167 0.000001200 34 1 0.000000305 -0.000002021 0.000000796 35 1 -0.000000241 0.000001665 -0.000001936 36 1 -0.000000131 0.000001292 -0.000002181 37 1 -0.000000036 0.000000600 -0.000003224 38 1 -0.000000334 0.000001347 0.000001524 39 1 -0.000000443 0.000002328 0.000000723 40 1 0.000000197 -0.000001190 -0.000000216 41 1 -0.000000586 0.000002837 0.000000743 42 1 0.000000317 -0.000002319 0.000002923 43 1 0.000000682 -0.000003063 -0.000001840 44 1 -0.000000327 0.000000927 0.000004977 45 1 0.000000447 -0.000002079 -0.000001815 46 1 -0.000000233 0.000001508 -0.000000587 47 1 0.000000253 -0.000001025 -0.000001488 48 1 -0.000000515 0.000002571 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000062 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -2.46D-11 DEPred=-2.37D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00216 0.00286 0.00366 0.00556 Eigenvalues --- 0.00565 0.00980 0.01253 0.01500 0.01575 Eigenvalues --- 0.01821 0.01926 0.01968 0.02071 0.02082 Eigenvalues --- 0.02136 0.02146 0.02166 0.02176 0.02195 Eigenvalues --- 0.02196 0.02209 0.02212 0.02239 0.02248 Eigenvalues --- 0.02257 0.02271 0.02278 0.02307 0.02475 Eigenvalues --- 0.02520 0.02619 0.02896 0.03250 0.03885 Eigenvalues --- 0.04885 0.04958 0.05520 0.05621 0.05696 Eigenvalues --- 0.05813 0.05859 0.06524 0.06675 0.06808 Eigenvalues --- 0.07522 0.08119 0.08542 0.09360 0.12413 Eigenvalues --- 0.14479 0.14742 0.15781 0.15970 0.16001 Eigenvalues --- 0.16003 0.16003 0.16006 0.16008 0.16019 Eigenvalues --- 0.16063 0.16081 0.16138 0.16918 0.17439 Eigenvalues --- 0.17732 0.18913 0.20251 0.21990 0.22347 Eigenvalues --- 0.22778 0.23098 0.23434 0.23894 0.24220 Eigenvalues --- 0.24417 0.24714 0.24939 0.25009 0.25053 Eigenvalues --- 0.25122 0.25734 0.25882 0.26597 0.27381 Eigenvalues --- 0.28647 0.28784 0.29642 0.30468 0.31460 Eigenvalues --- 0.32638 0.33061 0.34065 0.34448 0.34490 Eigenvalues --- 0.34530 0.34649 0.34821 0.35112 0.35237 Eigenvalues --- 0.35403 0.35417 0.35460 0.35516 0.35553 Eigenvalues --- 0.35613 0.35647 0.35815 0.35954 0.36029 Eigenvalues --- 0.36458 0.41306 0.42101 0.42505 0.42688 Eigenvalues --- 0.42999 0.44892 0.45167 0.45841 0.46230 Eigenvalues --- 0.46743 0.46931 0.47614 0.47707 0.47794 Eigenvalues --- 0.48733 0.49029 0.49390 0.50460 0.52912 Eigenvalues --- 0.53663 0.54236 0.56329 0.57026 0.61323 Eigenvalues --- 0.64439 0.66705 1.26694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.19182007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54516 0.45484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 -0.00000 0.00000 -0.00000 3.13354 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00000 0.00001 -1.02609 D63 1.92638 0.00000 0.00001 0.00001 0.00002 1.92640 D64 -1.24224 0.00000 0.00001 0.00001 0.00002 -1.24223 D65 -2.17900 0.00000 0.00001 0.00001 0.00002 -2.17898 D66 0.93556 0.00000 0.00001 0.00001 0.00002 0.93558 D67 -0.11186 0.00000 0.00001 0.00001 0.00002 -0.11184 D68 3.00270 0.00000 0.00001 0.00001 0.00002 3.00271 D69 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 -0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00001 -0.00000 0.00001 -3.13585 D87 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D89 -3.04989 0.00000 0.00005 -0.00000 0.00005 -3.04984 D90 0.09225 0.00000 0.00005 -0.00000 0.00005 0.09230 D91 0.09593 0.00000 0.00005 -0.00000 0.00005 0.09598 D92 -3.04511 0.00000 0.00005 -0.00000 0.00005 -3.04506 D93 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.771996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706924 2.571198 2 9 0 -3.564562 -1.105311 1.741172 3 9 0 -7.000142 -1.093514 -1.430071 4 8 0 -0.861771 0.275481 -1.258438 5 7 0 -2.122296 2.034144 0.721359 6 7 0 1.547172 -1.025372 0.236486 7 7 0 -1.818825 2.733222 -0.392184 8 7 0 -3.501144 3.733175 0.724257 9 7 0 8.640337 0.951429 -1.672320 10 6 0 -1.551566 -0.214004 -0.138224 11 6 0 -0.886397 -1.566809 0.263275 12 6 0 -1.423452 0.801864 1.019785 13 6 0 -3.028294 -0.454899 -0.473745 14 6 0 -0.802942 -2.518191 -0.931504 15 6 0 0.476646 -1.387768 0.874393 16 6 0 -3.962203 -0.885172 0.468910 17 6 0 -3.505777 -0.253414 -1.770219 18 6 0 2.647598 -0.971237 1.061107 19 6 0 -5.297948 -1.106797 0.179777 20 6 0 -4.837872 -0.462826 -2.111780 21 6 0 -3.127343 2.640805 1.370094 22 6 0 2.399822 -1.308867 2.368510 23 6 0 -5.713310 -0.886409 -1.124677 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675504 3.740230 -0.346810 26 6 0 5.121644 -0.596132 1.253093 27 6 0 4.007546 -0.140632 -0.839275 28 6 0 6.330154 -0.206246 0.701565 29 6 0 5.211347 0.250897 -1.402123 30 6 0 6.381968 0.221146 -0.632890 31 6 0 7.627022 0.623704 -1.206331 32 1 0 -1.531043 -2.011388 1.027981 33 1 0 -0.364661 1.030346 1.166959 34 1 0 -1.837357 0.404577 1.946593 35 1 0 -0.144506 -2.104963 -1.696933 36 1 0 -1.792996 -2.678371 -1.366041 37 1 0 -0.405641 -3.485389 -0.613011 38 1 0 -1.054407 1.230722 -1.320762 39 1 0 -2.797414 0.069851 -2.524666 40 1 0 -5.986398 -1.439279 0.947419 41 1 0 -5.196570 -0.303450 -3.122332 42 1 0 -3.541968 2.262170 2.294082 43 1 0 3.082637 -1.341146 3.205485 44 1 0 -2.695525 4.502741 -1.113360 45 1 0 5.102660 -0.931981 2.284637 46 1 0 3.095838 -0.119945 -1.425691 47 1 0 7.237109 -0.232930 1.296027 48 1 0 5.251789 0.581271 -2.434663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065158 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329192 8.708538 3.119299 4.802160 7 N 5.923249 4.725795 6.524352 2.776119 1.349364 8 N 7.145677 4.944602 6.338852 4.780483 2.188135 9 N 9.346871 12.839067 15.775457 9.535107 11.078639 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662772 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094627 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017735 4.299698 16 C 5.223070 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964929 4.387513 5.647976 19 C 6.529316 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651440 21 C 5.946707 3.789755 6.065034 4.199614 1.341273 22 C 1.711199 6.000738 10.140755 5.128636 5.859896 23 C 7.488702 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628517 11.122762 5.182874 6.602911 25 C 7.064440 5.350641 6.575792 4.015617 2.087523 26 C 4.701110 8.714795 12.425154 6.547424 7.725009 27 C 4.970870 8.057676 11.064639 4.905008 6.688812 28 C 6.075239 9.989720 13.528781 7.469770 8.744350 29 C 6.288261 9.419988 12.285303 6.074867 7.840374 30 C 6.762082 10.311601 13.470141 7.270902 8.800196 31 C 8.186766 11.701659 14.729319 8.496092 10.037656 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271459 3.889745 7.435385 2.588337 2.072547 34 H 3.395939 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951430 6.934984 2.524532 5.185750 36 H 4.785602 3.907395 5.443366 3.099032 5.164637 37 H 3.825298 4.602796 7.062301 3.843017 5.932344 38 H 5.198617 4.597105 6.384809 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932516 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850977 3.412646 6.090065 4.873478 2.130943 43 H 2.446807 6.810660 11.100096 6.172394 6.682424 44 H 7.999591 6.352466 7.067397 4.610144 3.128699 45 H 4.432395 8.685973 12.661081 7.041718 7.965032 46 H 4.899611 7.440490 10.142813 3.980830 6.039772 47 H 6.775535 10.845981 14.521417 8.507388 9.647194 48 H 7.111893 9.900011 12.406609 6.233189 8.151592 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686795 12.684528 0.000000 10 C 3.225043 2.970196 4.486084 10.372394 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418716 1.545763 13 C 4.665271 3.410804 4.381639 11.814029 1.533405 14 C 3.019229 5.375892 7.007240 10.087744 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292822 4.648323 12.914410 2.574927 17 C 5.491364 3.696591 4.702694 12.206118 2.546351 18 C 1.376179 5.981973 7.749322 6.861573 4.432243 19 C 6.845839 5.213174 5.191367 14.210642 3.864400 20 C 6.826390 4.720845 5.237974 13.559327 3.841438 21 C 6.047893 2.196903 1.322916 12.271453 3.592775 22 C 2.313636 6.461958 7.933925 7.770539 4.805820 23 C 7.388279 5.367056 5.445438 14.481185 4.329588 24 C 2.452006 6.698594 8.599567 5.392198 5.541383 25 C 6.393918 1.322885 1.352374 11.729562 4.116153 26 C 3.740934 7.871572 9.663077 4.830547 6.827409 27 C 2.827273 6.511953 8.592523 4.832112 5.603623 28 C 4.874852 8.731702 10.591222 3.508915 7.926337 29 C 4.211897 7.523644 9.620564 3.510231 6.895691 30 C 5.068025 8.580295 10.576015 2.591131 7.960842 31 C 6.462643 9.712720 11.714609 1.162478 9.278420 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957509 2.728609 4.163988 9.442336 2.158854 34 H 4.052685 3.300425 3.916868 11.098543 2.193349 35 H 2.786646 5.283346 7.156329 9.301376 2.825795 36 H 4.056750 5.498581 6.956654 11.050959 2.763861 37 H 3.253737 6.380985 7.967314 10.131002 3.498647 38 H 3.779311 1.924603 4.053504 9.705135 1.932045 39 H 5.262975 3.549459 4.946785 11.503296 2.706995 40 H 7.578352 6.047559 5.742871 15.050578 4.727331 41 H 7.568413 5.299457 5.827955 13.969153 4.711577 42 H 6.398514 3.226009 2.151714 12.878623 4.001156 43 H 3.357428 7.319018 8.674757 7.741893 5.824661 44 H 7.098070 2.102355 2.148974 11.892267 4.950476 45 H 4.104283 8.276837 9.910798 5.632042 7.117898 46 H 2.445607 5.776037 7.936560 5.652445 4.823358 47 H 5.841745 9.677709 11.461545 3.490392 8.904956 48 H 4.841542 7.667868 9.824822 3.492912 7.224385 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069024 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671562 4.440613 5.902383 4.274318 2.218421 19 C 4.436256 4.400037 2.450182 4.840667 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570741 6.186446 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562489 7.038335 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696798 8.332071 6.600568 4.727167 27 C 5.215389 5.817228 7.052334 5.366758 4.118163 28 C 7.356755 7.825341 9.435238 7.674182 5.974062 29 C 6.577240 7.084472 8.321761 6.637846 5.503193 30 C 7.538503 7.999571 9.435856 7.695198 6.303438 31 C 8.912710 9.321931 10.734795 9.000629 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576948 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635113 4.939406 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385979 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611312 43 H 4.945782 5.447441 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352773 6.869950 8.599342 6.909107 4.857627 46 H 4.561164 5.220542 6.206721 4.603943 3.709168 47 H 8.296817 8.726536 10.419206 8.650245 6.871339 48 H 7.040628 7.519356 8.571967 6.966055 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811439 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733850 4.287340 6.818524 4.491426 4.968087 22 C 6.653071 7.288289 1.372841 8.005439 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791060 1.469612 9.261213 9.159368 25 C 4.869840 4.320260 7.246763 5.536080 5.045457 26 C 9.122213 9.148239 2.509675 10.487168 10.513426 27 C 8.110647 7.571619 2.480084 9.410854 8.942288 28 C 10.317349 10.141868 3.778320 11.674589 11.519790 29 C 9.431089 8.739455 3.759510 10.714057 10.099496 30 C 10.461347 9.964247 4.270470 11.783221 11.337537 31 C 11.806493 11.181526 5.699103 13.113763 12.544879 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487946 3.618182 5.466190 5.743632 34 H 2.891706 4.126895 4.774073 4.169122 5.121120 35 H 4.555610 3.838196 4.085090 5.574616 4.989630 36 H 3.359772 2.996229 5.340808 4.140541 3.838754 37 H 4.536609 4.625542 4.294869 5.497353 5.570177 38 H 4.016866 2.900671 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662460 4.779960 7.091254 4.347838 5.340093 43 H 7.571429 8.327544 2.219110 8.913139 9.580148 44 H 5.756532 4.869187 7.952466 6.317573 5.499395 45 H 9.245042 9.539785 2.743337 10.612900 10.879466 46 H 7.347859 6.611946 2.666417 8.602735 7.970699 47 H 11.248740 11.171925 4.654449 12.614964 12.548753 48 H 9.771328 8.822310 4.627364 10.999174 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035112 8.843287 0.000000 24 C 7.812714 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589198 7.940988 0.000000 26 C 8.862124 3.026626 11.096589 1.402549 9.064174 27 C 7.970217 3.773518 9.753599 1.402124 7.743821 28 C 9.899338 4.409307 12.200115 2.423994 9.888156 29 C 9.106624 4.955321 10.987200 2.424555 8.688587 30 C 10.014673 5.216017 12.155833 2.801069 9.721295 31 C 11.241131 6.621023 13.425780 4.229721 10.797849 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815496 6.126466 4.642668 3.869750 34 H 2.645209 4.589945 5.111003 6.037913 4.133856 35 H 6.389545 4.861604 5.729218 4.885456 6.511150 36 H 6.128666 5.779458 4.317203 6.388268 6.558665 37 H 6.990753 4.636522 5.931935 5.352020 7.578438 38 H 3.677786 5.656142 5.121140 5.612101 3.142319 39 H 4.678442 7.270165 3.372959 7.412486 4.269614 40 H 4.999994 8.506774 2.161903 9.977059 6.282067 41 H 5.756060 9.426843 2.144175 9.832057 5.514585 42 H 1.081217 6.932728 5.129930 8.201104 3.147972 43 H 7.601871 1.080651 9.814570 2.947166 8.461405 44 H 3.133818 8.477073 6.176576 8.506073 1.081399 45 H 9.018544 2.730277 11.340666 2.164136 9.447428 46 H 7.359764 4.036575 8.847551 2.145799 7.026615 47 H 10.755729 5.070228 13.190914 3.407444 10.804852 48 H 9.430150 5.897187 11.140177 3.408207 8.785222 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072391 7.515527 8.387993 33 H 5.722971 4.950996 6.823951 6.188666 7.029314 34 H 7.064706 6.497785 8.284410 7.805238 8.616535 35 H 6.221861 4.672655 7.160945 5.858510 7.009838 36 H 7.681656 6.353259 8.739106 7.592281 8.704869 37 H 6.510072 5.542095 7.606039 6.792134 7.733720 38 H 6.935830 5.266480 7.790149 6.342424 7.536052 39 H 8.799232 7.013725 9.684901 8.089075 9.373514 40 H 11.144189 10.235121 12.380560 11.565748 12.578985 41 H 11.211403 9.484441 12.144834 10.563671 11.854748 42 H 9.182142 8.519774 10.299902 9.712243 10.545968 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628434 8.158873 10.340764 8.982215 10.048073 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346548 3.260660 0.000000 34 H 9.978147 2.602799 1.779958 0.000000 35 H 8.251240 3.058822 4.252117 4.736963 0.000000 36 H 9.983283 2.498965 4.712834 4.525492 1.776459 37 H 9.042143 2.476301 4.854053 4.871675 1.774444 38 H 8.703377 4.031756 2.589335 3.459933 3.477962 39 H 10.522055 4.307732 4.524261 4.585401 3.528864 40 H 13.936275 4.492660 6.144198 4.648945 6.446972 41 H 12.999045 5.794673 6.597300 6.122059 5.549826 42 H 11.818790 4.889799 3.589300 2.545015 6.822229 43 H 6.631454 5.145560 4.654399 5.370168 5.918747 44 H 11.027717 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837420 5.915364 7.075628 6.690406 46 H 4.597039 5.568310 4.474377 5.998653 3.809684 47 H 2.673509 8.950712 7.707103 9.120066 8.182332 48 H 2.674384 8.044787 6.687142 8.335624 6.072899 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946925 6.145434 6.049636 4.949997 0.000000 41 H 4.506564 6.274905 4.770414 2.500501 4.298466 42 H 6.392522 7.163950 4.507654 5.346116 4.635673 43 H 6.816071 5.598820 6.649553 8.330699 9.346438 44 H 7.242014 8.324911 3.666387 4.653244 7.098187 45 H 7.995461 6.727380 7.455579 9.302916 11.180909 46 H 5.518134 4.924126 4.365758 5.997849 9.479415 47 H 9.726746 8.522591 8.816978 10.741557 13.282995 48 H 7.835574 7.201573 6.436666 8.065937 11.908735 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472027 7.596048 0.000000 44 H 5.778465 4.165007 9.283889 0.000000 45 H 11.649227 9.215872 2.257403 10.094270 0.000000 46 H 8.466185 7.973183 4.789499 7.416647 4.295727 47 H 13.195577 11.109012 4.704658 11.264500 2.453955 48 H 10.508274 10.125049 6.341307 8.960111 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473889327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2715 1524. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000503 -0.000002525 -0.000001700 2 9 0.000000411 -0.000001889 -0.000000182 3 9 -0.000000122 0.000001128 0.000000349 4 8 -0.000000257 0.000001182 0.000000518 5 7 0.000000116 -0.000000730 0.000002311 6 7 0.000000080 -0.000000224 -0.000001147 7 7 -0.000000260 0.000000412 0.000003119 8 7 -0.000000145 -0.000000785 0.000004442 9 7 -0.000000367 0.000001929 -0.000000589 10 6 0.000000071 0.000000092 0.000000180 11 6 0.000000141 -0.000000324 -0.000001296 12 6 0.000000182 -0.000001107 0.000001147 13 6 0.000000069 0.000000361 0.000000205 14 6 -0.000000061 0.000000876 -0.000002234 15 6 0.000000270 -0.000000822 -0.000001403 16 6 -0.000000025 -0.000000650 -0.000000083 17 6 -0.000000443 0.000001594 0.000000345 18 6 0.000000229 -0.000000946 -0.000001470 19 6 -0.000000025 -0.000000400 -0.000000112 20 6 -0.000000426 0.000001835 0.000000623 21 6 0.000000111 -0.000001540 0.000003372 22 6 0.000000509 -0.000002221 -0.000001641 23 6 -0.000000153 0.000000874 0.000000260 24 6 0.000000139 -0.000000348 -0.000001189 25 6 0.000000045 0.000000017 0.000004159 26 6 0.000000170 -0.000001042 -0.000001479 27 6 -0.000000191 0.000000912 -0.000000726 28 6 0.000000112 -0.000000498 -0.000001163 29 6 -0.000000385 0.000001533 -0.000000712 30 6 -0.000000162 0.000000829 -0.000000872 31 6 -0.000000069 0.000001520 -0.000000808 32 1 0.000000251 -0.000001098 -0.000001578 33 1 0.000000162 -0.000001183 0.000001162 34 1 0.000000334 -0.000002007 0.000000851 35 1 -0.000000246 0.000001633 -0.000001940 36 1 -0.000000167 0.000001248 -0.000002208 37 1 0.000000015 0.000000568 -0.000003253 38 1 -0.000000292 0.000001233 0.000001494 39 1 -0.000000460 0.000002354 0.000000691 40 1 0.000000258 -0.000001176 -0.000000202 41 1 -0.000000548 0.000002843 0.000000785 42 1 0.000000314 -0.000002409 0.000002994 43 1 0.000000656 -0.000003044 -0.000001792 44 1 -0.000000403 0.000000993 0.000005008 45 1 0.000000471 -0.000002045 -0.000001782 46 1 -0.000000236 0.000001488 -0.000000614 47 1 0.000000280 -0.000000998 -0.000001487 48 1 -0.000000457 0.000002560 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000041 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= -2.36D-11 DEPred=-1.77D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00191 0.00293 0.00366 0.00567 Eigenvalues --- 0.00577 0.00981 0.01252 0.01509 0.01579 Eigenvalues --- 0.01822 0.01938 0.01977 0.02072 0.02081 Eigenvalues --- 0.02137 0.02146 0.02169 0.02177 0.02195 Eigenvalues --- 0.02198 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02258 0.02274 0.02280 0.02308 0.02478 Eigenvalues --- 0.02520 0.02620 0.02898 0.03228 0.03893 Eigenvalues --- 0.04909 0.04971 0.05528 0.05623 0.05699 Eigenvalues --- 0.05815 0.05865 0.06534 0.06678 0.06832 Eigenvalues --- 0.07563 0.08162 0.08554 0.09373 0.12521 Eigenvalues --- 0.14622 0.15057 0.15802 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16024 Eigenvalues --- 0.16073 0.16079 0.16155 0.16926 0.17474 Eigenvalues --- 0.17795 0.18949 0.20219 0.21992 0.22359 Eigenvalues --- 0.22768 0.23186 0.23450 0.23964 0.24237 Eigenvalues --- 0.24487 0.24713 0.24952 0.25010 0.25106 Eigenvalues --- 0.25171 0.25744 0.25882 0.26618 0.27402 Eigenvalues --- 0.28685 0.28800 0.29654 0.30646 0.31498 Eigenvalues --- 0.32659 0.33091 0.34321 0.34457 0.34500 Eigenvalues --- 0.34553 0.34738 0.34829 0.35122 0.35336 Eigenvalues --- 0.35408 0.35420 0.35475 0.35513 0.35556 Eigenvalues --- 0.35630 0.35665 0.35839 0.35966 0.36038 Eigenvalues --- 0.36593 0.41349 0.42100 0.42519 0.42899 Eigenvalues --- 0.43222 0.45059 0.45193 0.45834 0.46387 Eigenvalues --- 0.46772 0.47313 0.47627 0.47703 0.47886 Eigenvalues --- 0.48753 0.49125 0.49383 0.50429 0.52853 Eigenvalues --- 0.53589 0.54484 0.56400 0.57058 0.61377 Eigenvalues --- 0.64437 0.66797 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.48857124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47619 0.52381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.377917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706903 2.571201 2 9 0 -3.564566 -1.105324 1.741165 3 9 0 -7.000135 -1.093522 -1.430091 4 8 0 -0.861770 0.275498 -1.258427 5 7 0 -2.122311 2.034144 0.721376 6 7 0 1.547176 -1.025368 0.236485 7 7 0 -1.818837 2.733231 -0.392161 8 7 0 -3.501170 3.733166 0.724275 9 7 0 8.640348 0.951389 -1.672337 10 6 0 -1.551567 -0.213996 -0.138218 11 6 0 -0.886394 -1.566801 0.263275 12 6 0 -1.423462 0.801866 1.019797 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802936 -2.518178 -0.931508 15 6 0 0.476649 -1.387758 0.874394 16 6 0 -3.962204 -0.885178 0.468903 17 6 0 -3.505772 -0.253404 -1.770220 18 6 0 2.647602 -0.971229 1.061106 19 6 0 -5.297947 -1.106808 0.179763 20 6 0 -4.837865 -0.462819 -2.111788 21 6 0 -3.127366 2.640794 1.370108 22 6 0 2.399823 -1.308849 2.368512 23 6 0 -5.713305 -0.886413 -1.124690 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675523 3.740233 -0.346787 26 6 0 5.121644 -0.596104 1.253099 27 6 0 4.007558 -0.140669 -0.839290 28 6 0 6.330156 -0.206228 0.701567 29 6 0 5.211360 0.250849 -1.402141 30 6 0 6.381976 0.221126 -0.632900 31 6 0 7.627032 0.623673 -1.206345 32 1 0 -1.531038 -2.011385 1.027979 33 1 0 -0.364673 1.030352 1.166976 34 1 0 -1.837369 0.404572 1.946601 35 1 0 -0.144503 -2.104944 -1.696936 36 1 0 -1.792990 -2.678360 -1.366044 37 1 0 -0.405630 -3.485375 -0.613020 38 1 0 -1.054409 1.230739 -1.320746 39 1 0 -2.797408 0.069869 -2.524663 40 1 0 -5.986398 -1.439298 0.947401 41 1 0 -5.196560 -0.303438 -3.122339 42 1 0 -3.541995 2.262151 2.294090 43 1 0 3.082638 -1.341125 3.205487 44 1 0 -2.695544 4.502749 -1.113332 45 1 0 5.102655 -0.931921 2.284652 46 1 0 3.095853 -0.120003 -1.425712 47 1 0 7.237107 -0.232891 1.296036 48 1 0 5.251808 0.581194 -2.434691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602953 4.267239 6.291518 0.000000 5 N 5.065146 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708538 3.119300 4.802173 7 N 5.923235 4.725797 6.524352 2.776120 1.349364 8 N 7.145666 4.944600 6.338845 4.780482 2.188135 9 N 9.346872 12.839081 15.775457 9.535114 11.078676 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662761 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094623 6.378361 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535797 6.250719 9.964930 4.387511 5.647986 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946697 3.789753 6.065028 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128629 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628526 11.122762 5.182875 6.602929 25 C 7.064427 5.350642 6.575789 4.015616 2.087523 26 C 4.701110 8.714801 12.425154 6.547419 7.725013 27 C 4.970871 8.057690 11.064640 4.905020 6.688855 28 C 6.075239 9.989728 13.528780 7.469768 8.744361 29 C 6.288261 9.420003 12.285305 6.074880 7.840420 30 C 6.762083 10.311613 13.470141 7.270908 8.800227 31 C 8.186767 11.701672 14.729319 8.496100 10.037690 32 H 2.769124 2.337695 6.065938 3.302334 4.099990 33 H 3.271444 3.889746 7.435385 2.588337 2.072547 34 H 3.395931 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951425 6.934974 2.524533 5.185750 36 H 4.785606 3.907387 5.443360 3.099037 5.164637 37 H 3.825309 4.602794 7.062299 3.843017 5.932344 38 H 5.198606 4.597105 6.384809 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322140 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850969 3.412641 6.090056 4.873476 2.130943 43 H 2.446807 6.810666 11.100099 6.172386 6.682421 44 H 7.999577 6.352467 7.067395 4.610144 3.128699 45 H 4.432395 8.685976 12.661080 7.041707 7.965018 46 H 4.899612 7.440507 10.142816 3.980852 6.039832 47 H 6.775534 10.845987 14.521415 8.507382 9.647196 48 H 7.111894 9.900028 12.406610 6.233208 8.151653 6 7 8 9 10 6 N 0.000000 7 N 5.084516 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686832 12.684578 0.000000 10 C 3.225048 2.970197 4.486082 10.372405 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574499 2.424895 3.605097 10.418743 1.545763 13 C 4.665273 3.410805 4.381635 11.814036 1.533405 14 C 3.019224 5.375894 7.007238 10.087732 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292824 4.648319 12.914418 2.574927 17 C 5.491364 3.696591 4.702687 12.206119 2.546351 18 C 1.376179 5.981979 7.749334 6.861573 4.432245 19 C 6.845842 5.213175 5.191362 14.210648 3.864400 20 C 6.826389 4.720846 5.237967 13.559327 3.841438 21 C 6.047908 2.196904 1.322915 12.271498 3.592773 22 C 2.313635 6.461952 7.933924 7.770539 4.805817 23 C 7.388280 5.367057 5.445431 14.481187 4.329588 24 C 2.452006 6.698610 8.599589 5.392199 5.541389 25 C 6.393930 1.322884 1.352374 11.729607 4.116152 26 C 3.740935 7.871571 9.663083 4.830547 6.827409 27 C 2.827272 6.511997 8.592574 4.832112 5.603637 28 C 4.874853 8.731709 10.591238 3.508915 7.926339 29 C 4.211896 7.523692 9.620621 3.510231 6.895706 30 C 5.068025 8.580324 10.576055 2.591131 7.960851 31 C 6.462643 9.712753 11.714655 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957526 2.728608 4.163989 9.442369 2.158854 34 H 4.052699 3.300425 3.916868 11.098571 2.193349 35 H 2.786642 5.283348 7.156326 9.301365 2.825794 36 H 4.056746 5.498585 6.956650 11.050948 2.763862 37 H 3.253727 6.380987 7.967312 10.130980 3.498647 38 H 3.779316 1.924604 4.053503 9.705152 1.932045 39 H 5.262973 3.549459 4.946779 11.503296 2.706995 40 H 7.578355 6.047560 5.742867 15.050585 4.727331 41 H 7.568411 5.299457 5.827946 13.969149 4.711577 42 H 6.398529 3.226009 2.151714 12.878669 4.001153 43 H 3.357428 7.319010 8.674755 7.741894 5.824658 44 H 7.098081 2.102355 2.148974 11.892313 4.950476 45 H 4.104285 8.276819 9.910784 5.632042 7.117892 46 H 2.445605 5.776101 7.936628 5.652445 4.823379 47 H 5.841746 9.677707 11.461550 3.490393 8.904956 48 H 4.841541 7.667934 9.824898 3.492912 7.224405 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218421 19 C 4.436256 4.400037 2.450182 4.840662 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165781 21 C 4.893965 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936318 5.562505 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141967 26 C 6.165917 6.696802 8.332070 6.600570 4.727168 27 C 5.215387 5.817263 7.052344 5.366741 4.118162 28 C 7.356755 7.825350 9.435240 7.674180 5.974063 29 C 6.577238 7.084508 8.321770 6.637828 5.503193 30 C 7.538502 7.999595 9.435862 7.695188 6.303438 31 C 8.912709 9.321958 10.734801 9.000618 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761205 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730382 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912434 6.384235 5.611316 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352775 6.869940 8.599339 6.909118 4.857628 46 H 4.561161 5.220590 6.206734 4.603915 3.709167 47 H 8.296818 8.726539 10.419206 8.650248 6.871339 48 H 7.040626 7.519402 8.571980 6.966031 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287334 6.818537 4.491421 4.968080 22 C 6.653074 7.288287 1.372841 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791060 1.469612 9.261217 9.159367 25 C 4.869839 4.320257 7.246771 5.536079 5.045454 26 C 9.122216 9.148236 2.509675 10.487170 10.513423 27 C 8.110657 7.571623 2.480084 9.410861 8.942289 28 C 10.317353 10.141866 3.778320 11.674592 11.519787 29 C 9.431099 8.739459 3.759510 10.714064 10.099497 30 C 10.461354 9.964248 4.270471 11.783226 11.337536 31 C 11.806501 11.181527 5.699103 13.113769 12.544878 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618194 5.466190 5.743632 34 H 2.891707 4.126895 4.774085 4.169123 5.121120 35 H 4.555604 3.838190 4.085089 5.574609 4.989622 36 H 3.359765 2.996230 5.340806 4.140533 3.838752 37 H 4.536607 4.625542 4.294863 5.497350 5.570176 38 H 4.016866 2.900670 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662453 4.779953 7.091269 4.347830 5.340084 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756531 4.869185 7.952472 6.317572 5.499393 45 H 9.245042 9.539780 2.743337 10.612901 10.879462 46 H 7.347872 6.611954 2.666417 8.602744 7.970703 47 H 11.248742 11.171921 4.654449 12.614966 12.548749 48 H 9.771341 8.822317 4.627364 10.999183 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035105 8.843289 0.000000 24 C 7.812737 2.537657 9.795541 0.000000 25 C 2.088218 7.656710 5.589195 7.941006 0.000000 26 C 8.862132 3.026625 11.096588 1.402549 9.064175 27 C 7.970264 3.773519 9.753602 1.402124 7.743870 28 C 9.899354 4.409307 12.200115 2.423995 9.888167 29 C 9.106676 4.955322 10.987203 2.424555 8.688641 30 C 10.014710 5.216017 12.155834 2.801070 9.721330 31 C 11.241173 6.621023 13.425782 4.229721 10.797890 32 H 4.930324 4.212155 4.836415 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642688 3.869750 34 H 2.645209 4.589947 5.111003 6.037931 4.133856 35 H 6.389543 4.861607 5.729209 4.885451 6.511149 36 H 6.128661 5.779459 4.317197 6.388263 6.558665 37 H 6.990751 4.636525 5.931933 5.352008 7.578437 38 H 3.677785 5.656134 5.121140 5.612107 3.142319 39 H 4.678436 7.270161 3.372959 7.412484 4.269610 40 H 4.999989 8.506779 2.161903 9.977065 6.282066 41 H 5.756053 9.426841 2.144175 9.832054 5.514580 42 H 1.081217 6.932733 5.129922 8.201128 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461399 44 H 3.133818 8.477068 6.176574 8.506091 1.081399 45 H 9.018533 2.730276 11.340665 2.164136 9.447410 46 H 7.359828 4.036576 8.847556 2.145799 7.026683 47 H 10.755736 5.070227 13.190913 3.407444 10.804851 48 H 9.430217 5.897188 11.140182 3.408207 8.785297 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722975 4.951039 6.823962 6.188709 7.029343 34 H 7.064712 6.497818 8.284422 7.805272 8.616560 35 H 6.221865 4.672637 7.160945 5.858492 7.009829 36 H 7.681658 6.353244 8.739105 7.592265 8.704860 37 H 6.510072 5.542065 7.606034 6.792103 7.733701 38 H 6.935825 5.266505 7.790149 6.342450 7.536065 39 H 8.799227 7.013727 9.684896 8.089077 9.373513 40 H 11.144192 10.235128 12.380565 11.565756 12.578992 41 H 11.211398 9.484439 12.144829 10.563669 11.854744 42 H 9.182153 8.519821 10.299922 9.712295 10.546006 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628433 8.158922 10.340773 8.982271 10.048108 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346579 3.260658 0.000000 34 H 9.978174 2.602797 1.779958 0.000000 35 H 8.251229 3.058823 4.252122 4.736964 0.000000 36 H 9.983274 2.498964 4.712836 4.525490 1.776459 37 H 9.042122 2.476301 4.854055 4.871676 1.774444 38 H 8.703393 4.031756 2.589334 3.459933 3.477963 39 H 10.522054 4.307735 4.524260 4.585401 3.528860 40 H 13.936282 4.492662 6.144199 4.648946 6.446964 41 H 12.999042 5.794677 6.597299 6.122059 5.549818 42 H 11.818833 4.889795 3.589302 2.545014 6.822225 43 H 6.631456 5.145561 4.654394 5.370170 5.918751 44 H 11.027759 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837423 5.915352 7.075622 6.690418 46 H 4.597039 5.568307 4.474437 5.998696 3.809653 47 H 2.673509 8.950713 7.707107 9.120072 8.182336 48 H 2.674384 8.044783 6.687196 8.335666 6.072873 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691988 2.415591 0.000000 40 H 4.946915 6.145431 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770414 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346109 4.635666 43 H 6.816073 5.598823 6.649544 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653241 7.098187 45 H 7.995471 6.727394 7.455564 9.302908 11.180911 46 H 5.518110 4.924082 4.365798 5.997855 9.479424 47 H 9.726749 8.522592 8.816973 10.741550 13.282999 48 H 7.835552 7.201532 6.436704 8.065942 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472025 7.596052 0.000000 44 H 5.778462 4.165007 9.283881 0.000000 45 H 11.649222 9.215865 2.257400 10.094249 0.000000 46 H 8.466186 7.973243 4.789501 7.416717 4.295727 47 H 13.195571 11.109023 4.704657 11.264497 2.453954 48 H 10.508274 10.125115 6.341310 8.960189 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469751632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 811 235. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000538 -0.000002492 -0.000001834 2 9 0.000000341 -0.000001822 -0.000000485 3 9 -0.000000303 0.000001104 0.000000315 4 8 -0.000000235 0.000001186 0.000000486 5 7 0.000000016 -0.000000933 0.000002604 6 7 0.000000177 -0.000000131 -0.000001251 7 7 -0.000000104 0.000000225 0.000003063 8 7 0.000000090 -0.000000876 0.000004299 9 7 -0.000000311 0.000001969 -0.000000607 10 6 -0.000000052 0.000000014 0.000000179 11 6 0.000000075 -0.000000254 -0.000001245 12 6 0.000000135 -0.000001017 0.000001117 13 6 -0.000000190 0.000000328 0.000000145 14 6 -0.000000066 0.000000825 -0.000002248 15 6 0.000000148 -0.000000960 -0.000001237 16 6 0.000000187 -0.000000664 0.000000093 17 6 -0.000000244 0.000001578 0.000000596 18 6 0.000000156 -0.000001008 -0.000001332 19 6 0.000000208 -0.000000390 0.000000120 20 6 -0.000000374 0.000001874 0.000000497 21 6 0.000000232 -0.000001446 0.000003184 22 6 0.000000543 -0.000002236 -0.000001619 23 6 -0.000000188 0.000000879 0.000000193 24 6 0.000000116 -0.000000343 -0.000001212 25 6 -0.000000421 0.000000368 0.000004371 26 6 0.000000316 -0.000001072 -0.000001428 27 6 -0.000000149 0.000000985 -0.000000842 28 6 0.000000162 -0.000000463 -0.000001318 29 6 -0.000000230 0.000001565 -0.000000617 30 6 -0.000000118 0.000000854 -0.000000905 31 6 -0.000000343 0.000001413 -0.000000687 32 1 0.000000273 -0.000001065 -0.000001617 33 1 0.000000188 -0.000001169 0.000001174 34 1 0.000000352 -0.000002013 0.000000806 35 1 -0.000000230 0.000001646 -0.000001951 36 1 -0.000000149 0.000001259 -0.000002199 37 1 0.000000013 0.000000567 -0.000003243 38 1 -0.000000275 0.000001247 0.000001486 39 1 -0.000000476 0.000002337 0.000000680 40 1 0.000000198 -0.000001181 -0.000000215 41 1 -0.000000586 0.000002839 0.000000746 42 1 0.000000343 -0.000002405 0.000002962 43 1 0.000000645 -0.000003034 -0.000001815 44 1 -0.000000352 0.000000933 0.000004996 45 1 0.000000454 -0.000002077 -0.000001792 46 1 -0.000000268 0.000001504 -0.000000597 47 1 0.000000243 -0.000001024 -0.000001507 48 1 -0.000000483 0.000002577 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000033 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -9.09D-13 DEPred=-1.38D-11 R= 6.60D-02 Trust test= 6.60D-02 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00229 0.00281 0.00365 0.00544 Eigenvalues --- 0.00557 0.00979 0.01246 0.01494 0.01576 Eigenvalues --- 0.01822 0.01915 0.01960 0.02071 0.02082 Eigenvalues --- 0.02136 0.02146 0.02163 0.02175 0.02195 Eigenvalues --- 0.02196 0.02208 0.02212 0.02238 0.02247 Eigenvalues --- 0.02258 0.02271 0.02278 0.02307 0.02472 Eigenvalues --- 0.02519 0.02621 0.02896 0.03250 0.03878 Eigenvalues --- 0.04856 0.04953 0.05517 0.05619 0.05696 Eigenvalues --- 0.05808 0.05861 0.06507 0.06673 0.06806 Eigenvalues --- 0.07515 0.08075 0.08532 0.09354 0.12319 Eigenvalues --- 0.14264 0.14656 0.15783 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16019 Eigenvalues --- 0.16054 0.16082 0.16132 0.16908 0.17442 Eigenvalues --- 0.17725 0.18881 0.20228 0.21987 0.22359 Eigenvalues --- 0.22766 0.23097 0.23447 0.23861 0.24230 Eigenvalues --- 0.24437 0.24710 0.24946 0.25010 0.25073 Eigenvalues --- 0.25135 0.25742 0.25879 0.26615 0.27383 Eigenvalues --- 0.28637 0.28754 0.29642 0.30472 0.31412 Eigenvalues --- 0.32602 0.33024 0.34185 0.34446 0.34486 Eigenvalues --- 0.34535 0.34678 0.34818 0.35044 0.35184 Eigenvalues --- 0.35400 0.35418 0.35459 0.35518 0.35554 Eigenvalues --- 0.35620 0.35653 0.35809 0.35943 0.36029 Eigenvalues --- 0.36526 0.41246 0.42068 0.42488 0.42705 Eigenvalues --- 0.42982 0.44888 0.45108 0.45843 0.46285 Eigenvalues --- 0.46762 0.47015 0.47614 0.47709 0.47775 Eigenvalues --- 0.48722 0.49054 0.49420 0.50434 0.52891 Eigenvalues --- 0.53706 0.54242 0.56352 0.56997 0.61220 Eigenvalues --- 0.64433 0.66828 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.79472101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50281 0.49719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.787046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706909 2.571201 2 9 0 -3.564565 -1.105320 1.741168 3 9 0 -7.000137 -1.093519 -1.430084 4 8 0 -0.861770 0.275491 -1.258430 5 7 0 -2.122305 2.034144 0.721369 6 7 0 1.547174 -1.025370 0.236485 7 7 0 -1.818832 2.733227 -0.392170 8 7 0 -3.501161 3.733169 0.724266 9 7 0 8.640344 0.951404 -1.672332 10 6 0 -1.551567 -0.213999 -0.138220 11 6 0 -0.886395 -1.566804 0.263276 12 6 0 -1.423458 0.801865 1.019793 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802939 -2.518183 -0.931505 15 6 0 0.476648 -1.387761 0.874394 16 6 0 -3.962204 -0.885176 0.468906 17 6 0 -3.505774 -0.253408 -1.770220 18 6 0 2.647600 -0.971232 1.061106 19 6 0 -5.297947 -1.106804 0.179768 20 6 0 -4.837868 -0.462822 -2.111785 21 6 0 -3.127358 2.640799 1.370102 22 6 0 2.399823 -1.308854 2.368512 23 6 0 -5.713306 -0.886412 -1.124686 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675515 3.740232 -0.346796 26 6 0 5.121645 -0.596118 1.253095 27 6 0 4.007553 -0.140652 -0.839284 28 6 0 6.330156 -0.206238 0.701565 29 6 0 5.211354 0.250870 -1.402133 30 6 0 6.381973 0.221134 -0.632897 31 6 0 7.627028 0.623685 -1.206340 32 1 0 -1.531039 -2.011386 1.027981 33 1 0 -0.364669 1.030349 1.166970 34 1 0 -1.837366 0.404574 1.946598 35 1 0 -0.144504 -2.104952 -1.696934 36 1 0 -1.792993 -2.678365 -1.366041 37 1 0 -0.405634 -3.485381 -0.613015 38 1 0 -1.054407 1.230732 -1.320751 39 1 0 -2.797410 0.069863 -2.524664 40 1 0 -5.986398 -1.439292 0.947407 41 1 0 -5.196563 -0.303442 -3.122337 42 1 0 -3.541986 2.262158 2.294085 43 1 0 3.082638 -1.341130 3.205487 44 1 0 -2.695536 4.502746 -1.113343 45 1 0 5.102658 -0.931950 2.284644 46 1 0 3.095846 -0.119975 -1.425703 47 1 0 7.237109 -0.232911 1.296030 48 1 0 5.251799 0.581228 -2.434679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065150 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708538 3.119299 4.802168 7 N 5.923240 4.725797 6.524353 2.776119 1.349364 8 N 7.145670 4.944602 6.338847 4.780482 2.188135 9 N 9.346872 12.839076 15.775457 9.535111 11.078662 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662765 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964929 4.387511 5.647982 19 C 6.529319 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651439 21 C 5.946701 3.789755 6.065030 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128630 5.859895 23 C 7.488703 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628523 11.122762 5.182874 6.602922 25 C 7.064432 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714800 12.425154 6.547421 7.725013 27 C 4.970870 8.057684 11.064639 4.905014 6.688837 28 C 6.075239 9.989726 13.528780 7.469769 8.744358 29 C 6.288261 9.419997 12.285303 6.074874 7.840401 30 C 6.762082 10.311608 13.470140 7.270905 8.800215 31 C 8.186767 11.701667 14.729318 8.496096 10.037677 32 H 2.769123 2.337695 6.065937 3.302333 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303301 6.348265 3.352709 2.058610 35 H 4.378572 4.951426 6.934977 2.524533 5.185750 36 H 4.785605 3.907389 5.443362 3.099036 5.164636 37 H 3.825305 4.602794 7.062299 3.843017 5.932344 38 H 5.198609 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322140 3.853687 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850973 3.412644 6.090059 4.873476 2.130944 43 H 2.446807 6.810664 11.100098 6.172388 6.682421 44 H 7.999582 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685976 12.661081 7.041711 7.965026 46 H 4.899612 7.440500 10.142814 3.980841 6.039806 47 H 6.775534 10.845986 14.521416 8.507385 9.647197 48 H 7.111894 9.900021 12.406609 6.233199 8.151627 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686817 12.684559 0.000000 10 C 3.225046 2.970196 4.486083 10.372401 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418733 1.545763 13 C 4.665272 3.410804 4.381636 11.814033 1.533405 14 C 3.019226 5.375893 7.007238 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648321 12.914415 2.574927 17 C 5.491364 3.696591 4.702689 12.206118 2.546351 18 C 1.376179 5.981976 7.749330 6.861573 4.432244 19 C 6.845841 5.213176 5.191365 14.210646 3.864400 20 C 6.826390 4.720846 5.237969 13.559326 3.841438 21 C 6.047903 2.196903 1.322916 12.271482 3.592774 22 C 2.313635 6.461953 7.933924 7.770539 4.805818 23 C 7.388279 5.367057 5.445433 14.481186 4.329588 24 C 2.452006 6.698603 8.599581 5.392199 5.541386 25 C 6.393925 1.322884 1.352374 11.729589 4.116152 26 C 3.740935 7.871572 9.663082 4.830547 6.827410 27 C 2.827272 6.511977 8.592552 4.832112 5.603631 28 C 4.874853 8.731707 10.591234 3.508915 7.926339 29 C 4.211897 7.523671 9.620597 3.510231 6.895700 30 C 5.068025 8.580312 10.576039 2.591131 7.960847 31 C 6.462643 9.712740 11.714637 1.162478 9.278426 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957520 2.728608 4.163989 9.442358 2.158854 34 H 4.052695 3.300425 3.916868 11.098561 2.193349 35 H 2.786643 5.283347 7.156327 9.301369 2.825795 36 H 4.056747 5.498583 6.956651 11.050952 2.763861 37 H 3.253731 6.380986 7.967313 10.130988 3.498647 38 H 3.779314 1.924603 4.053503 9.705145 1.932045 39 H 5.262974 3.549459 4.946780 11.503295 2.706995 40 H 7.578354 6.047561 5.742869 15.050582 4.727331 41 H 7.568412 5.299457 5.827948 13.969150 4.711577 42 H 6.398524 3.226009 2.151714 12.878653 4.001154 43 H 3.357428 7.319011 8.674755 7.741893 5.824659 44 H 7.098076 2.102355 2.148974 11.892294 4.950476 45 H 4.104284 8.276828 9.910793 5.632042 7.117895 46 H 2.445607 5.776072 7.936598 5.652445 4.823370 47 H 5.841745 9.677709 11.461551 3.490393 8.904957 48 H 4.841542 7.667905 9.824865 3.492912 7.224396 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570740 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562500 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696802 8.332071 6.600569 4.727167 27 C 5.215388 5.817249 7.052339 5.366748 4.118163 28 C 7.356755 7.825348 9.435239 7.674180 5.974063 29 C 6.577239 7.084494 8.321766 6.637836 5.503193 30 C 7.538502 7.999587 9.435859 7.695192 6.303438 31 C 8.912709 9.321948 10.734799 9.000623 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352774 6.869946 8.599341 6.909112 4.857627 46 H 4.561162 5.220570 6.206728 4.603928 3.709168 47 H 8.296817 8.726540 10.419206 8.650246 6.871339 48 H 7.040627 7.519383 8.571974 6.966042 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287336 6.818532 4.491423 4.968082 22 C 6.653074 7.288288 1.372841 8.005441 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261215 9.159367 25 C 4.869840 4.320257 7.246767 5.536080 5.045455 26 C 9.122215 9.148237 2.509675 10.487170 10.513424 27 C 8.110653 7.571620 2.480084 9.410858 8.942288 28 C 10.317352 10.141866 3.778320 11.674591 11.519788 29 C 9.431095 8.739457 3.759510 10.714061 10.099496 30 C 10.461351 9.964247 4.270471 11.783224 11.337536 31 C 11.806498 11.181526 5.699103 13.113767 12.544878 32 H 2.737055 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121119 35 H 4.555606 3.838192 4.085089 5.574611 4.989625 36 H 3.359766 2.996230 5.340807 4.140535 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662455 4.779954 7.091264 4.347832 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580147 44 H 5.756532 4.869186 7.952469 6.317574 5.499394 45 H 9.245043 9.539782 2.743337 10.612901 10.879464 46 H 7.347866 6.611950 2.666417 8.602740 7.970700 47 H 11.248742 11.171922 4.654449 12.614966 12.548750 48 H 9.771335 8.822313 4.627364 10.999179 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812729 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589197 7.940998 0.000000 26 C 8.862131 3.026625 11.096589 1.402549 9.064176 27 C 7.970245 3.773519 9.753600 1.402124 7.743849 28 C 9.899350 4.409307 12.200115 2.423994 9.888164 29 C 9.106655 4.955322 10.987201 2.424555 8.688618 30 C 10.014697 5.216017 12.155833 2.801070 9.721316 31 C 11.241158 6.621023 13.425781 4.229721 10.797873 32 H 4.930325 4.212155 4.836414 5.685530 6.023367 33 H 3.204257 3.815493 6.126466 4.642681 3.869750 34 H 2.645209 4.589947 5.111002 6.037925 4.133856 35 H 6.389544 4.861606 5.729212 4.885453 6.511149 36 H 6.128663 5.779459 4.317199 6.388265 6.558665 37 H 6.990752 4.636525 5.931933 5.352013 7.578437 38 H 3.677785 5.656136 5.121140 5.612104 3.142318 39 H 4.678437 7.270162 3.372959 7.412484 4.269611 40 H 4.999992 8.506777 2.161903 9.977063 6.282068 41 H 5.756055 9.426842 2.144175 9.832055 5.514582 42 H 1.081217 6.932732 5.129924 8.201120 3.147972 43 H 7.601871 1.080651 9.814571 2.947166 8.461399 44 H 3.133818 8.477068 6.176576 8.506083 1.081399 45 H 9.018541 2.730277 11.340666 2.164136 9.447419 46 H 7.359800 4.036575 8.847553 2.145799 7.026652 47 H 10.755737 5.070228 13.190913 3.407444 10.804853 48 H 9.430189 5.897188 11.140179 3.408207 8.785264 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387993 33 H 5.722976 4.951022 6.823960 6.188692 7.029333 34 H 7.064712 6.497806 8.284419 7.805259 8.616552 35 H 6.221863 4.672645 7.160945 5.858500 7.009832 36 H 7.681656 6.353250 8.739105 7.592272 8.704864 37 H 6.510071 5.542078 7.606035 6.792116 7.733709 38 H 6.935827 5.266493 7.790149 6.342438 7.536059 39 H 8.799229 7.013725 9.684898 8.089075 9.373512 40 H 11.144192 10.235125 12.380564 11.565753 12.578989 41 H 11.211400 9.484439 12.144831 10.563669 11.854745 42 H 9.182152 8.519803 10.299917 9.712275 10.545993 43 H 2.919662 4.319350 4.254877 5.319404 5.297119 44 H 9.628434 8.158899 10.340770 8.982246 10.048094 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346568 3.260658 0.000000 34 H 9.978165 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736964 0.000000 36 H 9.983278 2.498964 4.712835 4.525490 1.776459 37 H 9.042130 2.476301 4.854055 4.871676 1.774444 38 H 8.703386 4.031756 2.589334 3.459933 3.477963 39 H 10.522053 4.307735 4.524260 4.585401 3.528862 40 H 13.936279 4.492661 6.144198 4.648945 6.446966 41 H 12.999042 5.794676 6.597299 6.122058 5.549821 42 H 11.818818 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654394 5.370169 5.918750 44 H 11.027742 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837421 5.915359 7.075627 6.690412 46 H 4.597039 5.568309 4.474412 5.998678 3.809667 47 H 2.673509 8.950713 7.707108 9.120072 8.182334 48 H 2.674384 8.044785 6.687175 8.335650 6.072884 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415591 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770414 2.500501 4.298466 42 H 6.392517 7.163948 4.507653 5.346111 4.635669 43 H 6.816072 5.598823 6.649545 8.330696 9.346442 44 H 7.242015 8.324911 3.666387 4.653242 7.098188 45 H 7.995466 6.727387 7.455570 9.302911 11.180911 46 H 5.518121 4.924102 4.365779 5.997851 9.479420 47 H 9.726747 8.522590 8.816975 10.741553 13.282998 48 H 7.835562 7.201550 6.436687 8.065939 11.908740 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596051 0.000000 44 H 5.778463 4.165007 9.283882 0.000000 45 H 11.649224 9.215872 2.257401 10.094259 0.000000 46 H 8.466184 7.973218 4.789500 7.416685 4.295727 47 H 13.195573 11.109023 4.704658 11.264500 2.453955 48 H 10.508273 10.125088 6.341308 8.960154 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471456052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3360 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2544 972. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000591 -0.000002460 -0.000001799 2 9 0.000000282 -0.000001814 -0.000000620 3 9 -0.000000395 0.000001085 0.000000279 4 8 -0.000000225 0.000001173 0.000000502 5 7 0.000000005 -0.000001013 0.000002738 6 7 0.000000150 -0.000000163 -0.000001299 7 7 0.000000009 0.000000139 0.000003100 8 7 0.000000229 -0.000000964 0.000004215 9 7 -0.000000375 0.000001936 -0.000000582 10 6 -0.000000146 0.000000017 0.000000164 11 6 0.000000087 -0.000000301 -0.000001252 12 6 0.000000127 -0.000000994 0.000001104 13 6 -0.000000301 0.000000289 0.000000168 14 6 -0.000000095 0.000000833 -0.000002236 15 6 0.000000098 -0.000000928 -0.000001241 16 6 0.000000383 -0.000000618 0.000000134 17 6 -0.000000140 0.000001573 0.000000711 18 6 0.000000244 -0.000000979 -0.000001205 19 6 0.000000256 -0.000000410 0.000000193 20 6 -0.000000294 0.000001918 0.000000397 21 6 0.000000219 -0.000001356 0.000003040 22 6 0.000000496 -0.000002257 -0.000001672 23 6 -0.000000222 0.000000860 0.000000250 24 6 0.000000077 -0.000000352 -0.000001220 25 6 -0.000000699 0.000000559 0.000004490 26 6 0.000000286 -0.000001051 -0.000001424 27 6 -0.000000138 0.000000962 -0.000000829 28 6 0.000000149 -0.000000477 -0.000001227 29 6 -0.000000326 0.000001543 -0.000000681 30 6 -0.000000217 0.000000811 -0.000000855 31 6 -0.000000084 0.000001506 -0.000000801 32 1 0.000000294 -0.000001064 -0.000001629 33 1 0.000000207 -0.000001167 0.000001170 34 1 0.000000364 -0.000001990 0.000000786 35 1 -0.000000223 0.000001646 -0.000001964 36 1 -0.000000136 0.000001255 -0.000002200 37 1 0.000000021 0.000000564 -0.000003250 38 1 -0.000000289 0.000001245 0.000001480 39 1 -0.000000498 0.000002349 0.000000664 40 1 0.000000180 -0.000001190 -0.000000213 41 1 -0.000000607 0.000002843 0.000000728 42 1 0.000000361 -0.000002418 0.000002944 43 1 0.000000630 -0.000003042 -0.000001832 44 1 -0.000000326 0.000000912 0.000004999 45 1 0.000000457 -0.000002047 -0.000001782 46 1 -0.000000269 0.000001482 -0.000000615 47 1 0.000000260 -0.000000996 -0.000001498 48 1 -0.000000460 0.000002553 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000055 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 4.09D-11 DEPred=-5.79D-12 R=-7.07D+00 Trust test=-7.07D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00190 0.00290 0.00363 0.00563 Eigenvalues --- 0.00586 0.00980 0.01253 0.01505 0.01580 Eigenvalues --- 0.01822 0.01937 0.01977 0.02072 0.02081 Eigenvalues --- 0.02136 0.02146 0.02169 0.02177 0.02195 Eigenvalues --- 0.02198 0.02209 0.02211 0.02240 0.02251 Eigenvalues --- 0.02260 0.02274 0.02280 0.02308 0.02477 Eigenvalues --- 0.02520 0.02621 0.02898 0.03231 0.03898 Eigenvalues --- 0.04905 0.04970 0.05528 0.05623 0.05698 Eigenvalues --- 0.05813 0.05865 0.06545 0.06678 0.06831 Eigenvalues --- 0.07551 0.08167 0.08558 0.09377 0.12529 Eigenvalues --- 0.14648 0.14856 0.15825 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16008 0.16021 Eigenvalues --- 0.16074 0.16110 0.16163 0.16921 0.17455 Eigenvalues --- 0.17792 0.18944 0.20217 0.21994 0.22370 Eigenvalues --- 0.22765 0.23207 0.23467 0.24007 0.24289 Eigenvalues --- 0.24505 0.24706 0.24967 0.25002 0.25074 Eigenvalues --- 0.25131 0.25762 0.25882 0.26666 0.27413 Eigenvalues --- 0.28701 0.28816 0.29653 0.30545 0.31509 Eigenvalues --- 0.32665 0.33031 0.34217 0.34454 0.34499 Eigenvalues --- 0.34563 0.34686 0.34820 0.35121 0.35389 Eigenvalues --- 0.35419 0.35428 0.35463 0.35514 0.35554 Eigenvalues --- 0.35634 0.35659 0.35841 0.35960 0.36029 Eigenvalues --- 0.36553 0.41315 0.42118 0.42515 0.42744 Eigenvalues --- 0.42995 0.45070 0.45385 0.45851 0.46331 Eigenvalues --- 0.46761 0.47173 0.47647 0.47707 0.47847 Eigenvalues --- 0.48769 0.49019 0.49438 0.50577 0.52925 Eigenvalues --- 0.54169 0.54269 0.56499 0.57065 0.61554 Eigenvalues --- 0.64488 0.66727 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.39065978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55165 0.44835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98247 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0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 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0.00473 D25 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 0.00000 0.00827 D27 -3.14098 0.00000 -0.00000 0.00000 -0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 0.00000 0.00000 -0.91714 D31 1.24912 -0.00000 -0.00000 0.00000 0.00000 1.24912 D32 -2.98517 -0.00000 -0.00000 0.00000 0.00000 -2.98517 D33 -2.98773 -0.00000 -0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 -0.00000 -0.00000 0.00000 0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 -0.00000 0.00000 0.00000 1.17938 D37 -2.93754 0.00000 -0.00000 0.00000 0.00000 -2.93754 D38 -0.88864 -0.00000 -0.00000 0.00000 0.00000 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 -0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 -0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 -0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 -0.00000 -0.00000 -0.00000 -0.98097 D53 2.16579 0.00000 -0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 -0.00000 0.00000 0.00000 1.12586 D55 -0.97615 0.00000 -0.00000 0.00000 0.00000 -0.97615 D56 -3.06591 -0.00000 -0.00000 0.00000 0.00000 -3.06591 D57 -1.06801 0.00000 -0.00000 0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 -0.00000 0.00000 -0.00000 3.11316 D59 1.02340 0.00000 -0.00000 0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 -0.00000 0.00000 0.00000 -3.11751 D61 1.06367 -0.00000 -0.00000 0.00000 0.00000 1.06367 D62 -1.02609 -0.00000 -0.00000 0.00000 0.00000 -1.02609 D63 1.92639 -0.00000 -0.00000 0.00000 -0.00000 1.92639 D64 -1.24223 -0.00000 -0.00000 0.00000 -0.00000 -1.24224 D65 -2.17899 -0.00000 -0.00000 0.00000 -0.00000 -2.17899 D66 0.93557 -0.00000 -0.00000 0.00000 -0.00000 0.93557 D67 -0.11185 -0.00000 -0.00000 0.00000 -0.00000 -0.11185 D68 3.00271 -0.00000 -0.00000 0.00000 -0.00000 3.00270 D69 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 -0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 -0.00000 0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 -0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D88 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04985 -0.00000 -0.00001 -0.00000 -0.00001 -3.04986 D90 0.09229 -0.00000 -0.00001 -0.00000 -0.00001 0.09228 D91 0.09597 -0.00000 -0.00001 -0.00000 -0.00001 0.09597 D92 -3.04507 -0.00000 -0.00001 -0.00000 -0.00001 -3.04508 D93 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.899581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706908 2.571200 2 9 0 -3.564564 -1.105322 1.741167 3 9 0 -7.000137 -1.093520 -1.430083 4 8 0 -0.861771 0.275494 -1.258430 5 7 0 -2.122307 2.034144 0.721371 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818833 2.733228 -0.392167 8 7 0 -3.501163 3.733169 0.724269 9 7 0 8.640346 0.951399 -1.672332 10 6 0 -1.551567 -0.213998 -0.138220 11 6 0 -0.886395 -1.566803 0.263274 12 6 0 -1.423459 0.801865 1.019793 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802938 -2.518181 -0.931508 15 6 0 0.476648 -1.387760 0.874393 16 6 0 -3.962203 -0.885177 0.468905 17 6 0 -3.505775 -0.253406 -1.770220 18 6 0 2.647600 -0.971231 1.061106 19 6 0 -5.297947 -1.106806 0.179768 20 6 0 -4.837868 -0.462821 -2.111785 21 6 0 -3.127360 2.640797 1.370104 22 6 0 2.399823 -1.308853 2.368511 23 6 0 -5.713307 -0.886412 -1.124685 24 6 0 3.942194 -0.567592 0.494658 25 6 0 -2.675517 3.740233 -0.346793 26 6 0 5.121644 -0.596111 1.253098 27 6 0 4.007555 -0.140659 -0.839286 28 6 0 6.330155 -0.206233 0.701567 29 6 0 5.211357 0.250862 -1.402136 30 6 0 6.381974 0.221131 -0.632897 31 6 0 7.627030 0.623681 -1.206340 32 1 0 -1.531039 -2.011386 1.027979 33 1 0 -0.364670 1.030350 1.166971 34 1 0 -1.837366 0.404573 1.946598 35 1 0 -0.144503 -2.104949 -1.696936 36 1 0 -1.792992 -2.678363 -1.366044 37 1 0 -0.405633 -3.485379 -0.613019 38 1 0 -1.054409 1.230735 -1.320750 39 1 0 -2.797411 0.069866 -2.524664 40 1 0 -5.986397 -1.439295 0.947407 41 1 0 -5.196564 -0.303440 -3.122336 42 1 0 -3.541988 2.262156 2.294087 43 1 0 3.082637 -1.341129 3.205487 44 1 0 -2.695538 4.502747 -1.113339 45 1 0 5.102656 -0.931936 2.284649 46 1 0 3.095849 -0.119988 -1.425707 47 1 0 7.237108 -0.232901 1.296034 48 1 0 5.251804 0.581213 -2.434683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432681 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602955 4.267238 6.291518 0.000000 5 N 5.065149 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708538 3.119300 4.802169 7 N 5.923238 4.725797 6.524354 2.776120 1.349364 8 N 7.145668 4.944602 6.338847 4.780481 2.188135 9 N 9.346872 12.839077 15.775459 9.535114 11.078666 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361549 2.389612 3.834599 12 C 3.662764 2.956699 6.379163 2.404758 1.447742 13 C 5.009916 2.369910 4.134969 2.417234 2.905932 14 C 3.915660 4.094623 6.378363 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017733 4.299699 16 C 5.223070 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964930 4.387512 5.647983 19 C 6.529317 2.332935 2.342915 4.864033 4.499288 20 C 7.394559 4.108449 2.353276 4.133119 4.651439 21 C 5.946699 3.789755 6.065029 4.199612 1.341273 22 C 1.711199 6.000741 10.140756 5.128631 5.859894 23 C 7.488702 3.588611 1.338692 4.990522 4.983258 24 C 3.976587 7.628522 11.122763 5.182875 6.602924 25 C 7.064430 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714798 12.425154 6.547421 7.725011 27 C 4.970870 8.057685 11.064641 4.905018 6.688843 28 C 6.075239 9.989724 13.528781 7.469770 8.744358 29 C 6.288261 9.419998 12.285306 6.074878 7.840408 30 C 6.762083 10.311608 13.470142 7.270907 8.800219 31 C 8.186767 11.701667 14.729320 8.496099 10.037681 32 H 2.769124 2.337694 6.065936 3.302333 4.099990 33 H 3.271447 3.889745 7.435385 2.588337 2.072547 34 H 3.395932 2.303301 6.348265 3.352709 2.058610 35 H 4.378572 4.951426 6.934978 2.524533 5.185750 36 H 4.785605 3.907389 5.443362 3.099035 5.164637 37 H 3.825306 4.602793 7.062300 3.843017 5.932344 38 H 5.198609 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322140 3.853686 40 H 6.932518 2.570383 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753919 5.448802 42 H 5.850971 3.412644 6.090058 4.873476 2.130943 43 H 2.446807 6.810662 11.100098 6.172389 6.682421 44 H 7.999580 6.352468 7.067398 4.610144 3.128699 45 H 4.432395 8.685973 12.661080 7.041711 7.965021 46 H 4.899612 7.440502 10.142817 3.980847 6.039816 47 H 6.775535 10.845984 14.521416 8.507385 9.647195 48 H 7.111894 9.900023 12.406612 6.233204 8.151637 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954662 2.253119 0.000000 9 N 7.606857 10.686822 12.684565 0.000000 10 C 3.225047 2.970196 4.486083 10.372403 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574496 2.424895 3.605098 10.418736 1.545763 13 C 4.665273 3.410805 4.381636 11.814035 1.533405 14 C 3.019225 5.375894 7.007238 10.087736 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648321 12.914416 2.574927 17 C 5.491365 3.696591 4.702688 12.206121 2.546351 18 C 1.376179 5.981977 7.749330 6.861573 4.432245 19 C 6.845841 5.213176 5.191365 14.210647 3.864399 20 C 6.826390 4.720846 5.237968 13.559329 3.841438 21 C 6.047904 2.196903 1.322915 12.271486 3.592774 22 C 2.313635 6.461952 7.933924 7.770539 4.805818 23 C 7.388280 5.367058 5.445433 14.481188 4.329588 24 C 2.452006 6.698605 8.599583 5.392199 5.541388 25 C 6.393927 1.322885 1.352374 11.729595 4.116152 26 C 3.740935 7.871571 9.663080 4.830547 6.827410 27 C 2.827272 6.511985 8.592560 4.832112 5.603634 28 C 4.874853 8.731707 10.591233 3.508915 7.926339 29 C 4.211897 7.523679 9.620606 3.510231 6.895703 30 C 5.068025 8.580316 10.576044 2.591131 7.960849 31 C 6.462643 9.712744 11.714643 1.162478 9.278428 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957521 2.728608 4.163989 9.442361 2.158854 34 H 4.052695 3.300425 3.916868 11.098564 2.193349 35 H 2.786643 5.283347 7.156327 9.301367 2.825795 36 H 4.056747 5.498584 6.956651 11.050951 2.763861 37 H 3.253730 6.380986 7.967313 10.130986 3.498647 38 H 3.779315 1.924604 4.053503 9.705148 1.932045 39 H 5.262975 3.549459 4.946779 11.503298 2.706995 40 H 7.578354 6.047562 5.742870 15.050583 4.727331 41 H 7.568413 5.299457 5.827947 13.969153 4.711577 42 H 6.398525 3.226009 2.151714 12.878658 4.001154 43 H 3.357428 7.319011 8.674754 7.741894 5.824659 44 H 7.098077 2.102355 2.148974 11.892300 4.950476 45 H 4.104285 8.276823 9.910787 5.632042 7.117894 46 H 2.445606 5.776084 7.936610 5.652445 4.823374 47 H 5.841746 9.677707 11.461548 3.490393 8.904956 48 H 4.841541 7.667917 9.824878 3.492912 7.224400 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913291 18 C 3.671562 4.440619 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178003 6.524048 24 C 4.936318 5.562501 7.038338 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165917 6.696801 8.332071 6.600570 4.727168 27 C 5.215388 5.817254 7.052342 5.366745 4.118163 28 C 7.356755 7.825348 9.435240 7.674181 5.974063 29 C 6.577239 7.084499 8.321769 6.637833 5.503193 30 C 7.538503 7.999589 9.435861 7.695190 6.303438 31 C 8.912710 9.321951 10.734800 9.000621 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147263 5.084136 3.426236 5.618058 6.463663 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912436 6.384237 5.611315 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352775 6.869942 8.599340 6.909115 4.857628 46 H 4.561162 5.220577 6.206731 4.603922 3.709167 47 H 8.296818 8.726538 10.419206 8.650247 6.871339 48 H 7.040627 7.519390 8.571978 6.966037 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811439 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733848 4.287335 6.818533 4.491423 4.968081 22 C 6.653072 7.288288 1.372840 8.005440 8.554122 23 C 2.367678 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791061 1.469612 9.261216 9.159368 25 C 4.869840 4.320258 7.246768 5.536081 5.045455 26 C 9.122214 9.148237 2.509675 10.487169 10.513424 27 C 8.110655 7.571623 2.480084 9.410859 8.942290 28 C 10.317351 10.141867 3.778320 11.674591 11.519789 29 C 9.431096 8.739459 3.759510 10.714063 10.099499 30 C 10.461352 9.964249 4.270471 11.783225 11.337538 31 C 11.806499 11.181529 5.699103 13.113768 12.544880 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121119 35 H 4.555606 3.838193 4.085089 5.574611 4.989626 36 H 3.359767 2.996230 5.340807 4.140536 3.838754 37 H 4.536607 4.625542 4.294865 5.497350 5.570177 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662455 4.779953 7.091265 4.347832 5.340085 43 H 7.571430 8.327543 2.219110 8.913140 9.580147 44 H 5.756533 4.869186 7.952470 6.317575 5.499394 45 H 9.245041 9.539782 2.743337 10.612900 10.879464 46 H 7.347869 6.611953 2.666417 8.602742 7.970703 47 H 11.248741 11.171923 4.654450 12.614966 12.548751 48 H 9.771338 8.822317 4.627364 10.999182 10.148682 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035107 8.843288 0.000000 24 C 7.812731 2.537657 9.795541 0.000000 25 C 2.088218 7.656711 5.589198 7.941001 0.000000 26 C 8.862129 3.026625 11.096589 1.402550 9.064174 27 C 7.970252 3.773519 9.753602 1.402124 7.743857 28 C 9.899349 4.409307 12.200116 2.423995 9.888164 29 C 9.106662 4.955322 10.987203 2.424555 8.688627 30 C 10.014701 5.216017 12.155835 2.801070 9.721321 31 C 11.241162 6.621023 13.425782 4.229721 10.797879 32 H 4.930325 4.212155 4.836413 5.685530 6.023367 33 H 3.204257 3.815493 6.126466 4.642682 3.869750 34 H 2.645209 4.589946 5.111002 6.037926 4.133856 35 H 6.389544 4.861607 5.729213 4.885452 6.511149 36 H 6.128663 5.779459 4.317199 6.388265 6.558665 37 H 6.990752 4.636525 5.931933 5.352012 7.578438 38 H 3.677784 5.656136 5.121141 5.612106 3.142319 39 H 4.678436 7.270163 3.372959 7.412486 4.269611 40 H 4.999992 8.506776 2.161903 9.977063 6.282069 41 H 5.756054 9.426842 2.144175 9.832057 5.514582 42 H 1.081217 6.932731 5.129923 8.201122 3.147972 43 H 7.601871 1.080651 9.814570 2.947166 8.461399 44 H 3.133818 8.477068 6.176577 8.506085 1.081398 45 H 9.018536 2.730276 11.340665 2.164136 9.447414 46 H 7.359811 4.036576 8.847556 2.145799 7.026665 47 H 10.755734 5.070228 13.190913 3.407444 10.804851 48 H 9.430200 5.897188 11.140182 3.408207 8.785277 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136964 8.072391 7.515525 8.387993 33 H 5.722974 4.951028 6.823959 6.188698 7.029336 34 H 7.064710 6.497810 8.284419 7.805263 8.616554 35 H 6.221864 4.672642 7.160945 5.858496 7.009831 36 H 7.681657 6.353247 8.739105 7.592269 8.704863 37 H 6.510073 5.542073 7.606035 6.792111 7.733707 38 H 6.935826 5.266499 7.790150 6.342444 7.536062 39 H 8.799230 7.013729 9.684899 8.089079 9.373515 40 H 11.144191 10.235126 12.380563 11.565754 12.578990 41 H 11.211401 9.484442 12.144832 10.563672 11.854747 42 H 9.182150 8.519809 10.299917 9.712282 10.545996 43 H 2.919661 4.319350 4.254877 5.319405 5.297119 44 H 9.628433 8.158908 10.340770 8.982256 10.048098 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346571 3.260658 0.000000 34 H 9.978167 2.602798 1.779958 0.000000 35 H 8.251232 3.058822 4.252121 4.736963 0.000000 36 H 9.983276 2.498964 4.712835 4.525490 1.776459 37 H 9.042128 2.476301 4.854054 4.871676 1.774444 38 H 8.703389 4.031756 2.589334 3.459932 3.477963 39 H 10.522056 4.307734 4.524260 4.585401 3.528863 40 H 13.936280 4.492660 6.144198 4.648945 6.446966 41 H 12.999045 5.794676 6.597299 6.122058 5.549822 42 H 11.818822 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654394 5.370168 5.918750 44 H 11.027747 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837422 5.915355 7.075623 6.690415 46 H 4.597039 5.568308 4.474421 5.998684 3.809661 47 H 2.673509 8.950713 7.707106 9.120070 8.182335 48 H 2.674384 8.044784 6.687182 8.335656 6.072879 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392517 7.163948 4.507652 5.346109 4.635668 43 H 6.816073 5.598823 6.649546 8.330696 9.346440 44 H 7.242015 8.324911 3.666387 4.653241 7.098190 45 H 7.995469 6.727391 7.455568 9.302911 11.180909 46 H 5.518116 4.924093 4.365788 5.997856 9.479422 47 H 9.726749 8.522592 8.816974 10.741554 13.282997 48 H 7.835558 7.201543 6.436695 8.065943 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472026 7.596050 0.000000 44 H 5.778464 4.165007 9.283882 0.000000 45 H 11.649225 9.215866 2.257401 10.094253 0.000000 46 H 8.466187 7.973227 4.789500 7.416698 4.295727 47 H 13.195574 11.109020 4.704658 11.264497 2.453954 48 H 10.508276 10.125098 6.341309 8.960168 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470793327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3353 2821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000521 -0.000002515 -0.000001733 2 9 0.000000364 -0.000001858 -0.000000328 3 9 -0.000000191 0.000001120 0.000000339 4 8 -0.000000254 0.000001168 0.000000500 5 7 -0.000000000 -0.000000731 0.000002428 6 7 0.000000100 -0.000000186 -0.000001231 7 7 -0.000000142 0.000000301 0.000003055 8 7 -0.000000007 -0.000000851 0.000004406 9 7 -0.000000287 0.000001971 -0.000000623 10 6 0.000000021 0.000000073 0.000000169 11 6 0.000000123 -0.000000305 -0.000001277 12 6 0.000000164 -0.000001039 0.000001144 13 6 -0.000000046 0.000000337 0.000000153 14 6 -0.000000065 0.000000861 -0.000002245 15 6 0.000000235 -0.000000857 -0.000001325 16 6 0.000000080 -0.000000655 0.000000029 17 6 -0.000000330 0.000001580 0.000000473 18 6 0.000000184 -0.000000960 -0.000001401 19 6 0.000000061 -0.000000391 -0.000000037 20 6 -0.000000407 0.000001851 0.000000561 21 6 0.000000151 -0.000001544 0.000003350 22 6 0.000000494 -0.000002254 -0.000001622 23 6 -0.000000155 0.000000873 0.000000263 24 6 0.000000123 -0.000000349 -0.000001217 25 6 -0.000000172 0.000000160 0.000004248 26 6 0.000000314 -0.000001057 -0.000001452 27 6 -0.000000125 0.000000983 -0.000000842 28 6 0.000000165 -0.000000420 -0.000001459 29 6 -0.000000122 0.000001566 -0.000000550 30 6 -0.000000026 0.000000883 -0.000000943 31 6 -0.000000578 0.000001342 -0.000000573 32 1 0.000000266 -0.000001093 -0.000001589 33 1 0.000000167 -0.000001186 0.000001163 34 1 0.000000348 -0.000002004 0.000000832 35 1 -0.000000242 0.000001636 -0.000001940 36 1 -0.000000157 0.000001252 -0.000002205 37 1 0.000000014 0.000000568 -0.000003249 38 1 -0.000000289 0.000001237 0.000001492 39 1 -0.000000471 0.000002345 0.000000678 40 1 0.000000227 -0.000001172 -0.000000218 41 1 -0.000000567 0.000002838 0.000000770 42 1 0.000000330 -0.000002400 0.000002974 43 1 0.000000659 -0.000003044 -0.000001791 44 1 -0.000000371 0.000000974 0.000004982 45 1 0.000000453 -0.000002084 -0.000001774 46 1 -0.000000274 0.000001502 -0.000000597 47 1 0.000000217 -0.000001033 -0.000001498 48 1 -0.000000501 0.000002566 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000033 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -2.73D-12 DEPred=-2.90D-12 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00077 0.00222 0.00279 0.00367 0.00545 Eigenvalues --- 0.00558 0.00980 0.01245 0.01494 0.01579 Eigenvalues --- 0.01823 0.01922 0.01960 0.02071 0.02082 Eigenvalues --- 0.02136 0.02146 0.02163 0.02175 0.02195 Eigenvalues --- 0.02196 0.02208 0.02212 0.02238 0.02247 Eigenvalues --- 0.02258 0.02271 0.02278 0.02307 0.02472 Eigenvalues --- 0.02519 0.02623 0.02897 0.03246 0.03877 Eigenvalues --- 0.04861 0.04954 0.05517 0.05619 0.05696 Eigenvalues --- 0.05806 0.05864 0.06510 0.06675 0.06809 Eigenvalues --- 0.07546 0.08085 0.08535 0.09356 0.12328 Eigenvalues --- 0.14317 0.14688 0.15811 0.15969 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16020 Eigenvalues --- 0.16066 0.16100 0.16138 0.16920 0.17440 Eigenvalues --- 0.17729 0.18881 0.20239 0.21990 0.22370 Eigenvalues --- 0.22771 0.23101 0.23468 0.23864 0.24250 Eigenvalues --- 0.24464 0.24721 0.24958 0.25007 0.25057 Eigenvalues --- 0.25113 0.25739 0.25879 0.26637 0.27384 Eigenvalues --- 0.28662 0.28759 0.29649 0.30462 0.31439 Eigenvalues --- 0.32603 0.33042 0.34134 0.34447 0.34484 Eigenvalues --- 0.34542 0.34663 0.34822 0.35119 0.35241 Eigenvalues --- 0.35400 0.35418 0.35460 0.35514 0.35552 Eigenvalues --- 0.35619 0.35651 0.35818 0.35950 0.36029 Eigenvalues --- 0.36510 0.41277 0.42119 0.42511 0.42696 Eigenvalues --- 0.43005 0.44933 0.45169 0.45852 0.46234 Eigenvalues --- 0.46752 0.47034 0.47634 0.47712 0.47764 Eigenvalues --- 0.48735 0.49038 0.49459 0.50485 0.52823 Eigenvalues --- 0.53768 0.54166 0.56320 0.57016 0.61484 Eigenvalues --- 0.64467 0.66812 1.26633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.51963002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48180 0.51820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 -0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98247 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.106282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706906 2.571201 2 9 0 -3.564564 -1.105322 1.741167 3 9 0 -7.000137 -1.093521 -1.430085 4 8 0 -0.861771 0.275494 -1.258430 5 7 0 -2.122307 2.034145 0.721371 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818833 2.733229 -0.392167 8 7 0 -3.501164 3.733169 0.724268 9 7 0 8.640346 0.951398 -1.672333 10 6 0 -1.551567 -0.213998 -0.138219 11 6 0 -0.886395 -1.566802 0.263275 12 6 0 -1.423460 0.801865 1.019793 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802937 -2.518181 -0.931507 15 6 0 0.476648 -1.387760 0.874394 16 6 0 -3.962203 -0.885178 0.468905 17 6 0 -3.505774 -0.253407 -1.770220 18 6 0 2.647601 -0.971230 1.061106 19 6 0 -5.297947 -1.106807 0.179767 20 6 0 -4.837868 -0.462821 -2.111786 21 6 0 -3.127361 2.640797 1.370102 22 6 0 2.399823 -1.308852 2.368512 23 6 0 -5.713306 -0.886413 -1.124686 24 6 0 3.942194 -0.567592 0.494658 25 6 0 -2.675517 3.740233 -0.346794 26 6 0 5.121645 -0.596115 1.253096 27 6 0 4.007554 -0.140656 -0.839285 28 6 0 6.330156 -0.206237 0.701565 29 6 0 5.211356 0.250865 -1.402135 30 6 0 6.381974 0.221131 -0.632898 31 6 0 7.627030 0.623680 -1.206341 32 1 0 -1.531039 -2.011386 1.027980 33 1 0 -0.364670 1.030350 1.166972 34 1 0 -1.837367 0.404574 1.946599 35 1 0 -0.144503 -2.104949 -1.696934 36 1 0 -1.792991 -2.678363 -1.366043 37 1 0 -0.405632 -3.485379 -0.613017 38 1 0 -1.054408 1.230735 -1.320750 39 1 0 -2.797411 0.069865 -2.524663 40 1 0 -5.986397 -1.439295 0.947406 41 1 0 -5.196563 -0.303441 -3.122337 42 1 0 -3.541990 2.262156 2.294085 43 1 0 3.082638 -1.341127 3.205487 44 1 0 -2.695537 4.502747 -1.113340 45 1 0 5.102658 -0.931943 2.284646 46 1 0 3.095848 -0.119982 -1.425705 47 1 0 7.237109 -0.232907 1.296032 48 1 0 5.251802 0.581219 -2.434682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602955 4.267238 6.291518 0.000000 5 N 5.065149 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708538 3.119300 4.802170 7 N 5.923237 4.725798 6.524354 2.776120 1.349364 8 N 7.145668 4.944603 6.338847 4.780481 2.188135 9 N 9.346872 12.839077 15.775458 9.535113 11.078667 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361549 2.389612 3.834599 12 C 3.662764 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369910 4.134969 2.417234 2.905932 14 C 3.915660 4.094623 6.378363 2.813354 5.019602 15 C 1.747746 4.142760 7.829400 3.017733 4.299699 16 C 5.223070 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964930 4.387511 5.647984 19 C 6.529317 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946699 3.789755 6.065029 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128630 5.859894 23 C 7.488703 3.588611 1.338692 4.990522 4.983258 24 C 3.976587 7.628523 11.122763 5.182875 6.602924 25 C 7.064430 5.350644 6.575792 4.015616 2.087523 26 C 4.701110 8.714800 12.425155 6.547422 7.725014 27 C 4.970870 8.057685 11.064640 4.905017 6.688842 28 C 6.075239 9.989726 13.528781 7.469770 8.744360 29 C 6.288261 9.419998 12.285305 6.074877 7.840407 30 C 6.762082 10.311609 13.470141 7.270907 8.800219 31 C 8.186767 11.701668 14.729319 8.496098 10.037682 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271447 3.889745 7.435385 2.588337 2.072547 34 H 3.395932 2.303301 6.348265 3.352709 2.058610 35 H 4.378572 4.951425 6.934977 2.524533 5.185750 36 H 4.785605 3.907388 5.443362 3.099035 5.164637 37 H 3.825306 4.602793 7.062299 3.843017 5.932344 38 H 5.198608 4.597105 6.384811 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932518 2.570383 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850971 3.412644 6.090057 4.873476 2.130943 43 H 2.446807 6.810663 11.100098 6.172388 6.682421 44 H 7.999579 6.352469 7.067399 4.610144 3.128699 45 H 4.432395 8.685975 12.661081 7.041711 7.965025 46 H 4.899612 7.440501 10.142815 3.980845 6.039813 47 H 6.775535 10.845985 14.521417 8.507385 9.647198 48 H 7.111894 9.900023 12.406610 6.233202 8.151635 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606857 10.686822 12.684565 0.000000 10 C 3.225047 2.970197 4.486083 10.372403 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574497 2.424895 3.605097 10.418737 1.545763 13 C 4.665273 3.410805 4.381636 11.814034 1.533405 14 C 3.019225 5.375894 7.007238 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648321 12.914416 2.574927 17 C 5.491364 3.696592 4.702688 12.206120 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432245 19 C 6.845841 5.213177 5.191365 14.210647 3.864399 20 C 6.826390 4.720847 5.237968 13.559328 3.841438 21 C 6.047904 2.196903 1.322915 12.271488 3.592773 22 C 2.313635 6.461952 7.933924 7.770539 4.805818 23 C 7.388280 5.367058 5.445433 14.481187 4.329588 24 C 2.452006 6.698605 8.599584 5.392199 5.541388 25 C 6.393927 1.322885 1.352374 11.729595 4.116152 26 C 3.740935 7.871572 9.663084 4.830547 6.827410 27 C 2.827272 6.511982 8.592559 4.832112 5.603633 28 C 4.874853 8.731708 10.591236 3.508915 7.926340 29 C 4.211897 7.523677 9.620604 3.510231 6.895702 30 C 5.068025 8.580316 10.576045 2.591131 7.960849 31 C 6.462643 9.712744 11.714643 1.162478 9.278428 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957522 2.728607 4.163989 9.442362 2.158854 34 H 4.052696 3.300425 3.916868 11.098565 2.193349 35 H 2.786643 5.283348 7.156327 9.301367 2.825795 36 H 4.056747 5.498584 6.956651 11.050950 2.763861 37 H 3.253730 6.380987 7.967313 10.130985 3.498647 38 H 3.779315 1.924604 4.053503 9.705148 1.932045 39 H 5.262975 3.549459 4.946778 11.503297 2.706995 40 H 7.578354 6.047562 5.742870 15.050583 4.727331 41 H 7.568413 5.299458 5.827947 13.969151 4.711577 42 H 6.398526 3.226009 2.151714 12.878659 4.001154 43 H 3.357428 7.319010 8.674755 7.741894 5.824659 44 H 7.098077 2.102355 2.148974 11.892300 4.950477 45 H 4.104285 8.276826 9.910792 5.632042 7.117895 46 H 2.445606 5.776080 7.936606 5.652445 4.823373 47 H 5.841745 9.677710 11.461552 3.490392 8.904957 48 H 4.841541 7.667913 9.824875 3.492912 7.224399 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562502 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696803 8.332071 6.600568 4.727168 27 C 5.215388 5.817253 7.052341 5.366746 4.118163 28 C 7.356755 7.825350 9.435240 7.674180 5.974063 29 C 6.577239 7.084499 8.321768 6.637833 5.503193 30 C 7.538502 7.999590 9.435861 7.695190 6.303438 31 C 8.912709 9.321952 10.734800 9.000621 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147263 5.084136 3.426236 5.618057 6.463663 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912435 6.384237 5.611315 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352774 6.869946 8.599341 6.909113 4.857628 46 H 4.561162 5.220575 6.206730 4.603924 3.709168 47 H 8.296818 8.726541 10.419207 8.650246 6.871339 48 H 7.040627 7.519389 8.571977 6.966038 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811439 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287334 6.818534 4.491422 4.968081 22 C 6.653073 7.288288 1.372840 8.005441 8.554122 23 C 2.367678 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791060 1.469612 9.261216 9.159368 25 C 4.869841 4.320258 7.246768 5.536081 5.045456 26 C 9.122215 9.148237 2.509675 10.487170 10.513424 27 C 8.110654 7.571622 2.480084 9.410859 8.942289 28 C 10.317352 10.141867 3.778320 11.674591 11.519789 29 C 9.431096 8.739458 3.759510 10.714062 10.099497 30 C 10.461352 9.964249 4.270471 11.783225 11.337537 31 C 11.806499 11.181528 5.699103 13.113768 12.544879 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891706 4.126895 4.774083 4.169122 5.121119 35 H 4.555605 3.838193 4.085089 5.574611 4.989625 36 H 3.359766 2.996230 5.340806 4.140535 3.838754 37 H 4.536606 4.625542 4.294865 5.497350 5.570177 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662454 4.779952 7.091266 4.347831 5.340084 43 H 7.571430 8.327543 2.219110 8.913141 9.580147 44 H 5.756534 4.869186 7.952469 6.317575 5.499395 45 H 9.245042 9.539782 2.743337 10.612901 10.879464 46 H 7.347868 6.611952 2.666417 8.602741 7.970702 47 H 11.248742 11.171923 4.654449 12.614966 12.548751 48 H 9.771337 8.822316 4.627364 10.999181 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035106 8.843288 0.000000 24 C 7.812732 2.537657 9.795541 0.000000 25 C 2.088218 7.656710 5.589198 7.941001 0.000000 26 C 8.862132 3.026625 11.096589 1.402550 9.064176 27 C 7.970251 3.773519 9.753601 1.402124 7.743855 28 C 9.899352 4.409307 12.200116 2.423995 9.888166 29 C 9.106661 4.955322 10.987203 2.424555 8.688625 30 C 10.014702 5.216017 12.155834 2.801070 9.721321 31 C 11.241163 6.621023 13.425782 4.229721 10.797879 32 H 4.930324 4.212155 4.836414 5.685530 6.023367 33 H 3.204257 3.815493 6.126466 4.642683 3.869750 34 H 2.645209 4.589947 5.111002 6.037927 4.133856 35 H 6.389544 4.861606 5.729212 4.885452 6.511149 36 H 6.128662 5.779459 4.317199 6.388264 6.558665 37 H 6.990751 4.636525 5.931933 5.352011 7.578438 38 H 3.677784 5.656135 5.121141 5.612105 3.142319 39 H 4.678436 7.270162 3.372959 7.412485 4.269611 40 H 4.999992 8.506777 2.161903 9.977063 6.282070 41 H 5.756053 9.426842 2.144175 9.832056 5.514582 42 H 1.081217 6.932733 5.129922 8.201124 3.147972 43 H 7.601871 1.080651 9.814571 2.947166 8.461399 44 H 3.133818 8.477068 6.176577 8.506085 1.081398 45 H 9.018541 2.730277 11.340666 2.164136 9.447418 46 H 7.359808 4.036576 8.847555 2.145799 7.026660 47 H 10.755738 5.070228 13.190914 3.407444 10.804854 48 H 9.430198 5.897188 11.140181 3.408207 8.785274 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722977 4.951027 6.823962 6.188698 7.029337 34 H 7.064713 6.497809 8.284421 7.805263 8.616555 35 H 6.221863 4.672642 7.160944 5.858497 7.009830 36 H 7.681656 6.353248 8.739104 7.592270 8.704862 37 H 6.510071 5.542074 7.606034 6.792112 7.733706 38 H 6.935827 5.266497 7.790150 6.342442 7.536062 39 H 8.799229 7.013727 9.684899 8.089077 9.373514 40 H 11.144192 10.235126 12.380564 11.565754 12.578990 41 H 11.211400 9.484440 12.144832 10.563670 11.854746 42 H 9.182153 8.519809 10.299920 9.712281 10.545998 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628435 8.158905 10.340771 8.982253 10.048098 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346572 3.260658 0.000000 34 H 9.978168 2.602798 1.779958 0.000000 35 H 8.251231 3.058822 4.252121 4.736964 0.000000 36 H 9.983276 2.498964 4.712835 4.525490 1.776459 37 H 9.042127 2.476301 4.854055 4.871676 1.774444 38 H 8.703389 4.031756 2.589334 3.459932 3.477963 39 H 10.522055 4.307735 4.524260 4.585401 3.528863 40 H 13.936280 4.492661 6.144198 4.648945 6.446966 41 H 12.999044 5.794677 6.597299 6.122058 5.549822 42 H 11.818824 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654394 5.370169 5.918750 44 H 11.027747 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837422 5.915359 7.075627 6.690413 46 H 4.597039 5.568308 4.474419 5.998683 3.809663 47 H 2.673509 8.950713 7.707109 9.120073 8.182333 48 H 2.674384 8.044785 6.687181 8.335655 6.072880 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147065 4.691988 2.415591 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346109 4.635668 43 H 6.816073 5.598823 6.649545 8.330696 9.346441 44 H 7.242016 8.324911 3.666386 4.653241 7.098191 45 H 7.995467 6.727388 7.455570 9.302911 11.180911 46 H 5.518118 4.924096 4.365785 5.997854 9.479421 47 H 9.726747 8.522590 8.816976 10.741553 13.282998 48 H 7.835559 7.201545 6.436692 8.065941 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283881 0.000000 45 H 11.649225 9.215872 2.257401 10.094256 0.000000 46 H 8.466186 7.973225 4.789500 7.416693 4.295727 47 H 13.195574 11.109025 4.704658 11.264500 2.453954 48 H 10.508275 10.125096 6.341309 8.960163 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470818516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2225 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2399 717. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000542 -0.000002522 -0.000001745 2 9 0.000000394 -0.000001867 -0.000000275 3 9 -0.000000172 0.000001126 0.000000348 4 8 -0.000000260 0.000001183 0.000000515 5 7 0.000000014 -0.000000746 0.000002443 6 7 0.000000067 -0.000000169 -0.000001241 7 7 -0.000000178 0.000000295 0.000003033 8 7 -0.000000036 -0.000000854 0.000004460 9 7 -0.000000268 0.000001979 -0.000000623 10 6 0.000000016 0.000000066 0.000000161 11 6 0.000000110 -0.000000297 -0.000001287 12 6 0.000000171 -0.000001078 0.000001143 13 6 -0.000000022 0.000000345 0.000000181 14 6 -0.000000066 0.000000865 -0.000002239 15 6 0.000000219 -0.000000877 -0.000001337 16 6 0.000000044 -0.000000645 -0.000000064 17 6 -0.000000340 0.000001579 0.000000469 18 6 0.000000212 -0.000000964 -0.000001387 19 6 0.000000054 -0.000000389 -0.000000046 20 6 -0.000000408 0.000001850 0.000000572 21 6 0.000000158 -0.000001511 0.000003342 22 6 0.000000481 -0.000002259 -0.000001592 23 6 -0.000000176 0.000000866 0.000000273 24 6 0.000000133 -0.000000346 -0.000001217 25 6 -0.000000141 0.000000162 0.000004221 26 6 0.000000322 -0.000001020 -0.000001426 27 6 -0.000000119 0.000000948 -0.000000870 28 6 0.000000168 -0.000000363 -0.000001494 29 6 -0.000000068 0.000001528 -0.000000545 30 6 0.000000014 0.000000892 -0.000000957 31 6 -0.000000663 0.000001314 -0.000000541 32 1 0.000000263 -0.000001091 -0.000001594 33 1 0.000000167 -0.000001181 0.000001161 34 1 0.000000352 -0.000002001 0.000000832 35 1 -0.000000242 0.000001634 -0.000001939 36 1 -0.000000152 0.000001252 -0.000002203 37 1 0.000000015 0.000000567 -0.000003250 38 1 -0.000000288 0.000001229 0.000001494 39 1 -0.000000474 0.000002343 0.000000679 40 1 0.000000234 -0.000001171 -0.000000218 41 1 -0.000000567 0.000002840 0.000000767 42 1 0.000000347 -0.000002395 0.000002955 43 1 0.000000660 -0.000003043 -0.000001792 44 1 -0.000000380 0.000000980 0.000004982 45 1 0.000000443 -0.000002055 -0.000001765 46 1 -0.000000278 0.000001473 -0.000000607 47 1 0.000000200 -0.000001006 -0.000001487 48 1 -0.000000505 0.000002535 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000046 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 1.18D-11 DEPred=-1.11D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 7.11D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00209 0.00316 0.00362 0.00555 Eigenvalues --- 0.00582 0.00981 0.01255 0.01510 0.01581 Eigenvalues --- 0.01822 0.01941 0.01976 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02172 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02211 0.02240 0.02252 Eigenvalues --- 0.02261 0.02275 0.02281 0.02309 0.02479 Eigenvalues --- 0.02521 0.02629 0.02899 0.03225 0.03897 Eigenvalues --- 0.04894 0.04975 0.05528 0.05623 0.05697 Eigenvalues --- 0.05818 0.05865 0.06556 0.06679 0.06834 Eigenvalues --- 0.07573 0.08177 0.08559 0.09378 0.12484 Eigenvalues --- 0.14660 0.14883 0.15815 0.15970 0.16001 Eigenvalues --- 0.16003 0.16003 0.16006 0.16009 0.16019 Eigenvalues --- 0.16079 0.16101 0.16163 0.16926 0.17414 Eigenvalues --- 0.17818 0.18936 0.20198 0.21993 0.22368 Eigenvalues --- 0.22765 0.23206 0.23456 0.23999 0.24294 Eigenvalues --- 0.24492 0.24706 0.24954 0.25014 0.25123 Eigenvalues --- 0.25168 0.25744 0.25885 0.26631 0.27391 Eigenvalues --- 0.28723 0.28792 0.29662 0.30550 0.31522 Eigenvalues --- 0.32692 0.33033 0.34264 0.34455 0.34495 Eigenvalues --- 0.34546 0.34719 0.34827 0.35120 0.35353 Eigenvalues --- 0.35414 0.35426 0.35469 0.35513 0.35555 Eigenvalues --- 0.35622 0.35666 0.35865 0.35958 0.36036 Eigenvalues --- 0.36565 0.41431 0.42213 0.42524 0.42835 Eigenvalues --- 0.43102 0.45040 0.45227 0.45864 0.46176 Eigenvalues --- 0.46745 0.47105 0.47614 0.47712 0.47844 Eigenvalues --- 0.48747 0.49069 0.49457 0.50468 0.52907 Eigenvalues --- 0.53815 0.54268 0.56425 0.57060 0.61520 Eigenvalues --- 0.64496 0.66750 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.34107456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44837 0.55163 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 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.258728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747952 -1.706922 2.571196 2 9 0 -3.564561 -1.105316 1.741170 3 9 0 -7.000142 -1.093513 -1.430072 4 8 0 -0.861773 0.275486 -1.258437 5 7 0 -2.122298 2.034143 0.721365 6 7 0 1.547173 -1.025372 0.236483 7 7 0 -1.818828 2.733223 -0.392177 8 7 0 -3.501147 3.733173 0.724267 9 7 0 8.640340 0.951419 -1.672321 10 6 0 -1.551566 -0.214002 -0.138224 11 6 0 -0.886397 -1.566808 0.263270 12 6 0 -1.423453 0.801863 1.019787 13 6 0 -3.028294 -0.454898 -0.473745 14 6 0 -0.802941 -2.518187 -0.931511 15 6 0 0.476646 -1.387767 0.874390 16 6 0 -3.962203 -0.885174 0.468909 17 6 0 -3.505778 -0.253410 -1.770219 18 6 0 2.647598 -0.971236 1.061105 19 6 0 -5.297948 -1.106800 0.179775 20 6 0 -4.837873 -0.462821 -2.111780 21 6 0 -3.127345 2.640802 1.370102 22 6 0 2.399821 -1.308865 2.368509 23 6 0 -5.713310 -0.886408 -1.124678 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675507 3.740231 -0.346800 26 6 0 5.121641 -0.596110 1.253100 27 6 0 4.007552 -0.140656 -0.839284 28 6 0 6.330151 -0.206227 0.701571 29 6 0 5.211353 0.250870 -1.402131 30 6 0 6.381970 0.221141 -0.632891 31 6 0 7.627025 0.623696 -1.206332 32 1 0 -1.531042 -2.011390 1.027975 33 1 0 -0.364662 1.030345 1.166961 34 1 0 -1.837358 0.404573 1.946594 35 1 0 -0.144504 -2.104956 -1.696938 36 1 0 -1.792995 -2.678366 -1.366048 37 1 0 -0.405639 -3.485385 -0.613021 38 1 0 -1.054408 1.230727 -1.320759 39 1 0 -2.797416 0.069858 -2.524665 40 1 0 -5.986397 -1.439284 0.947417 41 1 0 -5.196571 -0.303442 -3.122331 42 1 0 -3.541969 2.262164 2.294088 43 1 0 3.082635 -1.341144 3.205484 44 1 0 -2.695529 4.502744 -1.113348 45 1 0 5.102653 -0.931938 2.284650 46 1 0 3.095847 -0.119985 -1.425705 47 1 0 7.237103 -0.232893 1.296039 48 1 0 5.251800 0.581225 -2.434677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432678 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602960 4.267238 6.291518 0.000000 5 N 5.065153 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329192 8.708538 3.119301 4.802162 7 N 5.923245 4.725795 6.524351 2.776119 1.349364 8 N 7.145672 4.944602 6.338852 4.780483 2.188135 9 N 9.346871 12.839069 15.775459 9.535110 11.078646 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662768 2.956699 6.379163 2.404758 1.447742 13 C 5.009916 2.369910 4.134969 2.417234 2.905932 14 C 3.915657 4.094627 6.378367 2.813352 5.019602 15 C 1.747746 4.142757 7.829399 3.017736 4.299698 16 C 5.223068 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250711 9.964929 4.387514 5.647977 19 C 6.529314 2.332935 2.342915 4.864033 4.499288 20 C 7.394558 4.108449 2.353276 4.133119 4.651440 21 C 5.946701 3.789756 6.065034 4.199614 1.341273 22 C 1.711199 6.000736 10.140754 5.128635 5.859893 23 C 7.488700 3.588611 1.338692 4.990522 4.983258 24 C 3.976587 7.628516 11.122763 5.182876 6.602913 25 C 7.064436 5.350642 6.575791 4.015617 2.087523 26 C 4.701110 8.714792 12.425154 6.547422 7.725000 27 C 4.970870 8.057680 11.064642 4.905017 6.688829 28 C 6.075239 9.989717 13.528781 7.469769 8.744344 29 C 6.288261 9.419992 12.285307 6.074875 7.840392 30 C 6.762082 10.311601 13.470142 7.270905 8.800202 31 C 8.186766 11.701660 14.729321 8.496096 10.037663 32 H 2.769123 2.337694 6.065934 3.302333 4.099991 33 H 3.271455 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303301 6.348266 3.352709 2.058610 35 H 4.378570 4.951429 6.934985 2.524532 5.185750 36 H 4.785603 3.907395 5.443367 3.099031 5.164637 37 H 3.825302 4.602796 7.062302 3.843016 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853688 40 H 6.932514 2.570384 2.607621 5.836781 5.200679 41 H 8.350051 5.192312 2.596309 4.753918 5.448804 42 H 5.850971 3.412646 6.090066 4.873478 2.130943 43 H 2.446807 6.810657 11.100095 6.172394 6.682421 44 H 7.999586 6.352466 7.067397 4.610144 3.128699 45 H 4.432396 8.685967 12.661079 7.041712 7.965012 46 H 4.899611 7.440497 10.142819 3.980845 6.039802 47 H 6.775535 10.845976 14.521415 8.507384 9.647181 48 H 7.111894 9.900017 12.406614 6.233200 8.151619 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606856 10.686804 12.684538 0.000000 10 C 3.225044 2.970195 4.486084 10.372397 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418721 1.545763 13 C 4.665272 3.410803 4.381639 11.814031 1.533405 14 C 3.019228 5.375892 7.007240 10.087741 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516058 4.292822 4.648323 12.914412 2.574927 17 C 5.491365 3.696590 4.702693 12.206121 2.546351 18 C 1.376179 5.981974 7.749322 6.861573 4.432243 19 C 6.845840 5.213174 5.191368 14.210644 3.864400 20 C 6.826391 4.720845 5.237974 13.559330 3.841438 21 C 6.047895 2.196903 1.322916 12.271461 3.592775 22 C 2.313636 6.461955 7.933921 7.770539 4.805819 23 C 7.388280 5.367055 5.445438 14.481188 4.329588 24 C 2.452006 6.698597 8.599569 5.392198 5.541385 25 C 6.393921 1.322885 1.352374 11.729573 4.116153 26 C 3.740935 7.871563 9.663065 4.830547 6.827407 27 C 2.827272 6.511973 8.592544 4.832112 5.603630 28 C 4.874853 8.731696 10.591214 3.508914 7.926335 29 C 4.211897 7.523665 9.620585 3.510231 6.895698 30 C 5.068024 8.580302 10.576022 2.591130 7.960844 31 C 6.462642 9.712728 11.714618 1.162478 9.278423 32 H 3.327776 4.960948 6.080588 10.932833 2.142672 33 H 2.957511 2.728608 4.163988 9.442342 2.158854 34 H 4.052686 3.300425 3.916868 11.098547 2.193349 35 H 2.786645 5.283346 7.156329 9.301372 2.825795 36 H 4.056749 5.498581 6.956654 11.050955 2.763861 37 H 3.253735 6.380985 7.967314 10.130996 3.498647 38 H 3.779313 1.924603 4.053504 9.705141 1.932045 39 H 5.262977 3.549458 4.946784 11.503300 2.706995 40 H 7.578353 6.047559 5.742872 15.050579 4.727331 41 H 7.568415 5.299456 5.827954 13.969156 4.711577 42 H 6.398516 3.226009 2.151714 12.878630 4.001156 43 H 3.357428 7.319015 8.674752 7.741893 5.824660 44 H 7.098072 2.102355 2.148974 11.892279 4.950476 45 H 4.104285 8.276818 9.910774 5.632041 7.117892 46 H 2.445606 5.776072 7.936595 5.652445 4.823370 47 H 5.841746 9.677696 11.461528 3.490392 8.904953 48 H 4.841541 7.667900 9.824856 3.492912 7.224395 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485576 17 C 3.566686 3.637830 1.396221 3.624635 4.913291 18 C 3.671562 4.440613 5.902383 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823003 20 C 4.740656 4.802542 2.440860 4.679556 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570738 6.186445 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562491 7.038336 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165917 6.696791 8.332069 6.600573 4.727168 27 C 5.215388 5.817242 7.052340 5.366750 4.118163 28 C 7.356756 7.825336 9.435237 7.674185 5.974063 29 C 6.577239 7.084485 8.321766 6.637838 5.503193 30 C 7.538503 7.999575 9.435858 7.695195 6.303438 31 C 8.912709 9.321936 10.734797 9.000626 7.713839 32 H 1.094529 2.815321 2.630512 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117165 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635114 4.939406 40 H 5.147264 5.084136 3.426236 5.618062 6.463661 41 H 5.624588 5.710977 3.426277 5.385980 7.023883 42 H 5.083042 2.871313 3.912441 6.384240 5.611311 43 H 4.945782 5.447438 7.187880 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352775 6.869935 8.599338 6.909118 4.857628 46 H 4.561162 5.220565 6.206730 4.603927 3.709167 47 H 8.296818 8.726526 10.419204 8.650251 6.871339 48 H 7.040627 7.519375 8.571975 6.966043 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811440 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733851 4.287340 6.818524 4.491426 4.968087 22 C 6.653070 7.288289 1.372841 8.005437 8.554122 23 C 2.367678 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791061 1.469612 9.261213 9.159369 25 C 4.869840 4.320259 7.246763 5.536080 5.045457 26 C 9.122211 9.148238 2.509675 10.487166 10.513425 27 C 8.110652 7.571624 2.480084 9.410858 8.942292 28 C 10.317347 10.141868 3.778320 11.674587 11.519790 29 C 9.431093 8.739460 3.759510 10.714061 10.099501 30 C 10.461348 9.964250 4.270471 11.783222 11.337539 31 C 11.806495 11.181529 5.699102 13.113765 12.544881 32 H 2.737053 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487946 3.618182 5.466189 5.743632 34 H 2.891706 4.126895 4.774073 4.169122 5.121120 35 H 4.555610 3.838197 4.085090 5.574617 4.989631 36 H 3.359772 2.996230 5.340808 4.140542 3.838755 37 H 4.536609 4.625542 4.294869 5.497352 5.570178 38 H 4.016867 2.900671 4.922070 5.071811 4.220004 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662460 4.779960 7.091253 4.347838 5.340093 43 H 7.571426 8.327543 2.219110 8.913137 9.580147 44 H 5.756532 4.869187 7.952466 6.317573 5.499395 45 H 9.245037 9.539782 2.743337 10.612896 10.879464 46 H 7.347866 6.611955 2.666417 8.602741 7.970706 47 H 11.248736 11.171923 4.654449 12.614962 12.548751 48 H 9.771335 8.822318 4.627364 10.999180 10.148685 21 22 23 24 25 21 C 0.000000 22 C 6.866312 0.000000 23 C 5.035112 8.843286 0.000000 24 C 7.812716 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589198 7.940991 0.000000 26 C 8.862113 3.026625 11.096588 1.402550 9.064163 27 C 7.970235 3.773519 9.753603 1.402124 7.743843 28 C 9.899330 4.409307 12.200115 2.423995 9.888149 29 C 9.106642 4.955322 10.987204 2.424555 8.688609 30 C 10.014679 5.216017 12.155835 2.801069 9.721303 31 C 11.241138 6.621023 13.425782 4.229721 10.797858 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815493 6.126466 4.642670 3.869750 34 H 2.645209 4.589942 5.111003 6.037914 4.133856 35 H 6.389546 4.861605 5.729218 4.885455 6.511150 36 H 6.128666 5.779459 4.317204 6.388267 6.558665 37 H 6.990753 4.636524 5.931935 5.352018 7.578437 38 H 3.677786 5.656140 5.121140 5.612104 3.142319 39 H 4.678442 7.270165 3.372959 7.412488 4.269613 40 H 4.999995 8.506772 2.161903 9.977059 6.282068 41 H 5.756060 9.426843 2.144175 9.832059 5.514584 42 H 1.081217 6.932724 5.129931 8.201106 3.147972 43 H 7.601867 1.080651 9.814568 2.947166 8.461401 44 H 3.133818 8.477070 6.176576 8.506076 1.081398 45 H 9.018522 2.730276 11.340663 2.164136 9.447406 46 H 7.359796 4.036576 8.847557 2.145799 7.026652 47 H 10.755714 5.070228 13.190912 3.407444 10.804836 48 H 9.430179 5.897188 11.140183 3.408207 8.785258 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805283 6.136964 8.072392 7.515526 8.387993 33 H 5.722962 4.951012 6.823945 6.188680 7.029319 34 H 7.064698 6.497797 8.284405 7.805249 8.616538 35 H 6.221866 4.672646 7.160948 5.858501 7.009835 36 H 7.681660 6.353251 8.739109 7.592273 8.704867 37 H 6.510079 5.542081 7.606044 6.792121 7.733716 38 H 6.935825 5.266493 7.790146 6.342437 7.536056 39 H 8.799232 7.013731 9.684901 8.089081 9.373517 40 H 11.144187 10.235124 12.380559 11.565752 12.578986 41 H 11.211403 9.484445 12.144835 10.563676 11.854751 42 H 9.182131 8.519791 10.299895 9.712260 10.545973 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628423 8.158895 10.340757 8.982239 10.048082 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346553 3.260660 0.000000 34 H 9.978151 2.602799 1.779958 0.000000 35 H 8.251236 3.058822 4.252117 4.736963 0.000000 36 H 9.983280 2.498965 4.712834 4.525492 1.776459 37 H 9.042138 2.476300 4.854053 4.871675 1.774444 38 H 8.703382 4.031756 2.589334 3.459933 3.477962 39 H 10.522058 4.307732 4.524260 4.585401 3.528866 40 H 13.936276 4.492659 6.144198 4.648946 6.446972 41 H 12.999048 5.794673 6.597300 6.122059 5.549827 42 H 11.818796 4.889799 3.589300 2.545015 6.822229 43 H 6.631455 5.145560 4.654396 5.370164 5.918748 44 H 11.027728 6.955231 4.763435 5.186011 7.107039 45 H 4.580328 6.837423 5.915346 7.075613 6.690416 46 H 4.597038 5.568308 4.474405 5.998672 3.809666 47 H 2.673508 8.950714 7.707092 9.120056 8.182338 48 H 2.674384 8.044785 6.687164 8.335640 6.072885 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147061 4.691987 2.415592 0.000000 40 H 4.946925 6.145434 6.049636 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507654 5.346116 4.635674 43 H 6.816072 5.598822 6.649551 8.330699 9.346435 44 H 7.242014 8.324911 3.666387 4.653243 7.098188 45 H 7.995471 6.727397 7.455568 9.302914 11.180905 46 H 5.518119 4.924102 4.365782 5.997858 9.479421 47 H 9.726752 8.522600 8.816971 10.741556 13.282992 48 H 7.835562 7.201553 6.436686 8.065945 11.908741 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472026 7.596043 0.000000 44 H 5.778465 4.165007 9.283886 0.000000 45 H 11.649226 9.215849 2.257400 10.094246 0.000000 46 H 8.466191 7.973211 4.789501 7.416686 4.295727 47 H 13.195576 11.108997 4.704657 11.264484 2.453954 48 H 10.508281 10.125076 6.341309 8.960148 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473506854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2424 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002514 -0.000001713 2 9 0.000000401 -0.000001892 -0.000000185 3 9 -0.000000144 0.000001122 0.000000337 4 8 -0.000000218 0.000001155 0.000000509 5 7 0.000000100 -0.000000752 0.000002364 6 7 0.000000064 -0.000000214 -0.000001156 7 7 -0.000000239 0.000000414 0.000003128 8 7 -0.000000112 -0.000000801 0.000004452 9 7 -0.000000385 0.000001932 -0.000000579 10 6 0.000000054 0.000000076 0.000000189 11 6 0.000000140 -0.000000351 -0.000001290 12 6 0.000000193 -0.000001120 0.000001139 13 6 0.000000042 0.000000353 0.000000195 14 6 -0.000000081 0.000000862 -0.000002236 15 6 0.000000260 -0.000000807 -0.000001382 16 6 -0.000000043 -0.000000642 -0.000000100 17 6 -0.000000425 0.000001591 0.000000363 18 6 0.000000229 -0.000000950 -0.000001432 19 6 -0.000000005 -0.000000394 -0.000000114 20 6 -0.000000442 0.000001831 0.000000617 21 6 0.000000107 -0.000001521 0.000003315 22 6 0.000000506 -0.000002237 -0.000001633 23 6 -0.000000120 0.000000879 0.000000299 24 6 0.000000140 -0.000000356 -0.000001181 25 6 -0.000000021 0.000000053 0.000004171 26 6 0.000000226 -0.000001061 -0.000001458 27 6 -0.000000197 0.000000956 -0.000000789 28 6 0.000000084 -0.000000532 -0.000001166 29 6 -0.000000390 0.000001556 -0.000000683 30 6 -0.000000132 0.000000843 -0.000000890 31 6 -0.000000061 0.000001514 -0.000000817 32 1 0.000000272 -0.000001091 -0.000001586 33 1 0.000000175 -0.000001180 0.000001165 34 1 0.000000331 -0.000001999 0.000000843 35 1 -0.000000239 0.000001636 -0.000001949 36 1 -0.000000159 0.000001250 -0.000002203 37 1 0.000000012 0.000000569 -0.000003256 38 1 -0.000000315 0.000001248 0.000001502 39 1 -0.000000454 0.000002353 0.000000689 40 1 0.000000263 -0.000001174 -0.000000198 41 1 -0.000000551 0.000002843 0.000000771 42 1 0.000000329 -0.000002387 0.000002968 43 1 0.000000661 -0.000003047 -0.000001798 44 1 -0.000000404 0.000000991 0.000005014 45 1 0.000000471 -0.000002067 -0.000001787 46 1 -0.000000239 0.000001504 -0.000000609 47 1 0.000000281 -0.000001021 -0.000001477 48 1 -0.000000475 0.000002580 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005014 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000034 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= -5.41D-11 DEPred=-3.26D-12 R= 1.66D+01 Trust test= 1.66D+01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00199 0.00276 0.00369 0.00549 Eigenvalues --- 0.00561 0.00979 0.01255 0.01493 0.01580 Eigenvalues --- 0.01821 0.01916 0.01961 0.02071 0.02082 Eigenvalues --- 0.02136 0.02146 0.02162 0.02175 0.02195 Eigenvalues --- 0.02196 0.02209 0.02212 0.02238 0.02247 Eigenvalues --- 0.02258 0.02271 0.02278 0.02307 0.02472 Eigenvalues --- 0.02519 0.02625 0.02897 0.03247 0.03871 Eigenvalues --- 0.04881 0.04953 0.05518 0.05621 0.05697 Eigenvalues --- 0.05808 0.05862 0.06500 0.06676 0.06820 Eigenvalues --- 0.07536 0.08073 0.08533 0.09359 0.12378 Eigenvalues --- 0.14356 0.14770 0.15807 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16021 Eigenvalues --- 0.16077 0.16091 0.16133 0.16910 0.17455 Eigenvalues --- 0.17728 0.18897 0.20231 0.21988 0.22370 Eigenvalues --- 0.22783 0.23102 0.23465 0.23869 0.24232 Eigenvalues --- 0.24460 0.24715 0.24957 0.25011 0.25107 Eigenvalues --- 0.25159 0.25737 0.25881 0.26635 0.27379 Eigenvalues --- 0.28684 0.28733 0.29656 0.30523 0.31431 Eigenvalues --- 0.32602 0.33089 0.34140 0.34446 0.34485 Eigenvalues --- 0.34531 0.34667 0.34821 0.35088 0.35199 Eigenvalues --- 0.35403 0.35420 0.35468 0.35514 0.35554 Eigenvalues --- 0.35617 0.35655 0.35823 0.35950 0.36031 Eigenvalues --- 0.36499 0.41395 0.42237 0.42495 0.42781 Eigenvalues --- 0.43067 0.44928 0.45118 0.45869 0.46253 Eigenvalues --- 0.46747 0.46988 0.47621 0.47702 0.47781 Eigenvalues --- 0.48745 0.49073 0.49493 0.50448 0.52876 Eigenvalues --- 0.53648 0.54275 0.56357 0.56993 0.61323 Eigenvalues --- 0.64535 0.66775 1.26761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.07805921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74680 0.25320 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 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 -0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 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1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 -0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 -0.00000 0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 0.00000 0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D4 3.13354 0.00000 -0.00000 0.00000 0.00000 3.13354 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 0.00000 1.39698 D8 3.10358 -0.00000 -0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 -0.00000 -0.00000 -0.98874 D11 1.09640 -0.00000 -0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12599 D13 2.10486 -0.00000 -0.00000 -0.00000 -0.00000 2.10485 D14 -2.09319 -0.00000 -0.00000 -0.00000 -0.00000 -2.09319 D15 -0.03239 -0.00000 -0.00000 -0.00000 -0.00000 -0.03240 D16 -0.00604 0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D22 0.00331 -0.00000 -0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 0.00000 -0.00000 -0.00000 -0.00000 0.00473 D25 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 -0.00000 -0.00000 -0.91714 D31 1.24913 -0.00000 -0.00000 -0.00000 -0.00000 1.24912 D32 -2.98516 0.00000 -0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 -0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82146 -0.00000 -0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 -0.00000 -0.00000 -0.00000 1.17938 D37 -2.93753 -0.00000 -0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 -0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 -0.00000 -0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 -0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 -0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 -0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.350063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706906 2.571201 2 9 0 -3.564565 -1.105322 1.741167 3 9 0 -7.000137 -1.093520 -1.430085 4 8 0 -0.861771 0.275494 -1.258429 5 7 0 -2.122308 2.034144 0.721372 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818834 2.733229 -0.392166 8 7 0 -3.501164 3.733168 0.724271 9 7 0 8.640346 0.951397 -1.672333 10 6 0 -1.551567 -0.213998 -0.138219 11 6 0 -0.886395 -1.566803 0.263274 12 6 0 -1.423460 0.801865 1.019794 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802937 -2.518180 -0.931508 15 6 0 0.476648 -1.387760 0.874393 16 6 0 -3.962203 -0.885178 0.468905 17 6 0 -3.505774 -0.253406 -1.770220 18 6 0 2.647601 -0.971230 1.061106 19 6 0 -5.297947 -1.106806 0.179767 20 6 0 -4.837867 -0.462820 -2.111786 21 6 0 -3.127361 2.640797 1.370105 22 6 0 2.399823 -1.308852 2.368511 23 6 0 -5.713306 -0.886412 -1.124687 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675518 3.740233 -0.346791 26 6 0 5.121644 -0.596110 1.253098 27 6 0 4.007556 -0.140661 -0.839287 28 6 0 6.330155 -0.206232 0.701566 29 6 0 5.211357 0.250859 -1.402137 30 6 0 6.381974 0.221130 -0.632898 31 6 0 7.627030 0.623679 -1.206341 32 1 0 -1.531039 -2.011386 1.027979 33 1 0 -0.364670 1.030350 1.166972 34 1 0 -1.837367 0.404573 1.946599 35 1 0 -0.144503 -2.104948 -1.696935 36 1 0 -1.792991 -2.678362 -1.366044 37 1 0 -0.405632 -3.485378 -0.613019 38 1 0 -1.054409 1.230735 -1.320749 39 1 0 -2.797410 0.069866 -2.524664 40 1 0 -5.986398 -1.439295 0.947405 41 1 0 -5.196563 -0.303440 -3.122337 42 1 0 -3.541989 2.262155 2.294088 43 1 0 3.082638 -1.341128 3.205487 44 1 0 -2.695539 4.502748 -1.113338 45 1 0 5.102656 -0.931933 2.284649 46 1 0 3.095850 -0.119991 -1.425708 47 1 0 7.237108 -0.232898 1.296034 48 1 0 5.251804 0.581209 -2.434685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602955 4.267239 6.291518 0.000000 5 N 5.065148 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708538 3.119300 4.802170 7 N 5.923237 4.725797 6.524353 2.776120 1.349364 8 N 7.145667 4.944602 6.338847 4.780482 2.188135 9 N 9.346872 12.839078 15.775458 9.535113 11.078668 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905932 14 C 3.915660 4.094623 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964930 4.387511 5.647984 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394559 4.108449 2.353275 4.133119 4.651439 21 C 5.946698 3.789755 6.065029 4.199613 1.341273 22 C 1.711199 6.000742 10.140756 5.128630 5.859894 23 C 7.488703 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628524 11.122763 5.182875 6.602925 25 C 7.064429 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714800 12.425154 6.547421 7.725012 27 C 4.970871 8.057687 11.064640 4.905018 6.688846 28 C 6.075239 9.989726 13.528781 7.469769 8.744359 29 C 6.288261 9.420000 12.285305 6.074878 7.840411 30 C 6.762083 10.311610 13.470141 7.270907 8.800220 31 C 8.186766 11.701668 14.729319 8.496098 10.037683 32 H 2.769124 2.337695 6.065937 3.302333 4.099991 33 H 3.271446 3.889745 7.435385 2.588337 2.072547 34 H 3.395932 2.303302 6.348265 3.352709 2.058610 35 H 4.378573 4.951426 6.934977 2.524533 5.185750 36 H 4.785606 3.907388 5.443362 3.099035 5.164637 37 H 3.825307 4.602794 7.062299 3.843017 5.932344 38 H 5.198608 4.597106 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850970 3.412643 6.090058 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172388 6.682421 44 H 7.999579 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685975 12.661080 7.041710 7.965020 46 H 4.899612 7.440504 10.142816 3.980848 6.039819 47 H 6.775534 10.845985 14.521416 8.507384 9.647195 48 H 7.111894 9.900025 12.406611 6.233204 8.151640 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606856 10.686823 12.684567 0.000000 10 C 3.225047 2.970196 4.486083 10.372403 0.000000 11 C 2.493217 4.448518 5.927835 10.042245 1.560042 12 C 3.574497 2.424895 3.605097 10.418737 1.545763 13 C 4.665273 3.410805 4.381636 11.814034 1.533405 14 C 3.019225 5.375894 7.007238 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648321 12.914417 2.574927 17 C 5.491364 3.696591 4.702688 12.206120 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213176 5.191364 14.210647 3.864400 20 C 6.826390 4.720846 5.237968 13.559328 3.841438 21 C 6.047905 2.196903 1.322916 12.271488 3.592774 22 C 2.313636 6.461952 7.933923 7.770539 4.805818 23 C 7.388280 5.367057 5.445433 14.481187 4.329588 24 C 2.452006 6.698606 8.599584 5.392198 5.541388 25 C 6.393927 1.322885 1.352374 11.729597 4.116152 26 C 3.740935 7.871570 9.663080 4.830547 6.827409 27 C 2.827272 6.511987 8.592563 4.832112 5.603634 28 C 4.874853 8.731707 10.591234 3.508915 7.926339 29 C 4.211897 7.523682 9.620609 3.510231 6.895703 30 C 5.068025 8.580317 10.576046 2.591131 7.960849 31 C 6.462642 9.712746 11.714644 1.162478 9.278428 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957522 2.728608 4.163989 9.442362 2.158854 34 H 4.052696 3.300425 3.916868 11.098565 2.193349 35 H 2.786642 5.283348 7.156327 9.301366 2.825795 36 H 4.056747 5.498584 6.956651 11.050950 2.763861 37 H 3.253730 6.380987 7.967313 10.130984 3.498647 38 H 3.779315 1.924604 4.053503 9.705148 1.932045 39 H 5.262974 3.549459 4.946779 11.503297 2.706995 40 H 7.578355 6.047561 5.742870 15.050584 4.727331 41 H 7.568412 5.299457 5.827948 13.969151 4.711577 42 H 6.398526 3.226009 2.151714 12.878660 4.001154 43 H 3.357428 7.319010 8.674754 7.741894 5.824658 44 H 7.098078 2.102355 2.148974 11.892302 4.950477 45 H 4.104285 8.276822 9.910786 5.632041 7.117893 46 H 2.445606 5.776088 7.936614 5.652445 4.823375 47 H 5.841745 9.677707 11.461548 3.490392 8.904956 48 H 4.841541 7.667920 9.824882 3.492912 7.224401 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823005 20 C 4.740657 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562502 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696801 8.332071 6.600570 4.727168 27 C 5.215388 5.817256 7.052342 5.366744 4.118163 28 C 7.356755 7.825348 9.435240 7.674181 5.974063 29 C 6.577239 7.084501 8.321769 6.637832 5.503193 30 C 7.538502 7.999590 9.435861 7.695190 6.303438 31 C 8.912709 9.321952 10.734800 9.000620 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912436 6.384237 5.611315 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352775 6.869942 8.599339 6.909116 4.857628 46 H 4.561162 5.220580 6.206732 4.603921 3.709167 47 H 8.296818 8.726538 10.419206 8.650247 6.871339 48 H 7.040627 7.519392 8.571978 6.966036 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811439 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287335 6.818534 4.491422 4.968081 22 C 6.653073 7.288288 1.372841 8.005441 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791060 1.469612 9.261216 9.159368 25 C 4.869840 4.320258 7.246768 5.536080 5.045455 26 C 9.122215 9.148237 2.509675 10.487170 10.513424 27 C 8.110655 7.571622 2.480084 9.410860 8.942290 28 C 10.317352 10.141867 3.778320 11.674591 11.519788 29 C 9.431097 8.739459 3.759510 10.714063 10.099498 30 C 10.461353 9.964249 4.270471 11.783225 11.337537 31 C 11.806500 11.181528 5.699103 13.113768 12.544879 32 H 2.737055 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774082 4.169122 5.121119 35 H 4.555606 3.838193 4.085089 5.574611 4.989625 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570177 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779954 7.091266 4.347832 5.340086 43 H 7.571430 8.327542 2.219110 8.913141 9.580147 44 H 5.756533 4.869186 7.952470 6.317574 5.499394 45 H 9.245041 9.539781 2.743337 10.612900 10.879463 46 H 7.347869 6.611953 2.666417 8.602742 7.970703 47 H 11.248741 11.171922 4.654449 12.614966 12.548750 48 H 9.771339 8.822316 4.627364 10.999182 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035107 8.843288 0.000000 24 C 7.812732 2.537657 9.795541 0.000000 25 C 2.088218 7.656710 5.589197 7.941002 0.000000 26 C 8.862129 3.026625 11.096589 1.402550 9.064174 27 C 7.970254 3.773519 9.753602 1.402124 7.743859 28 C 9.899350 4.409307 12.200115 2.423994 9.888164 29 C 9.106665 4.955322 10.987203 2.424555 8.688629 30 C 10.014702 5.216017 12.155834 2.801070 9.721322 31 C 11.241164 6.621023 13.425782 4.229721 10.797881 32 H 4.930324 4.212155 4.836414 5.685530 6.023367 33 H 3.204257 3.815493 6.126466 4.642683 3.869750 34 H 2.645209 4.589946 5.111002 6.037927 4.133856 35 H 6.389544 4.861606 5.729212 4.885452 6.511149 36 H 6.128662 5.779459 4.317199 6.388264 6.558665 37 H 6.990751 4.636525 5.931933 5.352011 7.578437 38 H 3.677785 5.656135 5.121140 5.612105 3.142319 39 H 4.678437 7.270162 3.372959 7.412485 4.269611 40 H 4.999991 8.506777 2.161903 9.977063 6.282068 41 H 5.756054 9.426842 2.144175 9.832056 5.514582 42 H 1.081217 6.932731 5.129923 8.201123 3.147972 43 H 7.601871 1.080651 9.814571 2.947166 8.461398 44 H 3.133818 8.477067 6.176576 8.506086 1.081399 45 H 9.018535 2.730276 11.340665 2.164136 9.447413 46 H 7.359815 4.036576 8.847556 2.145799 7.026669 47 H 10.755734 5.070227 13.190913 3.407444 10.804850 48 H 9.430203 5.897188 11.140182 3.408207 8.785281 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722974 4.951030 6.823960 6.188700 7.029337 34 H 7.064711 6.497812 8.284419 7.805265 8.616555 35 H 6.221864 4.672641 7.160945 5.858495 7.009830 36 H 7.681657 6.353247 8.739105 7.592268 8.704862 37 H 6.510073 5.542072 7.606035 6.792109 7.733706 38 H 6.935826 5.266499 7.790149 6.342445 7.536062 39 H 8.799229 7.013728 9.684898 8.089078 9.373514 40 H 11.144192 10.235127 12.380564 11.565755 12.578990 41 H 11.211400 9.484440 12.144831 10.563671 11.854746 42 H 9.182150 8.519812 10.299917 9.712284 10.545998 43 H 2.919661 4.319350 4.254877 5.319405 5.297119 44 H 9.628432 8.158911 10.340770 8.982258 10.048100 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346573 3.260658 0.000000 34 H 9.978168 2.602798 1.779958 0.000000 35 H 8.251231 3.058822 4.252121 4.736964 0.000000 36 H 9.983275 2.498964 4.712835 4.525490 1.776459 37 H 9.042126 2.476301 4.854055 4.871676 1.774444 38 H 8.703389 4.031756 2.589334 3.459932 3.477963 39 H 10.522055 4.307735 4.524260 4.585401 3.528862 40 H 13.936280 4.492661 6.144199 4.648946 6.446966 41 H 12.999043 5.794677 6.597299 6.122058 5.549821 42 H 11.818824 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654394 5.370169 5.918750 44 H 11.027749 6.955231 4.763434 5.186011 7.107040 45 H 4.580328 6.837422 5.915354 7.075623 6.690415 46 H 4.597038 5.568308 4.474424 5.998687 3.809659 47 H 2.673509 8.950713 7.707106 9.120070 8.182335 48 H 2.674384 8.044784 6.687185 8.335658 6.072878 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147065 4.691988 2.415591 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770414 2.500501 4.298466 42 H 6.392516 7.163947 4.507653 5.346110 4.635668 43 H 6.816073 5.598823 6.649545 8.330696 9.346442 44 H 7.242016 8.324911 3.666387 4.653242 7.098189 45 H 7.995469 6.727392 7.455567 9.302910 11.180910 46 H 5.518115 4.924091 4.365790 5.997855 9.479423 47 H 9.726749 8.522592 8.816973 10.741552 13.282998 48 H 7.835556 7.201541 6.436696 8.065942 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472025 7.596050 0.000000 44 H 5.778463 4.165007 9.283881 0.000000 45 H 11.649224 9.215866 2.257400 10.094251 0.000000 46 H 8.466186 7.973231 4.789501 7.416702 4.295727 47 H 13.195573 11.109020 4.704657 11.264496 2.453954 48 H 10.508275 10.125101 6.341309 8.960172 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470711703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2762 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2253 2124. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000518 -0.000002524 -0.000001741 2 9 0.000000439 -0.000001876 -0.000000165 3 9 -0.000000127 0.000001136 0.000000355 4 8 -0.000000263 0.000001175 0.000000503 5 7 0.000000072 -0.000000727 0.000002363 6 7 0.000000092 -0.000000170 -0.000001177 7 7 -0.000000284 0.000000383 0.000003095 8 7 -0.000000124 -0.000000773 0.000004503 9 7 -0.000000333 0.000001959 -0.000000599 10 6 0.000000067 0.000000054 0.000000200 11 6 0.000000097 -0.000000283 -0.000001285 12 6 0.000000153 -0.000001106 0.000001170 13 6 0.000000053 0.000000359 0.000000219 14 6 -0.000000058 0.000000860 -0.000002235 15 6 0.000000245 -0.000000877 -0.000001373 16 6 -0.000000096 -0.000000656 -0.000000178 17 6 -0.000000414 0.000001583 0.000000392 18 6 0.000000184 -0.000000959 -0.000001448 19 6 0.000000045 -0.000000376 -0.000000085 20 6 -0.000000444 0.000001827 0.000000630 21 6 0.000000161 -0.000001580 0.000003381 22 6 0.000000527 -0.000002253 -0.000001606 23 6 -0.000000163 0.000000868 0.000000272 24 6 0.000000154 -0.000000346 -0.000001204 25 6 0.000000043 0.000000033 0.000004097 26 6 0.000000235 -0.000001069 -0.000001468 27 6 -0.000000179 0.000000948 -0.000000766 28 6 0.000000136 -0.000000493 -0.000001230 29 6 -0.000000329 0.000001563 -0.000000668 30 6 -0.000000107 0.000000854 -0.000000885 31 6 -0.000000231 0.000001454 -0.000000739 32 1 0.000000251 -0.000001083 -0.000001598 33 1 0.000000157 -0.000001175 0.000001163 34 1 0.000000348 -0.000002001 0.000000824 35 1 -0.000000241 0.000001636 -0.000001942 36 1 -0.000000163 0.000001253 -0.000002205 37 1 0.000000013 0.000000566 -0.000003247 38 1 -0.000000288 0.000001241 0.000001494 39 1 -0.000000449 0.000002338 0.000000686 40 1 0.000000255 -0.000001164 -0.000000213 41 1 -0.000000551 0.000002841 0.000000763 42 1 0.000000338 -0.000002386 0.000002969 43 1 0.000000655 -0.000003043 -0.000001795 44 1 -0.000000405 0.000000990 0.000005000 45 1 0.000000467 -0.000002068 -0.000001795 46 1 -0.000000248 0.000001500 -0.000000601 47 1 0.000000260 -0.000001013 -0.000001504 48 1 -0.000000469 0.000002580 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= 1.86D-11 DEPred=-1.35D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00082 0.00218 0.00287 0.00360 0.00549 Eigenvalues --- 0.00563 0.00979 0.01241 0.01497 0.01588 Eigenvalues --- 0.01823 0.01943 0.01967 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02167 0.02176 0.02195 Eigenvalues --- 0.02199 0.02209 0.02211 0.02239 0.02249 Eigenvalues --- 0.02261 0.02272 0.02278 0.02310 0.02471 Eigenvalues --- 0.02520 0.02631 0.02897 0.03238 0.03888 Eigenvalues --- 0.04871 0.04958 0.05519 0.05618 0.05695 Eigenvalues --- 0.05799 0.05862 0.06541 0.06673 0.06818 Eigenvalues --- 0.07561 0.08150 0.08547 0.09377 0.12361 Eigenvalues --- 0.14393 0.14639 0.15774 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16022 Eigenvalues --- 0.16062 0.16084 0.16147 0.16909 0.17389 Eigenvalues --- 0.17740 0.18927 0.20168 0.21987 0.22344 Eigenvalues --- 0.22748 0.23069 0.23448 0.23867 0.24193 Eigenvalues --- 0.24403 0.24701 0.24943 0.25011 0.25056 Eigenvalues --- 0.25132 0.25735 0.25881 0.26601 0.27379 Eigenvalues --- 0.28650 0.28712 0.29658 0.30482 0.31481 Eigenvalues --- 0.32589 0.32946 0.34024 0.34451 0.34483 Eigenvalues --- 0.34521 0.34656 0.34821 0.35104 0.35236 Eigenvalues --- 0.35406 0.35417 0.35461 0.35507 0.35557 Eigenvalues --- 0.35610 0.35659 0.35805 0.35954 0.36030 Eigenvalues --- 0.36440 0.41363 0.42149 0.42485 0.42669 Eigenvalues --- 0.43096 0.44665 0.45117 0.45880 0.46259 Eigenvalues --- 0.46752 0.46978 0.47601 0.47705 0.47832 Eigenvalues --- 0.48698 0.49079 0.49506 0.50377 0.52864 Eigenvalues --- 0.53499 0.54370 0.56365 0.57031 0.61363 Eigenvalues --- 0.64485 0.66692 1.26692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.56417410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.24135834D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.382854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706949 2.571198 2 9 0 -3.564558 -1.105291 1.741183 3 9 0 -7.000150 -1.093507 -1.430047 4 8 0 -0.861772 0.275457 -1.258452 5 7 0 -2.122277 2.034146 0.721335 6 7 0 1.547166 -1.025377 0.236490 7 7 0 -1.818806 2.733210 -0.392216 8 7 0 -3.501112 3.733187 0.724224 9 7 0 8.640319 0.951484 -1.672301 10 6 0 -1.551564 -0.214014 -0.138230 11 6 0 -0.886402 -1.566818 0.263279 12 6 0 -1.423440 0.801863 1.019769 13 6 0 -3.028295 -0.454904 -0.473743 14 6 0 -0.802951 -2.518210 -0.931492 15 6 0 0.476642 -1.387779 0.874396 16 6 0 -3.962203 -0.885163 0.468920 17 6 0 -3.505782 -0.253430 -1.770217 18 6 0 2.647594 -0.971248 1.061109 19 6 0 -5.297950 -1.106783 0.179794 20 6 0 -4.837880 -0.462838 -2.111771 21 6 0 -3.127316 2.640820 1.370070 22 6 0 2.399821 -1.308889 2.368510 23 6 0 -5.713316 -0.886406 -1.124660 24 6 0 3.942184 -0.567592 0.494665 25 6 0 -2.675477 3.740225 -0.346847 26 6 0 5.121648 -0.596188 1.253080 27 6 0 4.007527 -0.140564 -0.839250 28 6 0 6.330155 -0.206288 0.701555 29 6 0 5.211324 0.250979 -1.402093 30 6 0 6.381955 0.221174 -0.632878 31 6 0 7.627007 0.623747 -1.206315 32 1 0 -1.531049 -2.011389 1.027988 33 1 0 -0.364647 1.030340 1.166937 34 1 0 -1.837344 0.404587 1.946582 35 1 0 -0.144510 -2.104993 -1.696923 36 1 0 -1.793005 -2.678387 -1.366030 37 1 0 -0.405656 -3.485409 -0.612991 38 1 0 -1.054400 1.230699 -1.320782 39 1 0 -2.797420 0.069823 -2.524670 40 1 0 -5.986400 -1.439254 0.947442 41 1 0 -5.196580 -0.303471 -3.122323 42 1 0 -3.541939 2.262197 2.294063 43 1 0 3.082638 -1.341169 3.205484 44 1 0 -2.695497 4.502729 -1.113405 45 1 0 5.102674 -0.932095 2.284604 46 1 0 3.095810 -0.119835 -1.425652 47 1 0 7.237119 -0.233016 1.296003 48 1 0 5.251757 0.581406 -2.434617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602974 4.267239 6.291518 0.000000 5 N 5.065176 3.602267 6.180963 2.932817 0.000000 6 N 2.560107 5.329185 8.708536 3.119295 4.802142 7 N 5.923267 4.725794 6.524353 2.776118 1.349364 8 N 7.145694 4.944603 6.338858 4.780483 2.188135 9 N 9.346870 12.839050 15.775454 9.535094 11.078589 10 C 3.854560 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834598 12 C 3.662788 2.956698 6.379163 2.404759 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905933 14 C 3.915647 4.094632 6.378371 2.813350 5.019602 15 C 1.747746 4.142755 7.829398 3.017739 4.299695 16 C 5.223071 1.351011 3.588677 3.734103 3.459971 17 C 6.249389 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250704 9.964927 4.387515 5.647965 19 C 6.529315 2.332935 2.342914 4.864033 4.499289 20 C 7.394562 4.108449 2.353275 4.133118 4.651442 21 C 5.946723 3.789756 6.065039 4.199614 1.341273 22 C 1.711199 6.000734 10.140754 5.128645 5.859901 23 C 7.488702 3.588611 1.338691 4.990521 4.983260 24 C 3.976586 7.628506 11.122760 5.182871 6.602887 25 C 7.064458 5.350641 6.575795 4.015616 2.087523 26 C 4.701109 8.714792 12.425155 6.547432 7.725015 27 C 4.970869 8.057654 11.064633 4.904985 6.688743 28 C 6.075239 9.989713 13.528781 7.469774 8.744344 29 C 6.288259 9.419966 12.285297 6.074844 7.840302 30 C 6.762081 10.311586 13.470138 7.270892 8.800155 31 C 8.186765 11.701642 14.729315 8.496080 10.037609 32 H 2.769121 2.337695 6.065930 3.302333 4.099992 33 H 3.271479 3.889743 7.435385 2.588338 2.072547 34 H 3.395952 2.303299 6.348265 3.352709 2.058611 35 H 4.378560 4.951435 6.934993 2.524532 5.185750 36 H 4.785596 3.907404 5.443372 3.099026 5.164637 37 H 3.825284 4.602799 7.062303 3.843016 5.932343 38 H 5.198631 4.597105 6.384811 0.976462 2.440519 39 H 6.457125 4.490757 4.496051 2.322139 3.853691 40 H 6.932514 2.570384 2.607620 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448807 42 H 5.850991 3.412648 6.090071 4.873479 2.130944 43 H 2.446808 6.810655 11.100095 6.172404 6.682431 44 H 7.999609 6.352466 7.067401 4.610142 3.128699 45 H 4.432395 8.685977 12.661083 7.041736 7.965068 46 H 4.899609 7.440461 10.142804 3.980787 6.039671 47 H 6.775535 10.845979 14.521419 8.507397 9.647205 48 H 7.111892 9.899983 12.406600 6.233154 8.151495 6 7 8 9 10 6 N 0.000000 7 N 5.084488 0.000000 8 N 6.954634 2.253119 0.000000 9 N 7.606857 10.686743 12.684461 0.000000 10 C 3.225035 2.970195 4.486085 10.372378 0.000000 11 C 2.493217 4.448516 5.927836 10.042247 1.560042 12 C 3.574470 2.424895 3.605097 10.418678 1.545763 13 C 4.665266 3.410804 4.381642 11.814017 1.533405 14 C 3.019236 5.375891 7.007242 10.087760 2.549315 15 C 1.297799 4.884255 6.486091 8.865858 2.552794 16 C 5.516052 4.292823 4.648326 12.914397 2.574928 17 C 5.491362 3.696592 4.702699 12.206112 2.546351 18 C 1.376179 5.981964 7.749309 6.861572 4.432239 19 C 6.845835 5.213174 5.191372 14.210632 3.864400 20 C 6.826389 4.720847 5.237981 13.559324 3.841439 21 C 6.047875 2.196904 1.322916 12.271394 3.592776 22 C 2.313636 6.461965 7.933928 7.770537 4.805824 23 C 7.388277 5.367057 5.445444 14.481180 4.329588 24 C 2.452006 6.698572 8.599539 5.392198 5.541376 25 C 6.393900 1.322884 1.352374 11.729499 4.116152 26 C 3.740933 7.871582 9.663083 4.830547 6.827412 27 C 2.827275 6.511880 8.592442 4.832112 5.603598 28 C 4.874851 8.731698 10.591213 3.508915 7.926335 29 C 4.211899 7.523567 9.620475 3.510231 6.895667 30 C 5.068025 8.580252 10.575962 2.591131 7.960829 31 C 6.462643 9.712671 11.714548 1.162479 9.278405 32 H 3.327777 4.960948 6.080589 10.932836 2.142672 33 H 2.957488 2.728609 4.163987 9.442293 2.158854 34 H 4.052669 3.300425 3.916869 11.098506 2.193348 35 H 2.786651 5.283345 7.156331 9.301390 2.825796 36 H 4.056754 5.498578 6.956657 11.050973 2.763860 37 H 3.253751 6.380984 7.967315 10.131032 3.498646 38 H 3.779302 1.924602 4.053504 9.705107 1.932045 39 H 5.262974 3.549461 4.946790 11.503292 2.706994 40 H 7.578348 6.047559 5.742876 15.050567 4.727332 41 H 7.568414 5.299459 5.827962 13.969153 4.711577 42 H 6.398495 3.226009 2.151714 12.878564 4.001158 43 H 3.357428 7.319028 8.674762 7.741890 5.824666 44 H 7.098053 2.102355 2.148974 11.892200 4.950476 45 H 4.104279 8.276878 9.910841 5.632042 7.117910 46 H 2.445612 5.775925 7.936443 5.652445 4.823319 47 H 5.841743 9.677725 11.461557 3.490392 8.904961 48 H 4.841545 7.667759 9.824699 3.492912 7.224352 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394963 3.822156 4.485575 17 C 3.566686 3.637831 1.396221 3.624636 4.913291 18 C 3.671561 4.440602 5.902380 4.274320 2.218421 19 C 4.436255 4.400037 2.450182 4.840672 5.823002 20 C 4.740655 4.802543 2.440861 4.679558 6.165781 21 C 4.893966 2.531337 3.604575 6.108638 5.428059 22 C 3.911239 4.570744 6.186447 4.755021 2.436641 23 C 5.068376 5.084473 2.796288 5.178010 6.524046 24 C 4.936318 5.562469 7.038330 5.324955 3.581464 25 C 5.633627 3.474077 4.211852 6.558672 6.141964 26 C 6.165913 6.696802 8.332073 6.600560 4.727166 27 C 5.215391 5.817174 7.052318 5.366787 4.118164 28 C 7.356754 7.825335 9.435238 7.674179 5.974061 29 C 6.577242 7.084418 8.321744 6.637874 5.503194 30 C 7.538503 7.999539 9.435847 7.695211 6.303438 31 C 8.912710 9.321896 10.734784 9.000644 7.713839 32 H 1.094529 2.815321 2.630510 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145808 2.576945 34 H 2.761202 1.090013 2.831087 4.230369 3.117161 35 H 2.163891 4.179221 3.540505 1.090952 2.740786 36 H 2.170751 4.235653 2.695550 1.093017 3.440418 37 H 2.163320 4.699201 4.010184 1.093050 2.718607 38 H 3.219251 2.407960 2.730384 3.777446 3.744240 39 H 3.755429 3.871273 2.129541 3.635112 4.939407 40 H 5.147264 5.084136 3.426236 5.618068 6.463660 41 H 5.624587 5.710979 3.426277 5.385981 7.023884 42 H 5.083043 2.871313 3.912444 6.384243 5.611308 43 H 4.945783 5.447447 7.187884 5.796361 3.496764 44 H 6.481318 4.457013 5.009795 7.273817 6.979392 45 H 6.352767 6.869976 8.599351 6.909084 4.857623 46 H 4.561168 5.220463 6.206695 4.603991 3.709170 47 H 8.296815 8.726543 10.419210 8.650235 6.871337 48 H 7.040633 7.519284 8.571944 6.966096 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636830 6.811439 0.000000 19 C 1.384533 2.782557 7.995421 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733853 4.287345 6.818510 4.491430 4.968093 22 C 6.653070 7.288293 1.372841 8.005436 8.554124 23 C 2.367677 2.385499 8.642314 1.386613 1.385708 24 C 7.910806 7.791059 1.469612 9.261207 9.159367 25 C 4.869841 4.320263 7.246752 5.536082 5.045462 26 C 9.122212 9.148243 2.509674 10.487167 10.513429 27 C 8.110631 7.571608 2.480084 9.410841 8.942281 28 C 10.317346 10.141871 3.778319 11.674586 11.519793 29 C 9.431072 8.739444 3.759510 10.714044 10.099489 30 C 10.461336 9.964243 4.270470 11.783213 11.337535 31 C 11.806481 11.181521 5.699102 13.113754 12.544876 32 H 2.737051 3.849668 4.306281 3.965764 4.815727 33 H 4.135068 4.487947 3.618169 5.466189 5.743633 34 H 2.891705 4.126895 4.774061 4.169121 5.121120 35 H 4.555617 3.838204 4.085090 5.574625 4.989639 36 H 3.359779 2.996229 5.340809 4.140550 3.838756 37 H 4.536611 4.625542 4.294875 5.497355 5.570178 38 H 4.016867 2.900673 4.922066 5.071812 4.220006 39 H 3.351164 1.084190 6.602259 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165523 8.915049 3.399936 1.084103 42 H 3.662464 4.779965 7.091239 4.347843 5.340099 43 H 7.571427 8.327548 2.219110 8.913136 9.580150 44 H 5.756533 4.869190 7.952456 6.317575 5.499400 45 H 9.245047 9.539794 2.743335 10.612903 10.879472 46 H 7.347835 6.611928 2.666417 8.602717 7.970687 47 H 11.248741 11.171931 4.654449 12.614965 12.548758 48 H 9.771306 8.822294 4.627364 10.999157 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035117 8.843287 0.000000 24 C 7.812687 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589202 7.940962 0.000000 26 C 8.862128 3.026626 11.096590 1.402549 9.064183 27 C 7.970143 3.773516 9.753590 1.402124 7.743741 28 C 9.899328 4.409307 12.200115 2.423994 9.888151 29 C 9.106544 4.955319 10.987191 2.424555 8.688499 30 C 10.014626 5.216015 12.155828 2.801069 9.721246 31 C 11.241076 6.621021 13.425775 4.229720 10.797791 32 H 4.930328 4.212155 4.836407 5.685532 6.023367 33 H 3.204255 3.815502 6.126466 4.642643 3.869749 34 H 2.645209 4.589945 5.111002 6.037893 4.133856 35 H 6.389548 4.861599 5.729227 4.885460 6.511150 36 H 6.128670 5.779456 4.317209 6.388273 6.558664 37 H 6.990754 4.636517 5.931936 5.352035 7.578437 38 H 3.677786 5.656150 5.121142 5.612090 3.142318 39 H 4.678446 7.270171 3.372959 7.412486 4.269618 40 H 4.999998 8.506770 2.161903 9.977053 6.282069 41 H 5.756066 9.426846 2.144175 9.832059 5.514590 42 H 1.081217 6.932728 5.129936 8.201076 3.147973 43 H 7.601875 1.080651 9.814569 2.947165 8.461413 44 H 3.133819 8.477081 6.176579 8.506048 1.081399 45 H 9.018582 2.730279 11.340670 2.164135 9.447473 46 H 7.359659 4.036572 8.847538 2.145799 7.026496 47 H 10.755739 5.070229 13.190917 3.407444 10.804867 48 H 9.430042 5.897184 11.140165 3.408206 8.785099 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136969 8.072390 7.515531 8.387995 33 H 5.722975 4.950930 6.823944 6.188601 7.029276 34 H 7.064706 6.497735 8.284402 7.805187 8.616504 35 H 6.221850 4.672685 7.160940 5.858539 7.009849 36 H 7.681648 6.353283 8.739102 7.592306 8.704880 37 H 6.510062 5.542144 7.606039 6.792183 7.733746 38 H 6.935838 5.266435 7.790150 6.342378 7.536029 39 H 8.799239 7.013716 9.684906 8.089066 9.373511 40 H 11.144187 10.235108 12.380557 11.565735 12.578976 41 H 11.211408 9.484437 12.144839 10.563668 11.854749 42 H 9.182143 8.519703 10.299891 9.712167 10.545920 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628445 8.158790 10.340760 8.982123 10.048022 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346507 3.260661 0.000000 34 H 9.978112 2.602800 1.779958 0.000000 35 H 8.251253 3.058822 4.252113 4.736961 0.000000 36 H 9.983297 2.498966 4.712831 4.525493 1.776459 37 H 9.042171 2.476299 4.854051 4.871674 1.774445 38 H 8.703351 4.031755 2.589334 3.459932 3.477962 39 H 10.522051 4.307728 4.524262 4.585401 3.528870 40 H 13.936265 4.492658 6.144198 4.648945 6.446980 41 H 12.999046 5.794668 6.597301 6.122059 5.549835 42 H 11.818736 4.889801 3.589299 2.545015 6.822231 43 H 6.631451 5.145561 4.654406 5.370170 5.918741 44 H 11.027657 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837415 5.915397 7.075650 6.690379 46 H 4.597039 5.568317 4.474280 5.998582 3.809739 47 H 2.673508 8.950710 7.707111 9.120070 8.182319 48 H 2.674384 8.044793 6.687057 8.335558 6.072942 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812849 0.000000 39 H 3.147055 4.691985 2.415595 0.000000 40 H 4.946935 6.145437 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770417 2.500501 4.298466 42 H 6.392528 7.163952 4.507654 5.346120 4.635678 43 H 6.816068 5.598814 6.649562 8.330705 9.346434 44 H 7.242012 8.324910 3.666385 4.653247 7.098189 45 H 7.995439 6.727345 7.455605 9.302927 11.180910 46 H 5.518175 4.924202 4.365683 5.997831 9.479397 47 H 9.726736 8.522578 8.816990 10.741565 13.282994 48 H 7.835611 7.201641 6.436601 8.065921 11.908718 41 42 43 44 45 41 H 0.000000 42 H 6.217534 0.000000 43 H 10.472030 7.596049 0.000000 44 H 5.778471 4.165007 9.283899 0.000000 45 H 11.649234 9.215906 2.257411 10.094317 0.000000 46 H 8.466177 7.973084 4.789493 7.416525 4.295727 47 H 13.195584 11.109019 4.704660 11.264518 2.453956 48 H 10.508268 10.124948 6.341302 8.959979 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480277702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3641 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3024 260. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000555 -0.000002552 -0.000001635 2 9 0.000000291 -0.000001877 -0.000000395 3 9 -0.000000350 0.000001089 0.000000258 4 8 -0.000000183 0.000001172 0.000000556 5 7 0.000000146 -0.000000851 0.000002522 6 7 -0.000000049 -0.000000293 -0.000001105 7 7 -0.000000320 0.000000221 0.000003325 8 7 -0.000000034 -0.000000934 0.000004336 9 7 -0.000000452 0.000001899 -0.000000547 10 6 -0.000000150 0.000000055 0.000000203 11 6 0.000000137 -0.000000374 -0.000001336 12 6 0.000000180 -0.000001091 0.000001126 13 6 -0.000000168 0.000000277 0.000000204 14 6 -0.000000116 0.000000894 -0.000002228 15 6 0.000000306 -0.000000751 -0.000001486 16 6 0.000000386 -0.000000535 -0.000000038 17 6 -0.000000251 0.000001576 0.000000561 18 6 0.000000344 -0.000000954 -0.000001294 19 6 0.000000012 -0.000000439 0.000000022 20 6 -0.000000270 0.000001916 0.000000428 21 6 0.000000237 -0.000001425 0.000003048 22 6 0.000000432 -0.000002217 -0.000001723 23 6 -0.000000171 0.000000861 0.000000386 24 6 0.000000065 -0.000000384 -0.000001165 25 6 -0.000000207 0.000000379 0.000004252 26 6 0.000000286 -0.000001007 -0.000001481 27 6 -0.000000095 0.000000975 -0.000000877 28 6 0.000000054 -0.000000453 -0.000001363 29 6 -0.000000219 0.000001515 -0.000000582 30 6 -0.000000153 0.000000839 -0.000000899 31 6 -0.000000163 0.000001495 -0.000000777 32 1 0.000000327 -0.000001097 -0.000001586 33 1 0.000000206 -0.000001184 0.000001166 34 1 0.000000344 -0.000001964 0.000000815 35 1 -0.000000237 0.000001628 -0.000001954 36 1 -0.000000145 0.000001242 -0.000002197 37 1 0.000000032 0.000000555 -0.000003277 38 1 -0.000000339 0.000001235 0.000001458 39 1 -0.000000492 0.000002364 0.000000665 40 1 0.000000242 -0.000001189 -0.000000159 41 1 -0.000000585 0.000002847 0.000000739 42 1 0.000000346 -0.000002383 0.000002964 43 1 0.000000655 -0.000003037 -0.000001800 44 1 -0.000000411 0.000000998 0.000005027 45 1 0.000000472 -0.000002064 -0.000001730 46 1 -0.000000262 0.000001490 -0.000000634 47 1 0.000000255 -0.000001019 -0.000001455 48 1 -0.000000489 0.000002554 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005027 RMS 0.000001363 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 0.000000045 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 9.55D-12 DEPred=-1.38D-11 R=-6.91D-01 Trust test=-6.91D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00078 0.00177 0.00288 0.00366 0.00565 Eigenvalues --- 0.00578 0.00981 0.01257 0.01507 0.01580 Eigenvalues --- 0.01822 0.01937 0.01981 0.02072 0.02081 Eigenvalues --- 0.02136 0.02146 0.02167 0.02177 0.02195 Eigenvalues --- 0.02198 0.02209 0.02212 0.02239 0.02251 Eigenvalues --- 0.02259 0.02273 0.02280 0.02309 0.02479 Eigenvalues --- 0.02520 0.02630 0.02898 0.03229 0.03895 Eigenvalues --- 0.04912 0.04977 0.05526 0.05623 0.05696 Eigenvalues --- 0.05804 0.05865 0.06539 0.06671 0.06823 Eigenvalues --- 0.07569 0.08174 0.08552 0.09375 0.12507 Eigenvalues --- 0.14595 0.15018 0.15789 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16021 Eigenvalues --- 0.16058 0.16086 0.16152 0.16925 0.17449 Eigenvalues --- 0.17747 0.18943 0.20218 0.21990 0.22348 Eigenvalues --- 0.22780 0.23161 0.23455 0.23997 0.24208 Eigenvalues --- 0.24434 0.24713 0.24954 0.25010 0.25071 Eigenvalues --- 0.25142 0.25759 0.25879 0.26632 0.27419 Eigenvalues --- 0.28727 0.28759 0.29654 0.30601 0.31510 Eigenvalues --- 0.32610 0.33096 0.34038 0.34452 0.34492 Eigenvalues --- 0.34529 0.34653 0.34822 0.35122 0.35313 Eigenvalues --- 0.35408 0.35421 0.35471 0.35526 0.35555 Eigenvalues --- 0.35615 0.35657 0.35808 0.35962 0.36039 Eigenvalues --- 0.36404 0.41397 0.42197 0.42528 0.42807 Eigenvalues --- 0.43039 0.44959 0.45274 0.45884 0.46275 Eigenvalues --- 0.46751 0.47062 0.47603 0.47704 0.47859 Eigenvalues --- 0.48792 0.49120 0.49495 0.50426 0.52927 Eigenvalues --- 0.53808 0.54426 0.56530 0.57070 0.61326 Eigenvalues --- 0.64503 0.66621 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.21690280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38866 0.61134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.125263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706927 2.571198 2 9 0 -3.564562 -1.105309 1.741174 3 9 0 -7.000143 -1.093512 -1.430068 4 8 0 -0.861771 0.275478 -1.258439 5 7 0 -2.122294 2.034144 0.721357 6 7 0 1.547171 -1.025373 0.236486 7 7 0 -1.818823 2.733220 -0.392188 8 7 0 -3.501139 3.733177 0.724253 9 7 0 8.640334 0.951436 -1.672318 10 6 0 -1.551565 -0.214006 -0.138224 11 6 0 -0.886398 -1.566810 0.263275 12 6 0 -1.423450 0.801863 1.019783 13 6 0 -3.028294 -0.454900 -0.473744 14 6 0 -0.802944 -2.518194 -0.931503 15 6 0 0.476645 -1.387770 0.874394 16 6 0 -3.962203 -0.885171 0.468911 17 6 0 -3.505777 -0.253416 -1.770219 18 6 0 2.647598 -0.971239 1.061107 19 6 0 -5.297949 -1.106795 0.179779 20 6 0 -4.837873 -0.462827 -2.111780 21 6 0 -3.127339 2.640807 1.370092 22 6 0 2.399822 -1.308869 2.368510 23 6 0 -5.713311 -0.886408 -1.124675 24 6 0 3.942190 -0.567592 0.494661 25 6 0 -2.675500 3.740229 -0.346814 26 6 0 5.121644 -0.596139 1.253092 27 6 0 4.007544 -0.140624 -0.839273 28 6 0 6.330154 -0.206250 0.701563 29 6 0 5.211344 0.250907 -1.402120 30 6 0 6.381966 0.221150 -0.632889 31 6 0 7.627020 0.623710 -1.206329 32 1 0 -1.531043 -2.011388 1.027982 33 1 0 -0.364659 1.030344 1.166957 34 1 0 -1.837356 0.404578 1.946591 35 1 0 -0.144506 -2.104967 -1.696931 36 1 0 -1.792998 -2.678373 -1.366039 37 1 0 -0.405643 -3.485392 -0.613009 38 1 0 -1.054405 1.230719 -1.320764 39 1 0 -2.797414 0.069847 -2.524667 40 1 0 -5.986399 -1.439275 0.947421 41 1 0 -5.196571 -0.303452 -3.122331 42 1 0 -3.541964 2.262174 2.294080 43 1 0 3.082637 -1.341147 3.205485 44 1 0 -2.695521 4.502739 -1.113365 45 1 0 5.102662 -0.931994 2.284633 46 1 0 3.095834 -0.119933 -1.425687 47 1 0 7.237110 -0.232939 1.296024 48 1 0 5.251785 0.581286 -2.434658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065160 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329192 8.708537 3.119298 4.802158 7 N 5.923250 4.725795 6.524351 2.776119 1.349364 8 N 7.145679 4.944602 6.338853 4.780483 2.188135 9 N 9.346871 12.839065 15.775456 9.535104 11.078632 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361549 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417233 2.905932 14 C 3.915654 4.094628 6.378367 2.813352 5.019602 15 C 1.747746 4.142758 7.829400 3.017736 4.299698 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250711 9.964929 4.387512 5.647975 19 C 6.529317 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651440 21 C 5.946708 3.789756 6.065035 4.199614 1.341273 22 C 1.711199 6.000738 10.140755 5.128636 5.859896 23 C 7.488702 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628516 11.122761 5.182873 6.602907 25 C 7.064442 5.350641 6.575792 4.015616 2.087523 26 C 4.701110 8.714795 12.425154 6.547424 7.725009 27 C 4.970870 8.057673 11.064637 4.905005 6.688803 28 C 6.075239 9.989719 13.528780 7.469770 8.744348 29 C 6.288261 9.419986 12.285302 6.074864 7.840365 30 C 6.762082 10.311599 13.470140 7.270900 8.800191 31 C 8.186766 11.701657 14.729317 8.496090 10.037649 32 H 2.769122 2.337695 6.065934 3.302333 4.099991 33 H 3.271461 3.889745 7.435385 2.588337 2.072547 34 H 3.395940 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951430 6.934985 2.524532 5.185750 36 H 4.785601 3.907396 5.443367 3.099031 5.164637 37 H 3.825297 4.602797 7.062301 3.843017 5.932344 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932517 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850978 3.412646 6.090067 4.873478 2.130944 43 H 2.446807 6.810660 11.100096 6.172395 6.682424 44 H 7.999592 6.352466 7.067397 4.610144 3.128699 45 H 4.432395 8.685974 12.661081 7.041719 7.965035 46 H 4.899611 7.440487 10.142812 3.980824 6.039760 47 H 6.775534 10.845981 14.521417 8.507388 9.647194 48 H 7.111893 9.900007 12.406607 6.233184 8.151580 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686788 12.684519 0.000000 10 C 3.225042 2.970195 4.486084 10.372392 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574484 2.424895 3.605097 10.418711 1.545763 13 C 4.665270 3.410803 4.381640 11.814027 1.533405 14 C 3.019230 5.375892 7.007241 10.087746 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516057 4.292822 4.648323 12.914408 2.574927 17 C 5.491363 3.696590 4.702695 12.206116 2.546351 18 C 1.376179 5.981972 7.749320 6.861573 4.432242 19 C 6.845839 5.213173 5.191368 14.210640 3.864400 20 C 6.826390 4.720845 5.237975 13.559326 3.841439 21 C 6.047891 2.196904 1.322916 12.271445 3.592775 22 C 2.313636 6.461958 7.933924 7.770538 4.805820 23 C 7.388279 5.367055 5.445439 14.481184 4.329588 24 C 2.452006 6.698591 8.599563 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729553 4.116153 26 C 3.740934 7.871572 9.663076 4.830547 6.827409 27 C 2.827273 6.511943 8.592512 4.832112 5.603619 28 C 4.874852 8.731700 10.591219 3.508915 7.926336 29 C 4.211897 7.523634 9.620552 3.510231 6.895688 30 C 5.068025 8.580289 10.576007 2.591131 7.960840 31 C 6.462643 9.712713 11.714600 1.162478 9.278418 32 H 3.327776 4.960948 6.080589 10.932834 2.142672 33 H 2.957507 2.728609 4.163988 9.442331 2.158854 34 H 4.052684 3.300425 3.916868 11.098538 2.193348 35 H 2.786646 5.283346 7.156329 9.301377 2.825795 36 H 4.056750 5.498580 6.956654 11.050961 2.763861 37 H 3.253739 6.380985 7.967315 10.131006 3.498647 38 H 3.779310 1.924603 4.053504 9.705131 1.932045 39 H 5.262974 3.549459 4.946786 11.503294 2.706995 40 H 7.578352 6.047558 5.742872 15.050576 4.727331 41 H 7.568413 5.299456 5.827956 13.969152 4.711577 42 H 6.398512 3.226009 2.151714 12.878615 4.001157 43 H 3.357428 7.319018 8.674756 7.741892 5.824661 44 H 7.098068 2.102355 2.148974 11.892258 4.950476 45 H 4.104283 8.276841 9.910802 5.632042 7.117899 46 H 2.445608 5.776024 7.936545 5.652445 4.823353 47 H 5.841745 9.677710 11.461544 3.490392 8.904956 48 H 4.841542 7.667855 9.824807 3.492912 7.224381 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671562 4.440611 5.902382 4.274318 2.218421 19 C 4.436256 4.400037 2.450182 4.840668 5.823004 20 C 4.740656 4.802542 2.440860 4.679556 6.165781 21 C 4.893966 2.531337 3.604573 6.108637 5.428062 22 C 3.911239 4.570740 6.186446 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562487 7.038334 5.324949 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696798 8.332071 6.600567 4.727167 27 C 5.215389 5.817222 7.052332 5.366762 4.118163 28 C 7.356755 7.825339 9.435238 7.674182 5.974062 29 C 6.577240 7.084466 8.321759 6.637850 5.503194 30 C 7.538503 7.999567 9.435855 7.695200 6.303438 31 C 8.912710 9.321927 10.734793 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761204 1.090013 2.831088 4.230370 3.117165 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635113 4.939406 40 H 5.147264 5.084136 3.426236 5.618063 6.463662 41 H 5.624588 5.710978 3.426277 5.385979 7.023883 42 H 5.083042 2.871313 3.912442 6.384241 5.611312 43 H 4.945782 5.447441 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352772 6.869952 8.599343 6.909105 4.857626 46 H 4.561164 5.220533 6.206717 4.603948 3.709168 47 H 8.296817 8.726536 10.419206 8.650244 6.871338 48 H 7.040629 7.519347 8.571964 6.966060 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811439 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287341 6.818522 4.491427 4.968088 22 C 6.653072 7.288289 1.372841 8.005439 8.554122 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791059 1.469612 9.261212 9.159367 25 C 4.869840 4.320260 7.246761 5.536080 5.045458 26 C 9.122213 9.148239 2.509674 10.487168 10.513425 27 C 8.110645 7.571617 2.480084 9.410852 8.942286 28 C 10.317348 10.141868 3.778320 11.674588 11.519790 29 C 9.431086 8.739453 3.759510 10.714055 10.099494 30 C 10.461345 9.964246 4.270470 11.783220 11.337536 31 C 11.806491 11.181524 5.699102 13.113762 12.544877 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618181 5.466190 5.743632 34 H 2.891706 4.126895 4.774072 4.169122 5.121120 35 H 4.555611 3.838197 4.085090 5.574617 4.989631 36 H 3.359772 2.996229 5.340808 4.140542 3.838754 37 H 4.536609 4.625542 4.294870 5.497353 5.570177 38 H 4.016867 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165523 8.915047 3.399936 1.084103 42 H 3.662461 4.779961 7.091252 4.347839 5.340095 43 H 7.571429 8.327545 2.219110 8.913139 9.580148 44 H 5.756532 4.869187 7.952464 6.317573 5.499395 45 H 9.245043 9.539786 2.743337 10.612901 10.879466 46 H 7.347856 6.611943 2.666417 8.602732 7.970697 47 H 11.248740 11.171925 4.654449 12.614965 12.548753 48 H 9.771325 8.822308 4.627364 10.999172 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035113 8.843288 0.000000 24 C 7.812710 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589198 7.940984 0.000000 26 C 8.862124 3.026626 11.096589 1.402549 9.064174 27 C 7.970207 3.773518 9.753597 1.402124 7.743811 28 C 9.899335 4.409307 12.200115 2.423994 9.888154 29 C 9.106613 4.955321 10.987198 2.424555 8.688575 30 C 10.014667 5.216016 12.155832 2.801069 9.721288 31 C 11.241123 6.621022 13.425779 4.229721 10.797841 32 H 4.930327 4.212155 4.836411 5.685531 6.023367 33 H 3.204255 3.815496 6.126466 4.642664 3.869750 34 H 2.645209 4.589945 5.111002 6.037911 4.133856 35 H 6.389546 4.861604 5.729218 4.885456 6.511150 36 H 6.128667 5.779458 4.317203 6.388269 6.558665 37 H 6.990753 4.636523 5.931935 5.352022 7.578437 38 H 3.677786 5.656142 5.121140 5.612099 3.142319 39 H 4.678443 7.270165 3.372959 7.412485 4.269614 40 H 4.999995 8.506774 2.161903 9.977059 6.282067 41 H 5.756062 9.426843 2.144175 9.832057 5.514585 42 H 1.081217 6.932727 5.129932 8.201100 3.147972 43 H 7.601871 1.080651 9.814570 2.947166 8.461404 44 H 3.133819 8.477073 6.176576 8.506069 1.081399 45 H 9.018548 2.730277 11.340666 2.164136 9.447432 46 H 7.359752 4.036574 8.847549 2.145799 7.026600 47 H 10.755729 5.070228 13.190914 3.407444 10.804852 48 H 9.430136 5.897187 11.140175 3.408207 8.785207 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136966 8.072391 7.515528 8.387993 33 H 5.722971 4.950988 6.823949 6.188658 7.029309 34 H 7.064706 6.497779 8.284409 7.805232 8.616532 35 H 6.221860 4.672659 7.160945 5.858514 7.009839 36 H 7.681655 6.353262 8.739105 7.592284 8.704871 37 H 6.510071 5.542101 7.606039 6.792140 7.733724 38 H 6.935830 5.266474 7.790148 6.342418 7.536048 39 H 8.799232 7.013723 9.684900 8.089073 9.373512 40 H 11.144189 10.235119 12.380560 11.565747 12.578984 41 H 11.211403 9.484439 12.144834 10.563670 11.854747 42 H 9.182141 8.519765 10.299900 9.712234 10.545961 43 H 2.919662 4.319348 4.254877 5.319403 5.297118 44 H 9.628434 8.158862 10.340762 8.982203 10.048066 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346542 3.260660 0.000000 34 H 9.978143 2.602799 1.779958 0.000000 35 H 8.251241 3.058822 4.252117 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042147 2.476300 4.854053 4.871675 1.774444 38 H 8.703373 4.031756 2.589335 3.459933 3.477963 39 H 10.522053 4.307732 4.524261 4.585401 3.528865 40 H 13.936273 4.492660 6.144198 4.648945 6.446973 41 H 12.999044 5.794673 6.597300 6.122059 5.549827 42 H 11.818783 4.889800 3.589300 2.545015 6.822229 43 H 6.631454 5.145561 4.654398 5.370168 5.918747 44 H 11.027709 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837420 5.915367 7.075630 6.690403 46 H 4.597039 5.568311 4.474366 5.998645 3.809691 47 H 2.673509 8.950712 7.707103 9.120066 8.182330 48 H 2.674384 8.044787 6.687132 8.335616 6.072904 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946926 6.145435 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392524 7.163951 4.507654 5.346117 4.635675 43 H 6.816071 5.598820 6.649553 8.330700 9.346438 44 H 7.242014 8.324911 3.666386 4.653244 7.098187 45 H 7.995459 6.727376 7.455581 9.302916 11.180909 46 H 5.518138 4.924135 4.365748 5.997846 9.479413 47 H 9.726745 8.522590 8.816978 10.741557 13.282995 48 H 7.835578 7.201582 6.436658 8.065934 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472027 7.596047 0.000000 44 H 5.778466 4.165007 9.283889 0.000000 45 H 11.649228 9.215875 2.257404 10.094274 0.000000 46 H 8.466183 7.973171 4.789498 7.416632 4.295727 47 H 13.195577 11.109012 4.704658 11.264500 2.453955 48 H 10.508273 10.125037 6.341307 8.960094 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474983563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000002504 -0.000001729 2 9 0.000000343 -0.000001860 -0.000000384 3 9 -0.000000260 0.000001107 0.000000304 4 8 -0.000000226 0.000001178 0.000000523 5 7 0.000000152 -0.000000887 0.000002473 6 7 0.000000066 -0.000000198 -0.000001202 7 7 -0.000000190 0.000000293 0.000003128 8 7 0.000000058 -0.000000857 0.000004301 9 7 -0.000000342 0.000001959 -0.000000596 10 6 -0.000000033 0.000000055 0.000000141 11 6 0.000000124 -0.000000335 -0.000001264 12 6 0.000000164 -0.000001076 0.000001120 13 6 -0.000000103 0.000000315 0.000000239 14 6 -0.000000096 0.000000858 -0.000002214 15 6 0.000000183 -0.000000850 -0.000001370 16 6 0.000000181 -0.000000619 -0.000000002 17 6 -0.000000320 0.000001579 0.000000486 18 6 0.000000288 -0.000000959 -0.000001294 19 6 0.000000092 -0.000000401 0.000000018 20 6 -0.000000356 0.000001876 0.000000509 21 6 0.000000110 -0.000001403 0.000003201 22 6 0.000000478 -0.000002248 -0.000001680 23 6 -0.000000171 0.000000869 0.000000284 24 6 0.000000088 -0.000000362 -0.000001215 25 6 -0.000000309 0.000000274 0.000004333 26 6 0.000000279 -0.000001054 -0.000001462 27 6 -0.000000133 0.000000973 -0.000000811 28 6 0.000000137 -0.000000480 -0.000001317 29 6 -0.000000278 0.000001563 -0.000000626 30 6 -0.000000134 0.000000833 -0.000000874 31 6 -0.000000260 0.000001443 -0.000000725 32 1 0.000000278 -0.000001079 -0.000001608 33 1 0.000000192 -0.000001174 0.000001165 34 1 0.000000335 -0.000001996 0.000000842 35 1 -0.000000226 0.000001643 -0.000001966 36 1 -0.000000152 0.000001250 -0.000002204 37 1 0.000000020 0.000000568 -0.000003258 38 1 -0.000000309 0.000001231 0.000001488 39 1 -0.000000472 0.000002350 0.000000674 40 1 0.000000231 -0.000001178 -0.000000194 41 1 -0.000000571 0.000002841 0.000000760 42 1 0.000000337 -0.000002418 0.000002992 43 1 0.000000647 -0.000003044 -0.000001810 44 1 -0.000000373 0.000000942 0.000005027 45 1 0.000000466 -0.000002076 -0.000001774 46 1 -0.000000262 0.000001507 -0.000000612 47 1 0.000000248 -0.000001026 -0.000001494 48 1 -0.000000480 0.000002575 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005027 RMS 0.000001363 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 0.000000021 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 3.00D-11 DEPred=-2.13D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00088 0.00227 0.00285 0.00364 0.00537 Eigenvalues --- 0.00560 0.00979 0.01239 0.01495 0.01582 Eigenvalues --- 0.01822 0.01935 0.01964 0.02072 0.02082 Eigenvalues --- 0.02136 0.02145 0.02163 0.02176 0.02195 Eigenvalues --- 0.02197 0.02208 0.02212 0.02238 0.02248 Eigenvalues --- 0.02260 0.02271 0.02278 0.02310 0.02472 Eigenvalues --- 0.02519 0.02630 0.02897 0.03251 0.03878 Eigenvalues --- 0.04862 0.04953 0.05516 0.05618 0.05696 Eigenvalues --- 0.05800 0.05857 0.06508 0.06670 0.06807 Eigenvalues --- 0.07520 0.08116 0.08539 0.09363 0.12308 Eigenvalues --- 0.14313 0.14621 0.15785 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16009 0.16022 Eigenvalues --- 0.16048 0.16087 0.16129 0.16912 0.17441 Eigenvalues --- 0.17707 0.18908 0.20183 0.21986 0.22352 Eigenvalues --- 0.22763 0.23083 0.23456 0.23832 0.24181 Eigenvalues --- 0.24418 0.24713 0.24941 0.25008 0.25024 Eigenvalues --- 0.25131 0.25747 0.25879 0.26619 0.27418 Eigenvalues --- 0.28680 0.28749 0.29655 0.30495 0.31482 Eigenvalues --- 0.32589 0.33012 0.34013 0.34445 0.34486 Eigenvalues --- 0.34534 0.34651 0.34822 0.35091 0.35198 Eigenvalues --- 0.35402 0.35418 0.35462 0.35512 0.35555 Eigenvalues --- 0.35610 0.35652 0.35802 0.35956 0.36029 Eigenvalues --- 0.36449 0.41357 0.42190 0.42488 0.42669 Eigenvalues --- 0.43020 0.44867 0.45141 0.45887 0.46263 Eigenvalues --- 0.46738 0.47002 0.47604 0.47704 0.47781 Eigenvalues --- 0.48758 0.49081 0.49515 0.50439 0.52885 Eigenvalues --- 0.53664 0.54359 0.56310 0.57042 0.61329 Eigenvalues --- 0.64482 0.66697 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-8.50433931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59407 0.40593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 -0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 -0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 -0.00000 0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 -0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 -0.00000 0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 -0.00000 0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A82 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 0.00000 -0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92640 0.00000 0.00001 -0.00001 -0.00000 1.92640 D64 -1.24222 0.00000 0.00001 -0.00001 -0.00000 -1.24223 D65 -2.17898 0.00000 0.00001 -0.00001 -0.00000 -2.17898 D66 0.93558 -0.00000 0.00001 -0.00001 -0.00000 0.93558 D67 -0.11184 0.00000 0.00001 -0.00001 -0.00000 -0.11184 D68 3.00272 -0.00000 0.00001 -0.00001 -0.00000 3.00271 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 -0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 -0.00000 0.00000 0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 -0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 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0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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=-4.574984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706914 2.571205 2 9 0 -3.564564 -1.105309 1.741173 3 9 0 -7.000139 -1.093520 -1.430075 4 8 0 -0.861770 0.275480 -1.258435 5 7 0 -2.122299 2.034146 0.721356 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818824 2.733223 -0.392187 8 7 0 -3.501150 3.733175 0.724245 9 7 0 8.640336 0.951427 -1.672324 10 6 0 -1.551566 -0.214003 -0.138221 11 6 0 -0.886397 -1.566807 0.263281 12 6 0 -1.423454 0.801867 1.019786 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518192 -0.931495 15 6 0 0.476646 -1.387764 0.874399 16 6 0 -3.962204 -0.885172 0.468910 17 6 0 -3.505774 -0.253418 -1.770219 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106799 0.179775 20 6 0 -4.837869 -0.462831 -2.111783 21 6 0 -3.127350 2.640806 1.370086 22 6 0 2.399824 -1.308860 2.368514 23 6 0 -5.713308 -0.886414 -1.124680 24 6 0 3.942192 -0.567592 0.494661 25 6 0 -2.675505 3.740230 -0.346818 26 6 0 5.121651 -0.596161 1.253084 27 6 0 4.007541 -0.140605 -0.839267 28 6 0 6.330160 -0.206275 0.701554 29 6 0 5.211341 0.250924 -1.402115 30 6 0 6.381967 0.221145 -0.632892 31 6 0 7.627021 0.623702 -1.206334 32 1 0 -1.531042 -2.011384 1.027989 33 1 0 -0.364664 1.030349 1.166961 34 1 0 -1.837362 0.404582 1.946593 35 1 0 -0.144506 -2.104966 -1.696925 36 1 0 -1.792996 -2.678374 -1.366031 37 1 0 -0.405639 -3.485389 -0.613000 38 1 0 -1.054405 1.230721 -1.320761 39 1 0 -2.797411 0.069847 -2.524666 40 1 0 -5.986399 -1.439281 0.947417 41 1 0 -5.196565 -0.303457 -3.122335 42 1 0 -3.541978 2.262172 2.294072 43 1 0 3.082640 -1.341133 3.205489 44 1 0 -2.695524 4.502739 -1.113369 45 1 0 5.102671 -0.932033 2.284619 46 1 0 3.095828 -0.119897 -1.425675 47 1 0 7.237120 -0.232982 1.296008 48 1 0 5.251779 0.581319 -2.434649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065159 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119297 4.802162 7 N 5.923247 4.725797 6.524354 2.776119 1.349364 8 N 7.145678 4.944602 6.338849 4.780481 2.188135 9 N 9.346871 12.839070 15.775454 9.535104 11.078641 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946709 3.789755 6.065031 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128634 5.859899 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182872 6.602914 25 C 7.064440 5.350643 6.575793 4.015616 2.087523 26 C 4.701110 8.714803 12.425156 6.547427 7.725028 27 C 4.970870 8.057674 11.064634 4.904999 6.688799 28 C 6.075239 9.989727 13.528781 7.469772 8.744366 29 C 6.288260 9.419986 12.285298 6.074860 7.840363 30 C 6.762082 10.311603 13.470138 7.270900 8.800199 31 C 8.186766 11.701661 14.729316 8.496090 10.037658 32 H 2.769123 2.337695 6.065936 3.302334 4.099991 33 H 3.271457 3.889745 7.435385 2.588337 2.072547 34 H 3.395941 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951428 6.934979 2.524533 5.185750 36 H 4.785602 3.907391 5.443363 3.099034 5.164637 37 H 3.825299 4.602795 7.062300 3.843017 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412644 6.090060 4.873476 2.130944 43 H 2.446807 6.810665 11.100099 6.172392 6.682426 44 H 7.999590 6.352468 7.067399 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041724 7.965061 46 H 4.899611 7.440483 10.142806 3.980813 6.039743 47 H 6.775534 10.845990 14.521419 8.507393 9.647218 48 H 7.111893 9.900006 12.406601 6.233177 8.151571 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686794 12.684532 0.000000 10 C 3.225043 2.970196 4.486083 10.372394 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574489 2.424895 3.605098 10.418719 1.545763 13 C 4.665270 3.410805 4.381637 11.814027 1.533405 14 C 3.019228 5.375893 7.007239 10.087744 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292824 4.648322 12.914410 2.574927 17 C 5.491362 3.696592 4.702690 12.206114 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432243 19 C 6.845839 5.213176 5.191366 14.210641 3.864400 20 C 6.826388 4.720847 5.237971 13.559323 3.841438 21 C 6.047897 2.196903 1.322916 12.271458 3.592774 22 C 2.313636 6.461957 7.933929 7.770538 4.805820 23 C 7.388278 5.367058 5.445435 14.481183 4.329588 24 C 2.452006 6.698595 8.599572 5.392198 5.541384 25 C 6.393919 1.322884 1.352374 11.729562 4.116152 26 C 3.740933 7.871588 9.663100 4.830547 6.827414 27 C 2.827274 6.511935 8.592507 4.832112 5.603617 28 C 4.874852 8.731716 10.591243 3.508915 7.926341 29 C 4.211898 7.523629 9.620550 3.510231 6.895687 30 C 5.068025 8.580295 10.576019 2.591131 7.960842 31 C 6.462643 9.712719 11.714613 1.162478 9.278420 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957513 2.728608 4.163989 9.442341 2.158854 34 H 4.052689 3.300425 3.916868 11.098547 2.193349 35 H 2.786645 5.283347 7.156327 9.301376 2.825795 36 H 4.056749 5.498583 6.956652 11.050959 2.763861 37 H 3.253735 6.380986 7.967313 10.131000 3.498647 38 H 3.779310 1.924603 4.053503 9.705133 1.932045 39 H 5.262972 3.549460 4.946781 11.503291 2.706995 40 H 7.578353 6.047561 5.742871 15.050578 4.727331 41 H 7.568411 5.299459 5.827951 13.969147 4.711577 42 H 6.398519 3.226009 2.151714 12.878631 4.001154 43 H 3.357428 7.319016 8.674760 7.741891 5.824661 44 H 7.098070 2.102355 2.148974 11.892265 4.950477 45 H 4.104281 8.276865 9.910836 5.632042 7.117906 46 H 2.445610 5.776002 7.936526 5.652445 4.823346 47 H 5.841744 9.677732 11.461577 3.490392 8.904963 48 H 4.841544 7.667840 9.824794 3.492912 7.224377 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671561 4.440617 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562493 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696813 8.332074 6.600559 4.727166 27 C 5.215390 5.817219 7.052329 5.366766 4.118164 28 C 7.356754 7.825354 9.435241 7.674175 5.974062 29 C 6.577241 7.084466 8.321756 6.637852 5.503194 30 C 7.538502 7.999574 9.435855 7.695197 6.303438 31 C 8.912709 9.321935 10.734794 9.000629 7.713839 32 H 1.094529 2.815320 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869973 8.599349 6.909092 4.857624 46 H 4.561166 5.220521 6.206711 4.603960 3.709170 47 H 8.296815 8.726555 10.419211 8.650234 6.871337 48 H 7.040630 7.519342 8.571960 6.966067 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818529 4.491424 4.968083 22 C 6.653074 7.288289 1.372840 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261214 9.159366 25 C 4.869841 4.320259 7.246764 5.536081 5.045457 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110644 7.571612 2.480084 9.410850 8.942282 28 C 10.317353 10.141868 3.778319 11.674592 11.519790 29 C 9.431085 8.739449 3.759510 10.714054 10.099490 30 C 10.461347 9.964244 4.270470 11.783221 11.337534 31 C 11.806493 11.181523 5.699102 13.113763 12.544875 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618187 5.466190 5.743632 34 H 2.891706 4.126895 4.774079 4.169122 5.121119 35 H 4.555607 3.838193 4.085089 5.574613 4.989626 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536608 4.625542 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662456 4.779955 7.091261 4.347833 5.340087 43 H 7.571432 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869188 7.952466 6.317575 5.499396 45 H 9.245050 9.539789 2.743336 10.612907 10.879468 46 H 7.347851 6.611936 2.666417 8.602728 7.970690 47 H 11.248746 11.171927 4.654449 12.614970 12.548754 48 H 9.771322 8.822301 4.627364 10.999168 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812721 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589199 7.940990 0.000000 26 C 8.862147 3.026626 11.096591 1.402549 9.064193 27 C 7.970204 3.773517 9.753594 1.402124 7.743803 28 C 9.899358 4.409307 12.200116 2.423994 9.888174 29 C 9.106613 4.955320 10.987195 2.424555 8.688570 30 C 10.014679 5.216016 12.155831 2.801069 9.721296 31 C 11.241136 6.621022 13.425777 4.229721 10.797850 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815498 6.126466 4.642673 3.869750 34 H 2.645209 4.589950 5.111002 6.037919 4.133856 35 H 6.389544 4.861604 5.729213 4.885455 6.511149 36 H 6.128663 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352017 7.578437 38 H 3.677784 5.656139 5.121141 5.612100 3.142318 39 H 4.678438 7.270164 3.372959 7.412483 4.269613 40 H 4.999992 8.506777 2.161903 9.977061 6.282069 41 H 5.756056 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932736 5.129925 8.201112 3.147972 43 H 7.601876 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477073 6.176578 8.506074 1.081398 45 H 9.018581 2.730278 11.340670 2.164135 9.447461 46 H 7.359735 4.036574 8.847543 2.145799 7.026577 47 H 10.755760 5.070228 13.190916 3.407444 10.804879 48 H 9.430127 5.897186 11.140170 3.408207 8.785192 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072390 7.515528 8.387993 33 H 5.722989 4.950986 6.823966 6.188659 7.029319 34 H 7.064722 6.497779 8.284424 7.805234 8.616540 35 H 6.221853 4.672664 7.160938 5.858518 7.009837 36 H 7.681648 6.353266 8.739099 7.592287 8.704869 37 H 6.510057 5.542106 7.606026 6.792143 7.733718 38 H 6.935837 5.266466 7.790155 6.342412 7.536049 39 H 8.799232 7.013717 9.684900 8.089067 9.373510 40 H 11.144193 10.235118 12.380564 11.565746 12.578986 41 H 11.211402 9.484434 12.144832 10.563664 11.854743 42 H 9.182167 8.519765 10.299925 9.712235 10.545976 43 H 2.919663 4.319347 4.254877 5.319401 5.297117 44 H 9.628453 8.158852 10.340781 8.982195 10.048073 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346552 3.260658 0.000000 34 H 9.978152 2.602798 1.779958 0.000000 35 H 8.251239 3.058822 4.252120 4.736963 0.000000 36 H 9.983283 2.498965 4.712835 4.525490 1.776459 37 H 9.042141 2.476301 4.854054 4.871676 1.774444 38 H 8.703374 4.031756 2.589334 3.459932 3.477963 39 H 10.522050 4.307733 4.524260 4.585401 3.528862 40 H 13.936275 4.492661 6.144198 4.648945 6.446968 41 H 12.999040 5.794675 6.597300 6.122058 5.549822 42 H 11.818798 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145561 4.654399 5.370173 5.918748 44 H 11.027716 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837416 5.915392 7.075652 6.690391 46 H 4.597038 5.568314 4.474353 5.998636 3.809704 47 H 2.673509 8.950710 7.707125 9.120086 8.182321 48 H 2.674384 8.044789 6.687127 8.335613 6.072912 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946920 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507652 5.346111 4.635669 43 H 6.816071 5.598820 6.649549 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995447 6.727355 7.455592 9.302918 11.180916 46 H 5.518149 4.924150 4.365731 5.997837 9.479409 47 H 9.726736 8.522572 8.816989 10.741558 13.283001 48 H 7.835586 7.201590 6.436647 8.065926 11.908730 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596055 0.000000 44 H 5.778466 4.165007 9.283887 0.000000 45 H 11.649228 9.215910 2.257408 10.094302 0.000000 46 H 8.466176 7.973158 4.789496 7.416607 4.295727 47 H 13.195576 11.109045 4.704659 11.264527 2.453955 48 H 10.508265 10.125030 6.341304 8.960076 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473917460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1464 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000002524 -0.000001708 2 9 0.000000364 -0.000001852 -0.000000354 3 9 -0.000000223 0.000001117 0.000000327 4 8 -0.000000247 0.000001168 0.000000517 5 7 0.000000004 -0.000000784 0.000002519 6 7 0.000000124 -0.000000177 -0.000001215 7 7 -0.000000120 0.000000262 0.000003038 8 7 0.000000029 -0.000000924 0.000004422 9 7 -0.000000367 0.000001942 -0.000000585 10 6 -0.000000031 0.000000038 0.000000147 11 6 0.000000064 -0.000000283 -0.000001277 12 6 0.000000153 -0.000001065 0.000001155 13 6 -0.000000094 0.000000333 0.000000179 14 6 -0.000000069 0.000000855 -0.000002238 15 6 0.000000242 -0.000000875 -0.000001374 16 6 0.000000140 -0.000000639 -0.000000032 17 6 -0.000000290 0.000001578 0.000000539 18 6 0.000000196 -0.000000956 -0.000001387 19 6 0.000000104 -0.000000396 0.000000020 20 6 -0.000000364 0.000001871 0.000000530 21 6 0.000000143 -0.000001474 0.000003290 22 6 0.000000506 -0.000002253 -0.000001645 23 6 -0.000000203 0.000000863 0.000000263 24 6 0.000000117 -0.000000353 -0.000001200 25 6 -0.000000250 0.000000264 0.000004267 26 6 0.000000216 -0.000001061 -0.000001448 27 6 -0.000000174 0.000000939 -0.000000780 28 6 0.000000142 -0.000000489 -0.000001192 29 6 -0.000000354 0.000001546 -0.000000695 30 6 -0.000000177 0.000000829 -0.000000870 31 6 -0.000000090 0.000001502 -0.000000800 32 1 0.000000265 -0.000001078 -0.000001605 33 1 0.000000175 -0.000001173 0.000001164 34 1 0.000000354 -0.000001998 0.000000823 35 1 -0.000000235 0.000001641 -0.000001947 36 1 -0.000000149 0.000001255 -0.000002199 37 1 0.000000017 0.000000569 -0.000003248 38 1 -0.000000290 0.000001242 0.000001482 39 1 -0.000000476 0.000002344 0.000000676 40 1 0.000000222 -0.000001176 -0.000000214 41 1 -0.000000580 0.000002842 0.000000755 42 1 0.000000356 -0.000002397 0.000002944 43 1 0.000000647 -0.000003040 -0.000001801 44 1 -0.000000365 0.000000963 0.000004985 45 1 0.000000464 -0.000002043 -0.000001790 46 1 -0.000000250 0.000001481 -0.000000606 47 1 0.000000271 -0.000000995 -0.000001494 48 1 -0.000000461 0.000002559 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001362 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 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -4.23D-11 DEPred=-4.57D-12 R= 9.24D+00 Trust test= 9.24D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00077 0.00200 0.00294 0.00362 0.00557 Eigenvalues --- 0.00574 0.00980 0.01250 0.01506 0.01585 Eigenvalues --- 0.01822 0.01943 0.01980 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02169 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02261 0.02274 0.02280 0.02311 0.02476 Eigenvalues --- 0.02520 0.02632 0.02898 0.03231 0.03896 Eigenvalues --- 0.04894 0.04966 0.05524 0.05622 0.05695 Eigenvalues --- 0.05804 0.05861 0.06546 0.06670 0.06819 Eigenvalues --- 0.07559 0.08180 0.08555 0.09384 0.12468 Eigenvalues --- 0.14648 0.14767 0.15784 0.15971 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16022 Eigenvalues --- 0.16062 0.16088 0.16146 0.16923 0.17408 Eigenvalues --- 0.17764 0.18947 0.20198 0.21994 0.22344 Eigenvalues --- 0.22777 0.23122 0.23447 0.23971 0.24210 Eigenvalues --- 0.24420 0.24710 0.24945 0.25009 0.25038 Eigenvalues --- 0.25147 0.25752 0.25882 0.26600 0.27387 Eigenvalues --- 0.28715 0.28762 0.29659 0.30543 0.31539 Eigenvalues --- 0.32663 0.33050 0.34006 0.34451 0.34493 Eigenvalues --- 0.34530 0.34651 0.34827 0.35121 0.35309 Eigenvalues --- 0.35409 0.35421 0.35467 0.35513 0.35559 Eigenvalues --- 0.35615 0.35653 0.35802 0.35959 0.36033 Eigenvalues --- 0.36420 0.41362 0.42161 0.42514 0.42764 Eigenvalues --- 0.43040 0.44892 0.45199 0.45874 0.46301 Eigenvalues --- 0.46753 0.47037 0.47616 0.47705 0.47849 Eigenvalues --- 0.48767 0.49073 0.49482 0.50486 0.52967 Eigenvalues --- 0.53724 0.54384 0.56397 0.57071 0.61399 Eigenvalues --- 0.64495 0.66602 1.26782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.39954374D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50033 0.49967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 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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=-2.744457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706924 2.571201 2 9 0 -3.564562 -1.105308 1.741174 3 9 0 -7.000142 -1.093515 -1.430070 4 8 0 -0.861771 0.275477 -1.258439 5 7 0 -2.122295 2.034145 0.721355 6 7 0 1.547171 -1.025373 0.236487 7 7 0 -1.818822 2.733220 -0.392189 8 7 0 -3.501142 3.733177 0.724249 9 7 0 8.640334 0.951436 -1.672319 10 6 0 -1.551566 -0.214005 -0.138223 11 6 0 -0.886398 -1.566809 0.263278 12 6 0 -1.423451 0.801865 1.019783 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802943 -2.518194 -0.931499 15 6 0 0.476646 -1.387768 0.874396 16 6 0 -3.962203 -0.885171 0.468912 17 6 0 -3.505777 -0.253418 -1.770219 18 6 0 2.647598 -0.971238 1.061108 19 6 0 -5.297948 -1.106796 0.179778 20 6 0 -4.837872 -0.462829 -2.111780 21 6 0 -3.127342 2.640808 1.370089 22 6 0 2.399823 -1.308867 2.368511 23 6 0 -5.713310 -0.886410 -1.124676 24 6 0 3.942190 -0.567592 0.494661 25 6 0 -2.675500 3.740229 -0.346818 26 6 0 5.121647 -0.596150 1.253088 27 6 0 4.007542 -0.140614 -0.839269 28 6 0 6.330156 -0.206262 0.701559 29 6 0 5.211342 0.250917 -1.402116 30 6 0 6.381966 0.221150 -0.632889 31 6 0 7.627020 0.623709 -1.206330 32 1 0 -1.531043 -2.011387 1.027985 33 1 0 -0.364660 1.030346 1.166957 34 1 0 -1.837358 0.404580 1.946592 35 1 0 -0.144506 -2.104968 -1.696929 36 1 0 -1.792998 -2.678374 -1.366036 37 1 0 -0.405643 -3.485392 -0.613005 38 1 0 -1.054405 1.230719 -1.320764 39 1 0 -2.797413 0.069846 -2.524667 40 1 0 -5.986399 -1.439276 0.947421 41 1 0 -5.196569 -0.303455 -3.122332 42 1 0 -3.541968 2.262175 2.294076 43 1 0 3.082638 -1.341144 3.205486 44 1 0 -2.695521 4.502739 -1.113369 45 1 0 5.102666 -0.932014 2.284626 46 1 0 3.095831 -0.119914 -1.425680 47 1 0 7.237114 -0.232959 1.296017 48 1 0 5.251781 0.581305 -2.434653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065161 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329192 8.708537 3.119297 4.802158 7 N 5.923251 4.725795 6.524352 2.776119 1.349364 8 N 7.145680 4.944602 6.338852 4.780482 2.188135 9 N 9.346871 12.839066 15.775455 9.535104 11.078633 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378366 2.813352 5.019602 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964929 4.387512 5.647976 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789756 6.065034 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128636 5.859898 23 C 7.488703 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628517 11.122761 5.182872 6.602909 25 C 7.064442 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714798 12.425155 6.547426 7.725016 27 C 4.970870 8.057672 11.064636 4.905002 6.688798 28 C 6.075239 9.989722 13.528781 7.469771 8.744355 29 C 6.288260 9.419985 12.285300 6.074861 7.840361 30 C 6.762082 10.311600 13.470139 7.270900 8.800192 31 C 8.186766 11.701657 14.729317 8.496090 10.037650 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271461 3.889745 7.435385 2.588337 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951429 6.934983 2.524532 5.185750 36 H 4.785601 3.907394 5.443366 3.099032 5.164637 37 H 3.825297 4.602796 7.062301 3.843017 5.932344 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850980 3.412646 6.090065 4.873478 2.130944 43 H 2.446807 6.810661 11.100097 6.172394 6.682425 44 H 7.999593 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685978 12.661082 7.041722 7.965047 46 H 4.899611 7.440484 10.142809 3.980818 6.039749 47 H 6.775534 10.845984 14.521418 8.507390 9.647203 48 H 7.111893 9.900005 12.406604 6.233180 8.151572 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686788 12.684520 0.000000 10 C 3.225042 2.970196 4.486084 10.372392 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418712 1.545763 13 C 4.665270 3.410804 4.381639 11.814026 1.533405 14 C 3.019230 5.375892 7.007240 10.087746 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648323 12.914408 2.574927 17 C 5.491363 3.696591 4.702693 12.206115 2.546351 18 C 1.376179 5.981972 7.749322 6.861573 4.432242 19 C 6.845839 5.213175 5.191368 14.210640 3.864400 20 C 6.826389 4.720846 5.237974 13.559325 3.841438 21 C 6.047892 2.196903 1.322916 12.271447 3.592775 22 C 2.313636 6.461958 7.933926 7.770538 4.805820 23 C 7.388279 5.367056 5.445438 14.481183 4.329588 24 C 2.452006 6.698592 8.599565 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729553 4.116153 26 C 3.740934 7.871579 9.663085 4.830547 6.827411 27 C 2.827273 6.511937 8.592507 4.832112 5.603617 28 C 4.874852 8.731706 10.591228 3.508915 7.926338 29 C 4.211898 7.523629 9.620547 3.510231 6.895686 30 C 5.068025 8.580289 10.576009 2.591131 7.960840 31 C 6.462643 9.712713 11.714602 1.162478 9.278418 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957508 2.728609 4.163988 9.442332 2.158854 34 H 4.052685 3.300425 3.916868 11.098540 2.193349 35 H 2.786646 5.283346 7.156328 9.301378 2.825795 36 H 4.056750 5.498581 6.956653 11.050961 2.763861 37 H 3.253738 6.380985 7.967314 10.131006 3.498647 38 H 3.779310 1.924603 4.053504 9.705130 1.932045 39 H 5.262974 3.549460 4.946785 11.503293 2.706995 40 H 7.578352 6.047560 5.742872 15.050576 4.727331 41 H 7.568412 5.299458 5.827954 13.969150 4.711577 42 H 6.398513 3.226009 2.151714 12.878618 4.001156 43 H 3.357428 7.319018 8.674758 7.741892 5.824661 44 H 7.098068 2.102355 2.148974 11.892257 4.950476 45 H 4.104282 8.276852 9.910817 5.632042 7.117902 46 H 2.445609 5.776010 7.936532 5.652445 4.823348 47 H 5.841744 9.677719 11.461557 3.490392 8.904959 48 H 4.841543 7.667844 9.824796 3.492912 7.224378 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671562 4.440613 5.902382 4.274318 2.218421 19 C 4.436256 4.400037 2.450182 4.840667 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570742 6.186446 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562488 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165915 6.696804 8.332072 6.600564 4.727167 27 C 5.215390 5.817218 7.052330 5.366765 4.118163 28 C 7.356754 7.825344 9.435239 7.674179 5.974062 29 C 6.577240 7.084463 8.321757 6.637852 5.503194 30 C 7.538503 7.999568 9.435854 7.695199 6.303438 31 C 8.912710 9.321928 10.734793 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576948 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611312 43 H 4.945782 5.447442 7.187882 5.796364 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352771 6.869961 8.599345 6.909099 4.857625 46 H 4.561165 5.220524 6.206714 4.603955 3.709169 47 H 8.296816 8.726543 10.419209 8.650240 6.871338 48 H 7.040630 7.519342 8.571961 6.966065 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811439 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287340 6.818524 4.491426 4.968087 22 C 6.653072 7.288290 1.372841 8.005440 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791059 1.469612 9.261212 9.159367 25 C 4.869840 4.320260 7.246762 5.536081 5.045458 26 C 9.122215 9.148240 2.509674 10.487169 10.513426 27 C 8.110644 7.571615 2.480084 9.410851 8.942284 28 C 10.317350 10.141868 3.778320 11.674589 11.519790 29 C 9.431085 8.739451 3.759510 10.714054 10.099492 30 C 10.461345 9.964245 4.270470 11.783220 11.337535 31 C 11.806491 11.181524 5.699102 13.113762 12.544876 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618182 5.466190 5.743632 34 H 2.891706 4.126895 4.774074 4.169122 5.121120 35 H 4.555610 3.838196 4.085089 5.574616 4.989629 36 H 3.359771 2.996229 5.340808 4.140541 3.838754 37 H 4.536609 4.625542 4.294869 5.497352 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165523 8.915047 3.399936 1.084103 42 H 3.662459 4.779959 7.091255 4.347837 5.340092 43 H 7.571430 8.327545 2.219110 8.913140 9.580148 44 H 5.756532 4.869188 7.952464 6.317574 5.499396 45 H 9.245046 9.539787 2.743336 10.612903 10.879467 46 H 7.347853 6.611940 2.666417 8.602730 7.970694 47 H 11.248742 11.171926 4.654449 12.614966 12.548753 48 H 9.771323 8.822305 4.627364 10.999170 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035111 8.843288 0.000000 24 C 7.812713 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589199 7.940985 0.000000 26 C 8.862132 3.026626 11.096589 1.402549 9.064181 27 C 7.970202 3.773517 9.753596 1.402124 7.743804 28 C 9.899343 4.409307 12.200115 2.423994 9.888161 29 C 9.106609 4.955320 10.987197 2.424555 8.688569 30 C 10.014669 5.216016 12.155831 2.801069 9.721289 31 C 11.241125 6.621022 13.425778 4.229721 10.797841 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642666 3.869750 34 H 2.645209 4.589947 5.111002 6.037913 4.133856 35 H 6.389545 4.861604 5.729217 4.885456 6.511149 36 H 6.128666 5.779458 4.317202 6.388268 6.558665 37 H 6.990753 4.636522 5.931934 5.352021 7.578437 38 H 3.677785 5.656142 5.121140 5.612099 3.142318 39 H 4.678442 7.270165 3.372959 7.412484 4.269614 40 H 4.999994 8.506775 2.161903 9.977059 6.282068 41 H 5.756060 9.426844 2.144175 9.832056 5.514585 42 H 1.081217 6.932731 5.129930 8.201103 3.147972 43 H 7.601873 1.080651 9.814570 2.947165 8.461405 44 H 3.133818 8.477074 6.176577 8.506070 1.081398 45 H 9.018562 2.730278 11.340668 2.164135 9.447445 46 H 7.359740 4.036574 8.847546 2.145799 7.026586 47 H 10.755741 5.070228 13.190915 3.407444 10.804863 48 H 9.430128 5.897186 11.140173 3.408207 8.785195 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452103 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722978 4.950984 6.823955 6.188655 7.029311 34 H 7.064712 6.497777 8.284414 7.805230 8.616533 35 H 6.221857 4.672662 7.160942 5.858517 7.009839 36 H 7.681652 6.353264 8.739103 7.592287 8.704870 37 H 6.510065 5.542105 7.606034 6.792143 7.733723 38 H 6.935833 5.266469 7.790151 6.342414 7.536048 39 H 8.799233 7.013720 9.684901 8.089071 9.373511 40 H 11.144190 10.235118 12.380561 11.565745 12.578984 41 H 11.211403 9.484437 12.144834 10.563668 11.854746 42 H 9.182151 8.519762 10.299909 9.712230 10.545964 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628442 8.158854 10.340769 8.982196 10.048066 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346544 3.260659 0.000000 34 H 9.978144 2.602799 1.779958 0.000000 35 H 8.251241 3.058822 4.252118 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042146 2.476301 4.854053 4.871675 1.774444 38 H 8.703372 4.031756 2.589335 3.459933 3.477962 39 H 10.522052 4.307732 4.524261 4.585401 3.528864 40 H 13.936273 4.492660 6.144198 4.648945 6.446971 41 H 12.999043 5.794673 6.597300 6.122058 5.549825 42 H 11.818785 4.889799 3.589301 2.545015 6.822228 43 H 6.631453 5.145561 4.654399 5.370170 5.918747 44 H 11.027708 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837418 5.915378 7.075640 6.690397 46 H 4.597039 5.568312 4.474357 5.998638 3.809698 47 H 2.673509 8.950711 7.707112 9.120074 8.182327 48 H 2.674384 8.044788 6.687126 8.335612 6.072909 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392522 7.163950 4.507653 5.346115 4.635673 43 H 6.816071 5.598819 6.649552 8.330699 9.346439 44 H 7.242014 8.324911 3.666386 4.653244 7.098188 45 H 7.995454 6.727367 7.455587 9.302917 11.180912 46 H 5.518144 4.924144 4.365739 5.997842 9.479410 47 H 9.726741 8.522583 8.816983 10.741558 13.282997 48 H 7.835583 7.201588 6.436651 8.065930 11.908731 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472027 7.596050 0.000000 44 H 5.778466 4.165007 9.283889 0.000000 45 H 11.649228 9.215890 2.257406 10.094287 0.000000 46 H 8.466180 7.973161 4.789497 7.416617 4.295727 47 H 13.195577 11.109024 4.704659 11.264511 2.453955 48 H 10.508270 10.125029 6.341305 8.960081 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474749646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2225 2073. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 811 235. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.65D-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 0.000000557 -0.000002503 -0.000001731 2 9 0.000000365 -0.000001865 -0.000000324 3 9 -0.000000220 0.000001115 0.000000320 4 8 -0.000000240 0.000001173 0.000000518 5 7 0.000000047 -0.000000797 0.000002485 6 7 0.000000060 -0.000000204 -0.000001230 7 7 -0.000000154 0.000000295 0.000003103 8 7 -0.000000008 -0.000000889 0.000004410 9 7 -0.000000359 0.000001939 -0.000000591 10 6 -0.000000021 0.000000057 0.000000173 11 6 0.000000119 -0.000000317 -0.000001292 12 6 0.000000169 -0.000001081 0.000001142 13 6 -0.000000067 0.000000329 0.000000205 14 6 -0.000000078 0.000000864 -0.000002234 15 6 0.000000200 -0.000000854 -0.000001354 16 6 0.000000126 -0.000000625 -0.000000046 17 6 -0.000000319 0.000001583 0.000000489 18 6 0.000000265 -0.000000958 -0.000001328 19 6 0.000000059 -0.000000400 -0.000000025 20 6 -0.000000374 0.000001867 0.000000533 21 6 0.000000142 -0.000001465 0.000003247 22 6 0.000000472 -0.000002255 -0.000001636 23 6 -0.000000176 0.000000860 0.000000305 24 6 0.000000117 -0.000000353 -0.000001206 25 6 -0.000000215 0.000000220 0.000004258 26 6 0.000000263 -0.000001050 -0.000001452 27 6 -0.000000142 0.000000960 -0.000000812 28 6 0.000000140 -0.000000458 -0.000001323 29 6 -0.000000242 0.000001555 -0.000000631 30 6 -0.000000127 0.000000844 -0.000000891 31 6 -0.000000265 0.000001451 -0.000000718 32 1 0.000000273 -0.000001086 -0.000001597 33 1 0.000000178 -0.000001179 0.000001163 34 1 0.000000350 -0.000001992 0.000000821 35 1 -0.000000239 0.000001635 -0.000001948 36 1 -0.000000151 0.000001250 -0.000002203 37 1 0.000000019 0.000000566 -0.000003255 38 1 -0.000000297 0.000001242 0.000001487 39 1 -0.000000476 0.000002350 0.000000675 40 1 0.000000237 -0.000001176 -0.000000207 41 1 -0.000000572 0.000002843 0.000000757 42 1 0.000000346 -0.000002401 0.000002956 43 1 0.000000650 -0.000003042 -0.000001806 44 1 -0.000000377 0.000000975 0.000004995 45 1 0.000000463 -0.000002069 -0.000001778 46 1 -0.000000269 0.000001500 -0.000000612 47 1 0.000000250 -0.000001022 -0.000001493 48 1 -0.000000480 0.000002567 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000008 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -3.91D-11 DEPred=-2.74D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00084 0.00206 0.00284 0.00367 0.00557 Eigenvalues --- 0.00563 0.00978 0.01251 0.01499 0.01581 Eigenvalues --- 0.01822 0.01934 0.01970 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02164 0.02176 0.02195 Eigenvalues --- 0.02197 0.02209 0.02212 0.02238 0.02248 Eigenvalues --- 0.02259 0.02272 0.02278 0.02309 0.02473 Eigenvalues --- 0.02519 0.02631 0.02896 0.03248 0.03882 Eigenvalues --- 0.04884 0.04958 0.05515 0.05622 0.05696 Eigenvalues --- 0.05804 0.05857 0.06506 0.06668 0.06808 Eigenvalues --- 0.07536 0.08135 0.08541 0.09368 0.12387 Eigenvalues --- 0.14392 0.14810 0.15793 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16022 Eigenvalues --- 0.16069 0.16086 0.16133 0.16932 0.17414 Eigenvalues --- 0.17721 0.18917 0.20246 0.21995 0.22361 Eigenvalues --- 0.22811 0.23098 0.23457 0.23887 0.24206 Eigenvalues --- 0.24438 0.24731 0.24948 0.25013 0.25088 Eigenvalues --- 0.25149 0.25752 0.25880 0.26617 0.27390 Eigenvalues --- 0.28662 0.28761 0.29650 0.30580 0.31498 Eigenvalues --- 0.32618 0.33106 0.34027 0.34448 0.34485 Eigenvalues --- 0.34532 0.34645 0.34826 0.35123 0.35231 Eigenvalues --- 0.35403 0.35419 0.35465 0.35521 0.35557 Eigenvalues --- 0.35616 0.35651 0.35810 0.35961 0.36030 Eigenvalues --- 0.36451 0.41341 0.42167 0.42511 0.42698 Eigenvalues --- 0.43014 0.44893 0.45163 0.45884 0.46282 Eigenvalues --- 0.46753 0.47010 0.47630 0.47708 0.47805 Eigenvalues --- 0.48772 0.49082 0.49533 0.50384 0.52950 Eigenvalues --- 0.53690 0.54358 0.56317 0.57036 0.61311 Eigenvalues --- 0.64519 0.66619 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.26132196D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39959799D-04 Skip linear search -- no minimum in search direction. 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 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 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2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 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D102 0.01184 -0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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=-9.245642D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706913 2.571206 2 9 0 -3.564564 -1.105307 1.741174 3 9 0 -7.000139 -1.093522 -1.430075 4 8 0 -0.861770 0.275479 -1.258435 5 7 0 -2.122299 2.034147 0.721355 6 7 0 1.547172 -1.025371 0.236490 7 7 0 -1.818824 2.733222 -0.392188 8 7 0 -3.501151 3.733175 0.724242 9 7 0 8.640336 0.951427 -1.672325 10 6 0 -1.551566 -0.214003 -0.138221 11 6 0 -0.886397 -1.566806 0.263282 12 6 0 -1.423455 0.801868 1.019785 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802942 -2.518193 -0.931493 15 6 0 0.476647 -1.387763 0.874400 16 6 0 -3.962204 -0.885172 0.468911 17 6 0 -3.505774 -0.253419 -1.770219 18 6 0 2.647599 -0.971234 1.061109 19 6 0 -5.297948 -1.106799 0.179775 20 6 0 -4.837868 -0.462833 -2.111783 21 6 0 -3.127351 2.640807 1.370084 22 6 0 2.399824 -1.308858 2.368515 23 6 0 -5.713307 -0.886414 -1.124680 24 6 0 3.942192 -0.567592 0.494661 25 6 0 -2.675505 3.740229 -0.346821 26 6 0 5.121652 -0.596169 1.253081 27 6 0 4.007540 -0.140596 -0.839264 28 6 0 6.330162 -0.206283 0.701551 29 6 0 5.211339 0.250932 -1.402113 30 6 0 6.381967 0.221146 -0.632892 31 6 0 7.627021 0.623703 -1.206334 32 1 0 -1.531042 -2.011383 1.027990 33 1 0 -0.364664 1.030351 1.166961 34 1 0 -1.837362 0.404583 1.946593 35 1 0 -0.144506 -2.104968 -1.696923 36 1 0 -1.792996 -2.678375 -1.366028 37 1 0 -0.405639 -3.485390 -0.612997 38 1 0 -1.054405 1.230720 -1.320762 39 1 0 -2.797410 0.069845 -2.524666 40 1 0 -5.986399 -1.439280 0.947417 41 1 0 -5.196564 -0.303460 -3.122335 42 1 0 -3.541979 2.262173 2.294070 43 1 0 3.082640 -1.341131 3.205489 44 1 0 -2.695525 4.502738 -1.113373 45 1 0 5.102674 -0.932049 2.284614 46 1 0 3.095825 -0.119882 -1.425670 47 1 0 7.237123 -0.232997 1.296004 48 1 0 5.251776 0.581334 -2.434644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065159 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708536 3.119297 4.802162 7 N 5.923248 4.725797 6.524354 2.776119 1.349364 8 N 7.145679 4.944601 6.338848 4.780481 2.188135 9 N 9.346871 12.839070 15.775454 9.535104 11.078641 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651440 21 C 5.946709 3.789754 6.065030 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128634 5.859899 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182872 6.602915 25 C 7.064440 5.350642 6.575792 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547428 7.725032 27 C 4.970869 8.057672 11.064633 4.904997 6.688794 28 C 6.075239 9.989728 13.528782 7.469774 8.744370 29 C 6.288260 9.419985 12.285297 6.074858 7.840358 30 C 6.762082 10.311603 13.470138 7.270900 8.800199 31 C 8.186765 11.701661 14.729315 8.496090 10.037658 32 H 2.769123 2.337695 6.065936 3.302334 4.099991 33 H 3.271458 3.889745 7.435385 2.588337 2.072547 34 H 3.395942 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951428 6.934979 2.524533 5.185750 36 H 4.785602 3.907391 5.443363 3.099034 5.164637 37 H 3.825299 4.602795 7.062299 3.843017 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850982 3.412642 6.090058 4.873476 2.130944 43 H 2.446807 6.810665 11.100099 6.172392 6.682426 44 H 7.999590 6.352467 7.067399 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041726 7.965070 46 H 4.899610 7.440481 10.142805 3.980808 6.039733 47 H 6.775534 10.845992 14.521420 8.507395 9.647224 48 H 7.111892 9.900004 12.406600 6.233174 8.151563 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686794 12.684532 0.000000 10 C 3.225043 2.970196 4.486083 10.372394 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574489 2.424895 3.605097 10.418718 1.545763 13 C 4.665270 3.410805 4.381636 11.814027 1.533405 14 C 3.019228 5.375893 7.007238 10.087744 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292824 4.648321 12.914410 2.574927 17 C 5.491362 3.696593 4.702690 12.206114 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432243 19 C 6.845839 5.213176 5.191365 14.210641 3.864400 20 C 6.826388 4.720848 5.237970 13.559323 3.841438 21 C 6.047897 2.196903 1.322916 12.271458 3.592774 22 C 2.313636 6.461957 7.933929 7.770538 4.805820 23 C 7.388278 5.367058 5.445434 14.481182 4.329588 24 C 2.452006 6.698595 8.599573 5.392198 5.541384 25 C 6.393919 1.322884 1.352374 11.729562 4.116152 26 C 3.740933 7.871593 9.663106 4.830547 6.827416 27 C 2.827274 6.511929 8.592502 4.832112 5.603615 28 C 4.874851 8.731720 10.591249 3.508915 7.926342 29 C 4.211898 7.523623 9.620545 3.510231 6.895685 30 C 5.068025 8.580294 10.576020 2.591131 7.960842 31 C 6.462643 9.712719 11.714613 1.162478 9.278420 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957513 2.728608 4.163989 9.442341 2.158854 34 H 4.052690 3.300425 3.916868 11.098547 2.193349 35 H 2.786645 5.283347 7.156327 9.301376 2.825795 36 H 4.056749 5.498583 6.956651 11.050959 2.763861 37 H 3.253736 6.380986 7.967313 10.131001 3.498647 38 H 3.779310 1.924603 4.053503 9.705132 1.932045 39 H 5.262972 3.549461 4.946781 11.503291 2.706995 40 H 7.578353 6.047561 5.742869 15.050578 4.727331 41 H 7.568411 5.299459 5.827950 13.969147 4.711577 42 H 6.398519 3.226009 2.151714 12.878631 4.001154 43 H 3.357428 7.319016 8.674760 7.741891 5.824661 44 H 7.098070 2.102355 2.148974 11.892265 4.950476 45 H 4.104280 8.276873 9.910846 5.632042 7.117909 46 H 2.445611 5.775991 7.936515 5.652445 4.823342 47 H 5.841743 9.677739 11.461586 3.490392 8.904965 48 H 4.841544 7.667832 9.824785 3.492912 7.224374 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671561 4.440617 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570744 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562493 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696817 8.332075 6.600557 4.727166 27 C 5.215390 5.817216 7.052328 5.366768 4.118164 28 C 7.356753 7.825357 9.435242 7.674173 5.974062 29 C 6.577241 7.084462 8.321755 6.637855 5.503194 30 C 7.538502 7.999574 9.435855 7.695197 6.303438 31 C 8.912710 9.321935 10.734793 9.000629 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869979 8.599350 6.909088 4.857624 46 H 4.561167 5.220514 6.206708 4.603965 3.709170 47 H 8.296815 8.726560 10.419213 8.650231 6.871337 48 H 7.040631 7.519337 8.571958 6.966071 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287336 6.818530 4.491423 4.968083 22 C 6.653075 7.288289 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261214 9.159366 25 C 4.869840 4.320259 7.246765 5.536081 5.045457 26 C 9.122219 9.148241 2.509674 10.487173 10.513427 27 C 8.110642 7.571611 2.480084 9.410849 8.942281 28 C 10.317354 10.141869 3.778319 11.674593 11.519790 29 C 9.431084 8.739447 3.759510 10.714053 10.099489 30 C 10.461347 9.964244 4.270470 11.783221 11.337533 31 C 11.806493 11.181522 5.699102 13.113762 12.544874 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618187 5.466190 5.743632 34 H 2.891706 4.126895 4.774079 4.169122 5.121120 35 H 4.555607 3.838193 4.085089 5.574612 4.989626 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536608 4.625541 4.294866 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779954 7.091262 4.347832 5.340086 43 H 7.571432 8.327544 2.219110 8.913143 9.580149 44 H 5.756533 4.869187 7.952467 6.317574 5.499396 45 H 9.245052 9.539790 2.743336 10.612908 10.879469 46 H 7.347849 6.611933 2.666417 8.602726 7.970688 47 H 11.248748 11.171928 4.654449 12.614971 12.548755 48 H 9.771320 8.822299 4.627364 10.999167 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812721 2.537657 9.795538 0.000000 25 C 2.088218 7.656716 5.589198 7.940990 0.000000 26 C 8.862153 3.026626 11.096591 1.402549 9.064199 27 C 7.970199 3.773517 9.753593 1.402124 7.743797 28 C 9.899363 4.409307 12.200117 2.423994 9.888179 29 C 9.106609 4.955320 10.987194 2.424555 8.688564 30 C 10.014679 5.216016 12.155831 2.801069 9.721296 31 C 11.241137 6.621021 13.425777 4.229721 10.797850 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815498 6.126466 4.642673 3.869750 34 H 2.645209 4.589951 5.111002 6.037919 4.133856 35 H 6.389544 4.861604 5.729213 4.885454 6.511149 36 H 6.128663 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352017 7.578437 38 H 3.677784 5.656140 5.121141 5.612099 3.142318 39 H 4.678438 7.270164 3.372959 7.412482 4.269612 40 H 4.999991 8.506778 2.161903 9.977061 6.282068 41 H 5.756056 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932737 5.129924 8.201113 3.147972 43 H 7.601876 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477073 6.176577 8.506074 1.081399 45 H 9.018590 2.730278 11.340671 2.164135 9.447471 46 H 7.359726 4.036573 8.847541 2.145799 7.026566 47 H 10.755768 5.070228 13.190917 3.407444 10.804887 48 H 9.430119 5.897185 11.140168 3.408207 8.785182 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722993 4.950982 6.823970 6.188655 7.029319 34 H 7.064725 6.497776 8.284427 7.805231 8.616540 35 H 6.221850 4.672667 7.160936 5.858520 7.009837 36 H 7.681646 6.353268 8.739097 7.592290 8.704869 37 H 6.510053 5.542111 7.606024 6.792147 7.733719 38 H 6.935839 5.266463 7.790157 6.342409 7.536049 39 H 8.799233 7.013716 9.684900 8.089066 9.373509 40 H 11.144194 10.235117 12.380565 11.565745 12.578986 41 H 11.211402 9.484433 12.144833 10.563663 11.854743 42 H 9.182172 8.519760 10.299930 9.712232 10.545976 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628459 8.158846 10.340786 8.982189 10.048072 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346552 3.260658 0.000000 34 H 9.978152 2.602798 1.779958 0.000000 35 H 8.251240 3.058822 4.252120 4.736963 0.000000 36 H 9.983283 2.498965 4.712835 4.525490 1.776459 37 H 9.042142 2.476301 4.854054 4.871675 1.774444 38 H 8.703374 4.031756 2.589334 3.459932 3.477963 39 H 10.522050 4.307733 4.524260 4.585401 3.528862 40 H 13.936275 4.492661 6.144198 4.648945 6.446968 41 H 12.999040 5.794675 6.597300 6.122058 5.549822 42 H 11.818798 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145561 4.654399 5.370173 5.918747 44 H 11.027716 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837415 5.915399 7.075658 6.690387 46 H 4.597039 5.568315 4.474345 5.998630 3.809710 47 H 2.673509 8.950709 7.707131 9.120090 8.182318 48 H 2.674384 8.044790 6.687121 8.335608 6.072916 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946920 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392517 7.163948 4.507652 5.346111 4.635668 43 H 6.816071 5.598820 6.649549 8.330698 9.346443 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995443 6.727348 7.455597 9.302919 11.180917 46 H 5.518154 4.924159 4.365723 5.997834 9.479407 47 H 9.726733 8.522568 8.816992 10.741559 13.283003 48 H 7.835589 7.201597 6.436642 8.065924 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472027 7.596056 0.000000 44 H 5.778466 4.165007 9.283887 0.000000 45 H 11.649229 9.215920 2.257409 10.094312 0.000000 46 H 8.466174 7.973149 4.789495 7.416595 4.295727 47 H 13.195577 11.109053 4.704660 11.264536 2.453955 48 H 10.508263 10.125023 6.341304 8.960065 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474173494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2305 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000594 -0.000002498 -0.000001790 2 9 0.000000386 -0.000001864 -0.000000301 3 9 -0.000000193 0.000001123 0.000000331 4 8 -0.000000261 0.000001189 0.000000517 5 7 0.000000088 -0.000000814 0.000002442 6 7 0.000000048 -0.000000170 -0.000001285 7 7 -0.000000220 0.000000262 0.000003135 8 7 -0.000000027 -0.000000831 0.000004395 9 7 -0.000000345 0.000001948 -0.000000594 10 6 -0.000000009 0.000000050 0.000000186 11 6 0.000000117 -0.000000281 -0.000001272 12 6 0.000000148 -0.000001058 0.000001161 13 6 -0.000000055 0.000000330 0.000000227 14 6 -0.000000072 0.000000859 -0.000002223 15 6 0.000000121 -0.000000914 -0.000001302 16 6 0.000000075 -0.000000631 -0.000000101 17 6 -0.000000325 0.000001579 0.000000493 18 6 0.000000335 -0.000000965 -0.000001244 19 6 0.000000089 -0.000000390 -0.000000022 20 6 -0.000000383 0.000001862 0.000000547 21 6 0.000000187 -0.000001512 0.000003276 22 6 0.000000446 -0.000002266 -0.000001641 23 6 -0.000000201 0.000000855 0.000000299 24 6 0.000000099 -0.000000352 -0.000001237 25 6 -0.000000180 0.000000232 0.000004227 26 6 0.000000271 -0.000001049 -0.000001442 27 6 -0.000000139 0.000000952 -0.000000814 28 6 0.000000154 -0.000000448 -0.000001311 29 6 -0.000000260 0.000001541 -0.000000642 30 6 -0.000000134 0.000000838 -0.000000873 31 6 -0.000000248 0.000001454 -0.000000729 32 1 0.000000270 -0.000001080 -0.000001613 33 1 0.000000162 -0.000001180 0.000001160 34 1 0.000000360 -0.000001996 0.000000813 35 1 -0.000000232 0.000001639 -0.000001955 36 1 -0.000000155 0.000001250 -0.000002206 37 1 0.000000020 0.000000565 -0.000003254 38 1 -0.000000289 0.000001235 0.000001484 39 1 -0.000000470 0.000002348 0.000000672 40 1 0.000000235 -0.000001172 -0.000000216 41 1 -0.000000571 0.000002844 0.000000756 42 1 0.000000342 -0.000002408 0.000002973 43 1 0.000000648 -0.000003038 -0.000001813 44 1 -0.000000380 0.000000974 0.000004995 45 1 0.000000455 -0.000002043 -0.000001770 46 1 -0.000000271 0.000001474 -0.000000616 47 1 0.000000240 -0.000000991 -0.000001493 48 1 -0.000000472 0.000002547 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001361 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 0.000000025 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 Trust test= 0.00D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00072 0.00204 0.00304 0.00363 0.00560 Eigenvalues --- 0.00567 0.00978 0.01245 0.01507 0.01587 Eigenvalues --- 0.01822 0.01945 0.01980 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02169 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02240 0.02252 Eigenvalues --- 0.02261 0.02274 0.02280 0.02311 0.02477 Eigenvalues --- 0.02520 0.02636 0.02897 0.03233 0.03888 Eigenvalues --- 0.04888 0.04970 0.05519 0.05623 0.05696 Eigenvalues --- 0.05807 0.05862 0.06539 0.06671 0.06820 Eigenvalues --- 0.07557 0.08180 0.08552 0.09377 0.12440 Eigenvalues --- 0.14578 0.14827 0.15789 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16022 Eigenvalues --- 0.16068 0.16086 0.16142 0.16935 0.17396 Eigenvalues --- 0.17769 0.18964 0.20207 0.21996 0.22357 Eigenvalues --- 0.22796 0.23139 0.23455 0.23931 0.24234 Eigenvalues --- 0.24431 0.24725 0.24946 0.25013 0.25047 Eigenvalues --- 0.25143 0.25762 0.25880 0.26612 0.27388 Eigenvalues --- 0.28624 0.28796 0.29654 0.30679 0.31512 Eigenvalues --- 0.32617 0.33031 0.34081 0.34451 0.34492 Eigenvalues --- 0.34538 0.34642 0.34824 0.35137 0.35294 Eigenvalues --- 0.35406 0.35419 0.35465 0.35518 0.35555 Eigenvalues --- 0.35612 0.35652 0.35825 0.35963 0.36028 Eigenvalues --- 0.36436 0.41368 0.42207 0.42518 0.42712 Eigenvalues --- 0.43043 0.44891 0.45150 0.45865 0.46284 Eigenvalues --- 0.46754 0.47032 0.47616 0.47705 0.47856 Eigenvalues --- 0.48758 0.49087 0.49552 0.50305 0.52921 Eigenvalues --- 0.53687 0.54380 0.56356 0.57053 0.61327 Eigenvalues --- 0.64487 0.66596 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.70002547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10334 0.89666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 0.00000 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1.98247 -0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 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2.10957 A73 2.07279 -0.00000 -0.00000 0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 -0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 -0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 0.00000 3.13353 D5 -2.80512 0.00000 -0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 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0.00000 -3.06273 D43 1.13601 -0.00000 -0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 -0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 -0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 -0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 D64 -1.24223 -0.00000 0.00000 -0.00000 -0.00000 -1.24223 D65 -2.17898 -0.00000 0.00000 -0.00000 -0.00000 -2.17898 D66 0.93558 0.00000 0.00000 -0.00000 -0.00000 0.93557 D67 -0.11184 -0.00000 0.00000 -0.00000 -0.00000 -0.11184 D68 3.00271 0.00000 0.00000 -0.00000 -0.00000 3.00271 D69 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 -0.00000 0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 -0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 -0.00000 0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04981 -0.00000 -0.00002 0.00000 -0.00002 -3.04982 D90 0.09233 -0.00000 -0.00002 0.00000 -0.00002 0.09232 D91 0.09602 -0.00000 -0.00002 0.00000 -0.00002 0.09600 D92 -3.04503 -0.00000 -0.00002 0.00000 -0.00002 -3.04504 D93 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D101 -3.13683 0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 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=-6.441159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706914 2.571204 2 9 0 -3.564564 -1.105311 1.741172 3 9 0 -7.000139 -1.093520 -1.430077 4 8 0 -0.861770 0.275482 -1.258434 5 7 0 -2.122300 2.034146 0.721359 6 7 0 1.547173 -1.025371 0.236488 7 7 0 -1.818826 2.733223 -0.392183 8 7 0 -3.501152 3.733173 0.724250 9 7 0 8.640337 0.951422 -1.672326 10 6 0 -1.551566 -0.214003 -0.138221 11 6 0 -0.886397 -1.566806 0.263280 12 6 0 -1.423455 0.801867 1.019787 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802941 -2.518190 -0.931497 15 6 0 0.476647 -1.387763 0.874398 16 6 0 -3.962204 -0.885173 0.468910 17 6 0 -3.505774 -0.253416 -1.770220 18 6 0 2.647599 -0.971234 1.061108 19 6 0 -5.297948 -1.106800 0.179774 20 6 0 -4.837869 -0.462829 -2.111783 21 6 0 -3.127351 2.640805 1.370089 22 6 0 2.399824 -1.308859 2.368513 23 6 0 -5.713307 -0.886413 -1.124681 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675507 3.740230 -0.346813 26 6 0 5.121649 -0.596152 1.253086 27 6 0 4.007543 -0.140614 -0.839270 28 6 0 6.330159 -0.206268 0.701556 29 6 0 5.211344 0.250913 -1.402119 30 6 0 6.381969 0.221143 -0.632893 31 6 0 7.627023 0.623699 -1.206335 32 1 0 -1.531041 -2.011384 1.027987 33 1 0 -0.364665 1.030350 1.166963 34 1 0 -1.837362 0.404580 1.946594 35 1 0 -0.144505 -2.104963 -1.696927 36 1 0 -1.792995 -2.678372 -1.366033 37 1 0 -0.405638 -3.485388 -0.613003 38 1 0 -1.054406 1.230723 -1.320759 39 1 0 -2.797410 0.069850 -2.524666 40 1 0 -5.986399 -1.439282 0.947415 41 1 0 -5.196564 -0.303454 -3.122335 42 1 0 -3.541979 2.262169 2.294075 43 1 0 3.082639 -1.341133 3.205488 44 1 0 -2.695528 4.502740 -1.113364 45 1 0 5.102669 -0.932017 2.284624 46 1 0 3.095832 -0.119912 -1.425681 47 1 0 7.237118 -0.232967 1.296013 48 1 0 5.251783 0.581300 -2.434655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065157 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119297 4.802163 7 N 5.923246 4.725796 6.524353 2.776119 1.349364 8 N 7.145677 4.944601 6.338848 4.780482 2.188135 9 N 9.346871 12.839071 15.775454 9.535106 11.078645 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662771 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946707 3.789754 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128633 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182872 6.602916 25 C 7.064438 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547426 7.725025 27 C 4.970870 8.057676 11.064635 4.905002 6.688806 28 C 6.075239 9.989726 13.528781 7.469772 8.744365 29 C 6.288260 9.419988 12.285299 6.074863 7.840371 30 C 6.762082 10.311604 13.470139 7.270901 8.800203 31 C 8.186766 11.701662 14.729316 8.496091 10.037662 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271456 3.889745 7.435385 2.588337 2.072547 34 H 3.395940 2.303301 6.348266 3.352709 2.058610 35 H 4.378569 4.951428 6.934979 2.524533 5.185750 36 H 4.785603 3.907391 5.443363 3.099034 5.164637 37 H 3.825300 4.602795 7.062299 3.843017 5.932344 38 H 5.198614 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850979 3.412643 6.090060 4.873476 2.130944 43 H 2.446807 6.810664 11.100099 6.172391 6.682425 44 H 7.999588 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685983 12.661083 7.041722 7.965054 46 H 4.899611 7.440487 10.142808 3.980819 6.039756 47 H 6.775534 10.845989 14.521418 8.507391 9.647214 48 H 7.111893 9.900009 12.406603 6.233182 8.151582 6 7 8 9 10 6 N 0.000000 7 N 5.084506 0.000000 8 N 6.954656 2.253119 0.000000 9 N 7.606857 10.686799 12.684537 0.000000 10 C 3.225043 2.970196 4.486083 10.372395 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574490 2.424895 3.605098 10.418721 1.545763 13 C 4.665271 3.410805 4.381637 11.814028 1.533405 14 C 3.019228 5.375893 7.007239 10.087742 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292824 4.648321 12.914411 2.574927 17 C 5.491362 3.696592 4.702690 12.206115 2.546351 18 C 1.376179 5.981975 7.749327 6.861572 4.432243 19 C 6.845840 5.213176 5.191365 14.210642 3.864400 20 C 6.826389 4.720847 5.237970 13.559324 3.841438 21 C 6.047898 2.196903 1.322916 12.271463 3.592774 22 C 2.313636 6.461956 7.933928 7.770538 4.805820 23 C 7.388278 5.367057 5.445434 14.481183 4.329588 24 C 2.452006 6.698597 8.599574 5.392198 5.541384 25 C 6.393920 1.322884 1.352374 11.729568 4.116152 26 C 3.740934 7.871585 9.663097 4.830547 6.827413 27 C 2.827274 6.511944 8.592517 4.832112 5.603620 28 C 4.874852 8.731714 10.591242 3.508915 7.926341 29 C 4.211898 7.523638 9.620560 3.510231 6.895689 30 C 5.068025 8.580299 10.576024 2.591131 7.960843 31 C 6.462643 9.712724 11.714618 1.162478 9.278421 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957514 2.728608 4.163989 9.442344 2.158854 34 H 4.052690 3.300425 3.916868 11.098550 2.193349 35 H 2.786645 5.283347 7.156327 9.301374 2.825795 36 H 4.056749 5.498583 6.956651 11.050957 2.763861 37 H 3.253735 6.380986 7.967313 10.130998 3.498647 38 H 3.779311 1.924603 4.053503 9.705135 1.932045 39 H 5.262973 3.549460 4.946781 11.503292 2.706995 40 H 7.578353 6.047561 5.742870 15.050579 4.727331 41 H 7.568411 5.299458 5.827950 13.969148 4.711577 42 H 6.398519 3.226009 2.151714 12.878635 4.001154 43 H 3.357428 7.319015 8.674759 7.741892 5.824660 44 H 7.098071 2.102355 2.148974 11.892272 4.950476 45 H 4.104282 8.276858 9.910827 5.632042 7.117904 46 H 2.445610 5.776016 7.936540 5.652445 4.823350 47 H 5.841744 9.677728 11.461572 3.490392 8.904962 48 H 4.841543 7.667854 9.824809 3.492912 7.224381 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570742 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562494 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165915 6.696811 8.332074 6.600561 4.727167 27 C 5.215390 5.817225 7.052331 5.366762 4.118164 28 C 7.356754 7.825352 9.435241 7.674176 5.974062 29 C 6.577240 7.084471 8.321758 6.637849 5.503194 30 C 7.538502 7.999577 9.435856 7.695196 6.303438 31 C 8.912709 9.321937 10.734795 9.000628 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384237 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352770 6.869968 8.599347 6.909096 4.857625 46 H 4.561165 5.220531 6.206714 4.603953 3.709169 47 H 8.296816 8.726552 10.419210 8.650237 6.871338 48 H 7.040630 7.519350 8.571963 6.966062 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818530 4.491423 4.968083 22 C 6.653074 7.288289 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791058 1.469612 9.261214 9.159366 25 C 4.869840 4.320259 7.246765 5.536080 5.045456 26 C 9.122217 9.148239 2.509674 10.487172 10.513426 27 C 8.110645 7.571614 2.480084 9.410852 8.942283 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431087 8.739450 3.759510 10.714055 10.099491 30 C 10.461348 9.964245 4.270470 11.783221 11.337534 31 C 11.806494 11.181523 5.699102 13.113763 12.544875 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618187 5.466190 5.743632 34 H 2.891706 4.126895 4.774079 4.169122 5.121120 35 H 4.555607 3.838193 4.085089 5.574612 4.989626 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662455 4.779955 7.091262 4.347833 5.340088 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756532 4.869187 7.952467 6.317574 5.499395 45 H 9.245048 9.539787 2.743336 10.612906 10.879467 46 H 7.347854 6.611938 2.666417 8.602730 7.970692 47 H 11.248745 11.171926 4.654449 12.614969 12.548753 48 H 9.771325 8.822304 4.627364 10.999170 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812722 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589198 7.940992 0.000000 26 C 8.862144 3.026626 11.096590 1.402549 9.064190 27 C 7.970212 3.773517 9.753595 1.402124 7.743813 28 C 9.899357 4.409307 12.200116 2.423994 9.888172 29 C 9.106621 4.955320 10.987196 2.424555 8.688580 30 C 10.014682 5.216016 12.155831 2.801069 9.721301 31 C 11.241141 6.621022 13.425778 4.229721 10.797855 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815497 6.126466 4.642674 3.869750 34 H 2.645209 4.589949 5.111002 6.037920 4.133856 35 H 6.389544 4.861604 5.729213 4.885454 6.511149 36 H 6.128663 5.779458 4.317200 6.388266 6.558665 37 H 6.990752 4.636522 5.931933 5.352016 7.578437 38 H 3.677785 5.656139 5.121140 5.612101 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269612 40 H 4.999992 8.506777 2.161903 9.977061 6.282068 41 H 5.756056 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932734 5.129925 8.201114 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461403 44 H 3.133818 8.477073 6.176576 8.506076 1.081399 45 H 9.018573 2.730278 11.340669 2.164135 9.447453 46 H 7.359748 4.036574 8.847545 2.145799 7.026593 47 H 10.755755 5.070228 13.190916 3.407444 10.804875 48 H 9.430140 5.897186 11.140172 3.408207 8.785207 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722986 4.950993 6.823965 6.188665 7.029321 34 H 7.064719 6.497784 8.284423 7.805238 8.616542 35 H 6.221855 4.672660 7.160939 5.858514 7.009836 36 H 7.681649 6.353263 8.739100 7.592284 8.704867 37 H 6.510060 5.542101 7.606028 6.792138 7.733717 38 H 6.935835 5.266472 7.790154 6.342418 7.536052 39 H 8.799231 7.013719 9.684899 8.089069 9.373510 40 H 11.144193 10.235119 12.380564 11.565747 12.578986 41 H 11.211401 9.484435 12.144832 10.563665 11.854744 42 H 9.182163 8.519772 10.299923 9.712243 10.545979 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628450 8.158862 10.340779 8.982206 10.048078 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346555 3.260658 0.000000 34 H 9.978154 2.602798 1.779958 0.000000 35 H 8.251238 3.058822 4.252120 4.736963 0.000000 36 H 9.983282 2.498965 4.712835 4.525490 1.776459 37 H 9.042139 2.476301 4.854054 4.871676 1.774444 38 H 8.703377 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307733 4.524260 4.585401 3.528862 40 H 13.936276 4.492661 6.144198 4.648945 6.446968 41 H 12.999041 5.794675 6.597300 6.122059 5.549822 42 H 11.818802 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654398 5.370172 5.918748 44 H 11.027722 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837418 5.915385 7.075647 6.690395 46 H 4.597039 5.568313 4.474365 5.998644 3.809696 47 H 2.673509 8.950711 7.707122 9.120083 8.182324 48 H 2.674384 8.044788 6.687136 8.335620 6.072906 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946920 6.145432 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346112 4.635669 43 H 6.816071 5.598820 6.649549 8.330697 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098188 45 H 7.995451 6.727362 7.455588 9.302916 11.180915 46 H 5.518143 4.924141 4.365741 5.997840 9.479411 47 H 9.726738 8.522576 8.816986 10.741557 13.283001 48 H 7.835581 7.201582 6.436656 8.065929 11.908732 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778465 4.165007 9.283887 0.000000 45 H 11.649227 9.215902 2.257407 10.094294 0.000000 46 H 8.466177 7.973170 4.789497 7.416623 4.295727 47 H 13.195576 11.109040 4.704659 11.264523 2.453955 48 H 10.508266 10.125042 6.341305 8.960092 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473513767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2969 276. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000515 -0.000002525 -0.000001681 2 9 0.000000371 -0.000001857 -0.000000334 3 9 -0.000000223 0.000001116 0.000000325 4 8 -0.000000248 0.000001182 0.000000520 5 7 0.000000036 -0.000000826 0.000002514 6 7 0.000000151 -0.000000183 -0.000001171 7 7 -0.000000147 0.000000300 0.000003061 8 7 0.000000016 -0.000000893 0.000004399 9 7 -0.000000320 0.000001957 -0.000000608 10 6 -0.000000017 0.000000053 0.000000150 11 6 0.000000076 -0.000000296 -0.000001295 12 6 0.000000159 -0.000001073 0.000001132 13 6 -0.000000078 0.000000335 0.000000201 14 6 -0.000000070 0.000000861 -0.000002238 15 6 0.000000274 -0.000000855 -0.000001390 16 6 0.000000122 -0.000000635 -0.000000040 17 6 -0.000000313 0.000001581 0.000000505 18 6 0.000000166 -0.000000956 -0.000001441 19 6 0.000000093 -0.000000396 0.000000011 20 6 -0.000000370 0.000001866 0.000000535 21 6 0.000000144 -0.000001456 0.000003260 22 6 0.000000525 -0.000002239 -0.000001663 23 6 -0.000000194 0.000000864 0.000000261 24 6 0.000000108 -0.000000357 -0.000001201 25 6 -0.000000238 0.000000243 0.000004264 26 6 0.000000229 -0.000001064 -0.000001461 27 6 -0.000000162 0.000000951 -0.000000772 28 6 0.000000156 -0.000000468 -0.000001301 29 6 -0.000000275 0.000001556 -0.000000637 30 6 -0.000000107 0.000000851 -0.000000901 31 6 -0.000000297 0.000001436 -0.000000702 32 1 0.000000256 -0.000001088 -0.000001592 33 1 0.000000183 -0.000001174 0.000001165 34 1 0.000000347 -0.000002005 0.000000830 35 1 -0.000000238 0.000001639 -0.000001942 36 1 -0.000000153 0.000001252 -0.000002202 37 1 0.000000019 0.000000565 -0.000003248 38 1 -0.000000289 0.000001231 0.000001494 39 1 -0.000000476 0.000002344 0.000000680 40 1 0.000000226 -0.000001176 -0.000000209 41 1 -0.000000573 0.000002841 0.000000760 42 1 0.000000347 -0.000002407 0.000002957 43 1 0.000000649 -0.000003042 -0.000001794 44 1 -0.000000371 0.000000961 0.000004998 45 1 0.000000465 -0.000002074 -0.000001787 46 1 -0.000000253 0.000001506 -0.000000595 47 1 0.000000254 -0.000001025 -0.000001499 48 1 -0.000000477 0.000002579 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001363 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 0.000000016 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= -3.59D-11 DEPred=-6.44D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00090 0.00218 0.00286 0.00365 0.00553 Eigenvalues --- 0.00561 0.00970 0.01243 0.01500 0.01584 Eigenvalues --- 0.01821 0.01923 0.01963 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02159 0.02175 0.02195 Eigenvalues --- 0.02196 0.02209 0.02212 0.02238 0.02247 Eigenvalues --- 0.02260 0.02270 0.02278 0.02308 0.02471 Eigenvalues --- 0.02519 0.02634 0.02885 0.03252 0.03873 Eigenvalues --- 0.04864 0.04958 0.05510 0.05619 0.05695 Eigenvalues --- 0.05798 0.05860 0.06498 0.06667 0.06805 Eigenvalues --- 0.07507 0.08156 0.08538 0.09363 0.12366 Eigenvalues --- 0.14289 0.14705 0.15787 0.15971 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16009 0.16022 Eigenvalues --- 0.16042 0.16086 0.16135 0.16915 0.17406 Eigenvalues --- 0.17717 0.18962 0.20165 0.21994 0.22356 Eigenvalues --- 0.22792 0.23070 0.23450 0.23860 0.24194 Eigenvalues --- 0.24414 0.24733 0.24937 0.25010 0.25027 Eigenvalues --- 0.25137 0.25752 0.25879 0.26602 0.27381 Eigenvalues --- 0.28578 0.28736 0.29643 0.30623 0.31509 Eigenvalues --- 0.32578 0.33132 0.34121 0.34447 0.34486 Eigenvalues --- 0.34521 0.34671 0.34828 0.35129 0.35195 Eigenvalues --- 0.35402 0.35419 0.35467 0.35522 0.35557 Eigenvalues --- 0.35610 0.35652 0.35791 0.35958 0.36033 Eigenvalues --- 0.36548 0.41316 0.42180 0.42493 0.42632 Eigenvalues --- 0.43007 0.44817 0.45097 0.45884 0.46206 Eigenvalues --- 0.46723 0.46949 0.47565 0.47697 0.47792 Eigenvalues --- 0.48793 0.49106 0.49580 0.50131 0.52920 Eigenvalues --- 0.53639 0.54322 0.56230 0.57050 0.61415 Eigenvalues --- 0.64451 0.66820 1.26629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.28156683D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62102 0.37898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 -0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.833598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706920 2.571203 2 9 0 -3.564563 -1.105307 1.741174 3 9 0 -7.000141 -1.093518 -1.430071 4 8 0 -0.861770 0.275478 -1.258438 5 7 0 -2.122296 2.034146 0.721354 6 7 0 1.547171 -1.025372 0.236488 7 7 0 -1.818823 2.733221 -0.392190 8 7 0 -3.501145 3.733176 0.724245 9 7 0 8.640334 0.951434 -1.672321 10 6 0 -1.551565 -0.214005 -0.138223 11 6 0 -0.886398 -1.566808 0.263279 12 6 0 -1.423452 0.801866 1.019783 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802943 -2.518194 -0.931497 15 6 0 0.476646 -1.387766 0.874397 16 6 0 -3.962203 -0.885171 0.468912 17 6 0 -3.505776 -0.253419 -1.770219 18 6 0 2.647598 -0.971237 1.061108 19 6 0 -5.297948 -1.106797 0.179778 20 6 0 -4.837871 -0.462831 -2.111781 21 6 0 -3.127344 2.640808 1.370086 22 6 0 2.399823 -1.308864 2.368513 23 6 0 -5.713309 -0.886412 -1.124677 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675502 3.740229 -0.346820 26 6 0 5.121649 -0.596159 1.253085 27 6 0 4.007540 -0.140605 -0.839266 28 6 0 6.330158 -0.206271 0.701556 29 6 0 5.211340 0.250926 -1.402114 30 6 0 6.381966 0.221149 -0.632890 31 6 0 7.627020 0.623708 -1.206331 32 1 0 -1.531043 -2.011385 1.027987 33 1 0 -0.364661 1.030348 1.166958 34 1 0 -1.837359 0.404581 1.946592 35 1 0 -0.144506 -2.104969 -1.696926 36 1 0 -1.792997 -2.678375 -1.366033 37 1 0 -0.405642 -3.485392 -0.613001 38 1 0 -1.054405 1.230719 -1.320764 39 1 0 -2.797412 0.069845 -2.524667 40 1 0 -5.986399 -1.439277 0.947420 41 1 0 -5.196567 -0.303458 -3.122333 42 1 0 -3.541971 2.262175 2.294073 43 1 0 3.082639 -1.341139 3.205487 44 1 0 -2.695522 4.502738 -1.113372 45 1 0 5.102669 -0.932031 2.284620 46 1 0 3.095828 -0.119898 -1.425675 47 1 0 7.237118 -0.232977 1.296011 48 1 0 5.251778 0.581321 -2.434648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065160 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119297 4.802159 7 N 5.923250 4.725796 6.524353 2.776119 1.349364 8 N 7.145680 4.944601 6.338851 4.780482 2.188135 9 N 9.346871 12.839067 15.775454 9.535104 11.078635 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964929 4.387512 5.647977 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946710 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128635 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122761 5.182872 6.602910 25 C 7.064442 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714800 12.425155 6.547427 7.725023 27 C 4.970870 8.057672 11.064635 4.904999 6.688794 28 C 6.075239 9.989724 13.528781 7.469772 8.744361 29 C 6.288260 9.419984 12.285299 6.074859 7.840358 30 C 6.762082 10.311600 13.470138 7.270899 8.800194 31 C 8.186766 11.701658 14.729316 8.496089 10.037652 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271460 3.889745 7.435385 2.588337 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378568 4.951429 6.934982 2.524533 5.185750 36 H 4.785601 3.907394 5.443365 3.099033 5.164637 37 H 3.825297 4.602796 7.062300 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412644 6.090063 4.873477 2.130943 43 H 2.446807 6.810662 11.100098 6.172393 6.682425 44 H 7.999592 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685981 12.661083 7.041724 7.965057 46 H 4.899610 7.440482 10.142807 3.980813 6.039739 47 H 6.775534 10.845987 14.521418 8.507392 9.647212 48 H 7.111893 9.900004 12.406602 6.233176 8.151566 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686789 12.684523 0.000000 10 C 3.225042 2.970196 4.486084 10.372392 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418713 1.545763 13 C 4.665270 3.410804 4.381638 11.814026 1.533405 14 C 3.019229 5.375893 7.007239 10.087746 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648322 12.914408 2.574927 17 C 5.491363 3.696592 4.702692 12.206115 2.546351 18 C 1.376179 5.981973 7.749324 6.861572 4.432242 19 C 6.845839 5.213175 5.191366 14.210640 3.864400 20 C 6.826389 4.720846 5.237973 13.559324 3.841438 21 C 6.047893 2.196903 1.322916 12.271450 3.592774 22 C 2.313636 6.461958 7.933927 7.770538 4.805820 23 C 7.388278 5.367057 5.445436 14.481183 4.329588 24 C 2.452006 6.698593 8.599567 5.392198 5.541383 25 C 6.393917 1.322884 1.352374 11.729556 4.116152 26 C 3.740933 7.871585 9.663094 4.830547 6.827413 27 C 2.827274 6.511932 8.592502 4.832112 5.603616 28 C 4.874852 8.731712 10.591236 3.508915 7.926340 29 C 4.211898 7.523624 9.620544 3.510231 6.895685 30 C 5.068025 8.580290 10.576012 2.591131 7.960840 31 C 6.462643 9.712714 11.714605 1.162478 9.278418 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957509 2.728608 4.163989 9.442334 2.158854 34 H 4.052686 3.300425 3.916868 11.098541 2.193349 35 H 2.786646 5.283346 7.156328 9.301377 2.825795 36 H 4.056750 5.498582 6.956652 11.050960 2.763861 37 H 3.253738 6.380986 7.967314 10.131005 3.498647 38 H 3.779309 1.924603 4.053503 9.705130 1.932045 39 H 5.262973 3.549460 4.946783 11.503292 2.706995 40 H 7.578352 6.047560 5.742871 15.050577 4.727331 41 H 7.568412 5.299458 5.827953 13.969149 4.711577 42 H 6.398515 3.226009 2.151714 12.878621 4.001155 43 H 3.357428 7.319017 8.674759 7.741891 5.824661 44 H 7.098068 2.102355 2.148974 11.892259 4.950476 45 H 4.104281 8.276862 9.910830 5.632042 7.117905 46 H 2.445610 5.775999 7.936522 5.652445 4.823345 47 H 5.841744 9.677728 11.461569 3.490392 8.904962 48 H 4.841544 7.667836 9.824788 3.492912 7.224375 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671562 4.440614 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570742 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696809 8.332073 6.600561 4.727166 27 C 5.215390 5.817215 7.052329 5.366767 4.118164 28 C 7.356754 7.825349 9.435240 7.674176 5.974062 29 C 6.577241 7.084461 8.321756 6.637854 5.503194 30 C 7.538503 7.999570 9.435854 7.695199 6.303438 31 C 8.912710 9.321929 10.734793 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352770 6.869969 8.599348 6.909094 4.857625 46 H 4.561166 5.220518 6.206711 4.603960 3.709170 47 H 8.296815 8.726550 10.419210 8.650236 6.871338 48 H 7.040630 7.519338 8.571959 6.966068 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818526 4.491425 4.968086 22 C 6.653073 7.288290 1.372840 8.005440 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869840 4.320260 7.246763 5.536081 5.045457 26 C 9.122216 9.148240 2.509674 10.487171 10.513426 27 C 8.110643 7.571613 2.480084 9.410850 8.942283 28 C 10.317351 10.141869 3.778319 11.674591 11.519790 29 C 9.431084 8.739449 3.759510 10.714053 10.099491 30 C 10.461346 9.964245 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113762 12.544876 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126895 4.774075 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359770 2.996229 5.340807 4.140540 3.838754 37 H 4.536608 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779958 7.091257 4.347835 5.340091 43 H 7.571430 8.327545 2.219110 8.913141 9.580148 44 H 5.756532 4.869187 7.952465 6.317574 5.499396 45 H 9.245048 9.539789 2.743336 10.612905 10.879468 46 H 7.347850 6.611937 2.666417 8.602728 7.970691 47 H 11.248744 11.171927 4.654449 12.614968 12.548754 48 H 9.771321 8.822302 4.627364 10.999168 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035110 8.843288 0.000000 24 C 7.812715 2.537657 9.795538 0.000000 25 C 2.088218 7.656716 5.589198 7.940986 0.000000 26 C 8.862140 3.026626 11.096590 1.402549 9.064189 27 C 7.970199 3.773517 9.753594 1.402124 7.743799 28 C 9.899351 4.409307 12.200116 2.423994 9.888169 29 C 9.106607 4.955320 10.987195 2.424555 8.688565 30 C 10.014671 5.216016 12.155831 2.801069 9.721290 31 C 11.241128 6.621022 13.425777 4.229721 10.797843 32 H 4.930326 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642668 3.869750 34 H 2.645209 4.589948 5.111002 6.037915 4.133856 35 H 6.389545 4.861604 5.729216 4.885455 6.511149 36 H 6.128665 5.779458 4.317201 6.388268 6.558665 37 H 6.990752 4.636521 5.931934 5.352020 7.578437 38 H 3.677785 5.656141 5.121140 5.612099 3.142318 39 H 4.678441 7.270165 3.372959 7.412484 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426843 2.144175 9.832055 5.514585 42 H 1.081217 6.932732 5.129928 8.201106 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461405 44 H 3.133818 8.477074 6.176577 8.506071 1.081399 45 H 9.018574 2.730278 11.340669 2.164135 9.447457 46 H 7.359731 4.036574 8.847544 2.145799 7.026575 47 H 10.755752 5.070228 13.190916 3.407444 10.804873 48 H 9.430121 5.897186 11.140171 3.408207 8.785187 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136967 8.072390 7.515528 8.387993 33 H 5.722984 4.950981 6.823961 6.188653 7.029313 34 H 7.064717 6.497775 8.284419 7.805229 8.616535 35 H 6.221854 4.672665 7.160939 5.858519 7.009839 36 H 7.681649 6.353267 8.739100 7.592288 8.704870 37 H 6.510060 5.542109 7.606030 6.792146 7.733722 38 H 6.935836 5.266465 7.790154 6.342411 7.536048 39 H 8.799233 7.013718 9.684901 8.089068 9.373511 40 H 11.144192 10.235117 12.380563 11.565745 12.578984 41 H 11.211403 9.484435 12.144834 10.563666 11.854745 42 H 9.182159 8.519759 10.299916 9.712228 10.545967 43 H 2.919663 4.319347 4.254877 5.319401 5.297117 44 H 9.628449 8.158849 10.340776 8.982191 10.048068 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346546 3.260659 0.000000 34 H 9.978146 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252118 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042145 2.476301 4.854053 4.871675 1.774444 38 H 8.703372 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307732 4.524261 4.585401 3.528864 40 H 13.936274 4.492660 6.144198 4.648945 6.446970 41 H 12.999042 5.794674 6.597300 6.122059 5.549824 42 H 11.818789 4.889798 3.589301 2.545015 6.822228 43 H 6.631453 5.145561 4.654399 5.370171 5.918747 44 H 11.027710 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837417 5.915387 7.075647 6.690392 46 H 4.597039 5.568313 4.474349 5.998632 3.809704 47 H 2.673509 8.950710 7.707120 9.120080 8.182323 48 H 2.674384 8.044789 6.687121 8.335608 6.072913 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946923 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635671 43 H 6.816071 5.598819 6.649551 8.330699 9.346440 44 H 7.242014 8.324911 3.666386 4.653244 7.098188 45 H 7.995449 6.727358 7.455592 9.302918 11.180914 46 H 5.518149 4.924152 4.365730 5.997838 9.479408 47 H 9.726738 8.522576 8.816987 10.741558 13.282999 48 H 7.835587 7.201593 6.436645 8.065927 11.908729 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596052 0.000000 44 H 5.778466 4.165007 9.283889 0.000000 45 H 11.649229 9.215902 2.257407 10.094299 0.000000 46 H 8.466177 7.973153 4.789496 7.416605 4.295727 47 H 13.195577 11.109035 4.704659 11.264522 2.453955 48 H 10.508267 10.125024 6.341305 8.960071 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474890985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000444 -0.000002563 -0.000001538 2 9 0.000000364 -0.000001872 -0.000000316 3 9 -0.000000211 0.000001114 0.000000321 4 8 -0.000000231 0.000001168 0.000000528 5 7 0.000000093 -0.000000866 0.000002501 6 7 0.000000242 -0.000000213 -0.000001023 7 7 -0.000000141 0.000000331 0.000003059 8 7 0.000000055 -0.000000904 0.000004348 9 7 -0.000000287 0.000001964 -0.000000624 10 6 -0.000000003 0.000000074 0.000000127 11 6 0.000000055 -0.000000340 -0.000001315 12 6 0.000000170 -0.000001081 0.000001112 13 6 -0.000000046 0.000000335 0.000000221 14 6 -0.000000078 0.000000864 -0.000002239 15 6 0.000000395 -0.000000769 -0.000001521 16 6 0.000000108 -0.000000633 -0.000000014 17 6 -0.000000351 0.000001586 0.000000443 18 6 0.000000071 -0.000000928 -0.000001607 19 6 0.000000059 -0.000000402 -0.000000023 20 6 -0.000000371 0.000001866 0.000000547 21 6 0.000000074 -0.000001384 0.000003232 22 6 0.000000585 -0.000002207 -0.000001743 23 6 -0.000000173 0.000000868 0.000000273 24 6 0.000000073 -0.000000367 -0.000001178 25 6 -0.000000286 0.000000243 0.000004327 26 6 0.000000169 -0.000001047 -0.000001495 27 6 -0.000000157 0.000000924 -0.000000717 28 6 0.000000152 -0.000000456 -0.000001310 29 6 -0.000000287 0.000001535 -0.000000623 30 6 -0.000000063 0.000000863 -0.000000933 31 6 -0.000000385 0.000001409 -0.000000660 32 1 0.000000252 -0.000001100 -0.000001571 33 1 0.000000204 -0.000001179 0.000001165 34 1 0.000000331 -0.000002011 0.000000856 35 1 -0.000000236 0.000001643 -0.000001943 36 1 -0.000000158 0.000001251 -0.000002202 37 1 0.000000020 0.000000567 -0.000003250 38 1 -0.000000306 0.000001235 0.000001499 39 1 -0.000000472 0.000002354 0.000000683 40 1 0.000000237 -0.000001180 -0.000000201 41 1 -0.000000566 0.000002843 0.000000769 42 1 0.000000343 -0.000002419 0.000002973 43 1 0.000000647 -0.000003051 -0.000001773 44 1 -0.000000369 0.000000951 0.000005015 45 1 0.000000475 -0.000002054 -0.000001772 46 1 -0.000000220 0.000001490 -0.000000598 47 1 0.000000254 -0.000001010 -0.000001483 48 1 -0.000000473 0.000002555 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005015 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000032 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 4.05D-11 DEPred=-1.83D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00079 0.00183 0.00292 0.00362 0.00562 Eigenvalues --- 0.00578 0.00965 0.01243 0.01508 0.01590 Eigenvalues --- 0.01822 0.01944 0.01980 0.02073 0.02082 Eigenvalues --- 0.02136 0.02146 0.02167 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02239 0.02252 Eigenvalues --- 0.02261 0.02274 0.02280 0.02312 0.02475 Eigenvalues --- 0.02520 0.02634 0.02894 0.03237 0.03885 Eigenvalues --- 0.04889 0.04966 0.05517 0.05623 0.05695 Eigenvalues --- 0.05807 0.05863 0.06529 0.06671 0.06815 Eigenvalues --- 0.07559 0.08200 0.08558 0.09374 0.12487 Eigenvalues --- 0.14614 0.14887 0.15795 0.15972 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16009 0.16023 Eigenvalues --- 0.16078 0.16087 0.16142 0.16942 0.17449 Eigenvalues --- 0.17756 0.18968 0.20260 0.21997 0.22347 Eigenvalues --- 0.22795 0.23130 0.23443 0.23990 0.24241 Eigenvalues --- 0.24436 0.24741 0.24960 0.25011 0.25106 Eigenvalues --- 0.25141 0.25754 0.25879 0.26617 0.27424 Eigenvalues --- 0.28622 0.28733 0.29645 0.30656 0.31487 Eigenvalues --- 0.32610 0.33154 0.34099 0.34451 0.34499 Eigenvalues --- 0.34536 0.34702 0.34832 0.35143 0.35350 Eigenvalues --- 0.35416 0.35422 0.35472 0.35518 0.35558 Eigenvalues --- 0.35626 0.35654 0.35774 0.35971 0.36030 Eigenvalues --- 0.36507 0.41420 0.42216 0.42517 0.42780 Eigenvalues --- 0.43032 0.45019 0.45151 0.45875 0.46253 Eigenvalues --- 0.46755 0.47271 0.47590 0.47710 0.47843 Eigenvalues --- 0.48883 0.49170 0.49559 0.50096 0.52921 Eigenvalues --- 0.53691 0.54430 0.56327 0.57085 0.61347 Eigenvalues --- 0.64448 0.66685 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.22766608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50230 0.49770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 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-3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 0.00000 0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 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=-2.354455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706904 2.571207 2 9 0 -3.564566 -1.105312 1.741171 3 9 0 -7.000136 -1.093525 -1.430082 4 8 0 -0.861769 0.275486 -1.258431 5 7 0 -2.122305 2.034147 0.721361 6 7 0 1.547174 -1.025369 0.236489 7 7 0 -1.818829 2.733226 -0.392180 8 7 0 -3.501161 3.733171 0.724250 9 7 0 8.640341 0.951411 -1.672330 10 6 0 -1.551566 -0.214000 -0.138219 11 6 0 -0.886396 -1.566803 0.263282 12 6 0 -1.423458 0.801868 1.019789 13 6 0 -3.028292 -0.454899 -0.473744 14 6 0 -0.802939 -2.518188 -0.931495 15 6 0 0.476648 -1.387759 0.874399 16 6 0 -3.962204 -0.885174 0.468908 17 6 0 -3.505773 -0.253415 -1.770220 18 6 0 2.647601 -0.971231 1.061109 19 6 0 -5.297947 -1.106803 0.179771 20 6 0 -4.837866 -0.462831 -2.111785 21 6 0 -3.127359 2.640803 1.370089 22 6 0 2.399825 -1.308850 2.368515 23 6 0 -5.713305 -0.886416 -1.124684 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675513 3.740230 -0.346811 26 6 0 5.121652 -0.596158 1.253083 27 6 0 4.007544 -0.140611 -0.839270 28 6 0 6.330162 -0.206276 0.701553 29 6 0 5.211345 0.250914 -1.402120 30 6 0 6.381971 0.221137 -0.632895 31 6 0 7.627026 0.623690 -1.206339 32 1 0 -1.531040 -2.011382 1.027989 33 1 0 -0.364669 1.030353 1.166967 34 1 0 -1.837366 0.404581 1.946596 35 1 0 -0.144505 -2.104960 -1.696925 36 1 0 -1.792994 -2.678371 -1.366030 37 1 0 -0.405635 -3.485384 -0.613001 38 1 0 -1.054406 1.230727 -1.320756 39 1 0 -2.797408 0.069852 -2.524665 40 1 0 -5.986399 -1.439287 0.947411 41 1 0 -5.196561 -0.303455 -3.122338 42 1 0 -3.541989 2.262165 2.294074 43 1 0 3.082640 -1.341121 3.205490 44 1 0 -2.695533 4.502741 -1.113361 45 1 0 5.102671 -0.932026 2.284621 46 1 0 3.095832 -0.119904 -1.425679 47 1 0 7.237122 -0.232981 1.296008 48 1 0 5.251784 0.581303 -2.434655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065154 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119298 4.802167 7 N 5.923242 4.725797 6.524355 2.776120 1.349364 8 N 7.145674 4.944600 6.338846 4.780481 2.188135 9 N 9.346871 12.839075 15.775454 9.535108 11.078656 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662768 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250718 9.964929 4.387510 5.647984 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651439 21 C 5.946705 3.789753 6.065028 4.199612 1.341273 22 C 1.711199 6.000745 10.140757 5.128631 5.859898 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628523 11.122761 5.182872 6.602922 25 C 7.064435 5.350642 6.575791 4.015616 2.087523 26 C 4.701109 8.714806 12.425156 6.547427 7.725033 27 C 4.970870 8.057678 11.064634 4.905002 6.688811 28 C 6.075239 9.989730 13.528782 7.469773 8.744375 29 C 6.288260 9.419991 12.285299 6.074864 7.840377 30 C 6.762082 10.311608 13.470139 7.270903 8.800211 31 C 8.186765 11.701666 14.729316 8.496093 10.037672 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271452 3.889745 7.435385 2.588337 2.072547 34 H 3.395937 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951426 6.934976 2.524533 5.185750 36 H 4.785604 3.907388 5.443360 3.099036 5.164637 37 H 3.825303 4.602794 7.062298 3.843018 5.932344 38 H 5.198611 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412641 6.090056 4.873475 2.130944 43 H 2.446807 6.810667 11.100099 6.172388 6.682423 44 H 7.999584 6.352467 7.067398 4.610143 3.128699 45 H 4.432394 8.685986 12.661084 7.041722 7.965064 46 H 4.899611 7.440488 10.142806 3.980818 6.039757 47 H 6.775534 10.845994 14.521419 8.507393 9.647225 48 H 7.111893 9.900011 12.406602 6.233183 8.151588 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686809 12.684552 0.000000 10 C 3.225045 2.970197 4.486082 10.372398 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574495 2.424895 3.605098 10.418729 1.545763 13 C 4.665271 3.410805 4.381635 11.814030 1.533405 14 C 3.019226 5.375894 7.007237 10.087740 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648319 12.914413 2.574927 17 C 5.491362 3.696593 4.702688 12.206116 2.546351 18 C 1.376179 5.981976 7.749331 6.861572 4.432244 19 C 6.845840 5.213177 5.191363 14.210644 3.864400 20 C 6.826388 4.720848 5.237968 13.559324 3.841438 21 C 6.047902 2.196903 1.322915 12.271476 3.592773 22 C 2.313636 6.461955 7.933928 7.770537 4.805819 23 C 7.388279 5.367058 5.445432 14.481184 4.329588 24 C 2.452006 6.698602 8.599581 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729581 4.116152 26 C 3.740933 7.871592 9.663108 4.830547 6.827416 27 C 2.827274 6.511947 8.592522 4.832112 5.603621 28 C 4.874851 8.731723 10.591255 3.508915 7.926343 29 C 4.211898 7.523643 9.620568 3.510231 6.895691 30 C 5.068024 8.580307 10.576035 2.591131 7.960846 31 C 6.462642 9.712733 11.714631 1.162478 9.278424 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957520 2.728607 4.163990 9.442353 2.158854 34 H 4.052695 3.300425 3.916868 11.098558 2.193349 35 H 2.786643 5.283348 7.156326 9.301372 2.825795 36 H 4.056748 5.498584 6.956650 11.050955 2.763861 37 H 3.253732 6.380987 7.967312 10.130992 3.498647 38 H 3.779312 1.924604 4.053503 9.705140 1.932045 39 H 5.262972 3.549461 4.946779 11.503292 2.706995 40 H 7.578354 6.047562 5.742868 15.050581 4.727331 41 H 7.568410 5.299459 5.827947 13.969147 4.711577 42 H 6.398524 3.226009 2.151714 12.878649 4.001153 43 H 3.357428 7.319012 8.674758 7.741890 5.824659 44 H 7.098075 2.102355 2.148974 11.892284 4.950476 45 H 4.104281 8.276865 9.910840 5.632042 7.117906 46 H 2.445610 5.776017 7.936542 5.652445 4.823351 47 H 5.841743 9.677738 11.461587 3.490392 8.904965 48 H 4.841544 7.667858 9.824816 3.492912 7.224383 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913290 18 C 3.671561 4.440620 5.902383 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802542 2.440860 4.679552 6.165781 21 C 4.893965 2.531337 3.604567 6.108633 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936318 5.562499 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165914 6.696818 8.332075 6.600558 4.727166 27 C 5.215390 5.817229 7.052332 5.366762 4.118164 28 C 7.356753 7.825360 9.435243 7.674172 5.974061 29 C 6.577241 7.084477 8.321759 6.637848 5.503194 30 C 7.538502 7.999584 9.435858 7.695193 6.303438 31 C 8.912709 9.321945 10.734796 9.000625 7.713838 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624588 5.710977 3.426277 5.385976 7.023882 42 H 5.083040 2.871313 3.912434 6.384236 5.611316 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352769 6.869975 8.599349 6.909092 4.857624 46 H 4.561166 5.220533 6.206714 4.603954 3.709170 47 H 8.296815 8.726560 10.419213 8.650232 6.871337 48 H 7.040630 7.519355 8.571963 6.966061 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287335 6.818534 4.491421 4.968081 22 C 6.653075 7.288288 1.372840 8.005443 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910816 7.791058 1.469612 9.261215 9.159365 25 C 4.869840 4.320258 7.246768 5.536080 5.045456 26 C 9.122220 9.148240 2.509674 10.487173 10.513426 27 C 8.110647 7.571613 2.480084 9.410853 8.942282 28 C 10.317355 10.141869 3.778319 11.674594 11.519789 29 C 9.431089 8.739450 3.759510 10.714056 10.099490 30 C 10.461350 9.964245 4.270470 11.783223 11.337534 31 C 11.806497 11.181524 5.699102 13.113765 12.544875 32 H 2.737056 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774083 4.169122 5.121120 35 H 4.555605 3.838191 4.085088 5.574610 4.989623 36 H 3.359766 2.996229 5.340806 4.140534 3.838752 37 H 4.536607 4.625541 4.294864 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662452 4.779952 7.091267 4.347829 5.340084 43 H 7.571433 8.327543 2.219110 8.913143 9.580148 44 H 5.756532 4.869187 7.952469 6.317574 5.499395 45 H 9.245051 9.539788 2.743336 10.612908 10.879468 46 H 7.347854 6.611937 2.666417 8.602730 7.970690 47 H 11.248748 11.171927 4.654449 12.614971 12.548754 48 H 9.771326 8.822303 4.627364 10.999171 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812730 2.537656 9.795539 0.000000 25 C 2.088218 7.656714 5.589197 7.940998 0.000000 26 C 8.862155 3.026625 11.096591 1.402549 9.064199 27 C 7.970218 3.773517 9.753595 1.402124 7.743817 28 C 9.899369 4.409307 12.200117 2.423994 9.888184 29 C 9.106629 4.955320 10.987196 2.424555 8.688587 30 C 10.014694 5.216015 12.155832 2.801069 9.721311 31 C 11.241153 6.621021 13.425778 4.229721 10.797866 32 H 4.930324 4.212155 4.836414 5.685530 6.023366 33 H 3.204258 3.815496 6.126466 4.642681 3.869750 34 H 2.645209 4.589950 5.111003 6.037926 4.133856 35 H 6.389543 4.861605 5.729210 4.885452 6.511149 36 H 6.128661 5.779458 4.317197 6.388265 6.558665 37 H 6.990751 4.636522 5.931932 5.352013 7.578437 38 H 3.677784 5.656137 5.121141 5.612102 3.142318 39 H 4.678436 7.270162 3.372959 7.412482 4.269612 40 H 4.999990 8.506779 2.161903 9.977063 6.282068 41 H 5.756054 9.426842 2.144175 9.832053 5.514583 42 H 1.081217 6.932737 5.129921 8.201122 3.147972 43 H 7.601875 1.080651 9.814572 2.947165 8.461401 44 H 3.133818 8.477071 6.176577 8.506081 1.081398 45 H 9.018585 2.730278 11.340670 2.164135 9.447463 46 H 7.359751 4.036573 8.847544 2.145799 7.026594 47 H 10.755770 5.070228 13.190917 3.407444 10.804888 48 H 9.430146 5.897185 11.140171 3.408207 8.785212 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136966 8.072389 7.515528 8.387993 33 H 5.722994 4.950999 6.823974 6.188672 7.029330 34 H 7.064727 6.497789 8.284431 7.805244 8.616550 35 H 6.221852 4.672660 7.160936 5.858513 7.009834 36 H 7.681646 6.353262 8.739097 7.592284 8.704865 37 H 6.510054 5.542099 7.606022 6.792135 7.733712 38 H 6.935838 5.266473 7.790158 6.342420 7.536055 39 H 8.799231 7.013717 9.684899 8.089068 9.373510 40 H 11.144195 10.235120 12.380567 11.565748 12.578988 41 H 11.211400 9.484433 12.144831 10.563663 11.854743 42 H 9.182175 8.519779 10.299937 9.712252 10.545991 43 H 2.919663 4.319347 4.254877 5.319401 5.297116 44 H 9.628459 8.158866 10.340790 8.982213 10.048087 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346564 3.260658 0.000000 34 H 9.978162 2.602797 1.779958 0.000000 35 H 8.251236 3.058822 4.252121 4.736963 0.000000 36 H 9.983280 2.498964 4.712836 4.525490 1.776459 37 H 9.042134 2.476301 4.854055 4.871675 1.774444 38 H 8.703381 4.031756 2.589334 3.459932 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528861 40 H 13.936278 4.492661 6.144199 4.648946 6.446965 41 H 12.999040 5.794676 6.597300 6.122059 5.549819 42 H 11.818814 4.889795 3.589303 2.545015 6.822225 43 H 6.631452 5.145561 4.654396 5.370172 5.918749 44 H 11.027733 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837416 5.915394 7.075655 6.690391 46 H 4.597038 5.568314 4.474368 5.998647 3.809698 47 H 2.673509 8.950709 7.707132 9.120092 8.182320 48 H 2.674384 8.044789 6.687142 8.335625 6.072906 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946916 6.145431 6.049637 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346109 4.635665 43 H 6.816072 5.598821 6.649546 8.330696 9.346444 44 H 7.242016 8.324911 3.666386 4.653243 7.098189 45 H 7.995447 6.727354 7.455591 9.302916 11.180917 46 H 5.518145 4.924142 4.365741 5.997838 9.479411 47 H 9.726734 8.522568 8.816991 10.741557 13.283003 48 H 7.835581 7.201581 6.436658 8.065928 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472026 7.596056 0.000000 44 H 5.778465 4.165007 9.283884 0.000000 45 H 11.649227 9.215915 2.257407 10.094304 0.000000 46 H 8.466175 7.973173 4.789496 7.416623 4.295727 47 H 13.195575 11.109056 4.704659 11.264535 2.453955 48 H 10.508265 10.125049 6.341304 8.960097 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472745832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1450 402. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000002466 -0.000001876 2 9 0.000000366 -0.000001846 -0.000000376 3 9 -0.000000243 0.000001115 0.000000325 4 8 -0.000000267 0.000001192 0.000000516 5 7 0.000000002 -0.000000773 0.000002489 6 7 -0.000000034 -0.000000174 -0.000001300 7 7 -0.000000173 0.000000274 0.000003096 8 7 -0.000000024 -0.000000847 0.000004429 9 7 -0.000000374 0.000001943 -0.000000581 10 6 -0.000000014 0.000000030 0.000000172 11 6 0.000000120 -0.000000276 -0.000001247 12 6 0.000000152 -0.000001059 0.000001149 13 6 -0.000000103 0.000000331 0.000000182 14 6 -0.000000071 0.000000851 -0.000002232 15 6 0.000000082 -0.000000932 -0.000001290 16 6 0.000000140 -0.000000641 -0.000000017 17 6 -0.000000288 0.000001579 0.000000543 18 6 0.000000291 -0.000000988 -0.000001219 19 6 0.000000115 -0.000000392 0.000000025 20 6 -0.000000386 0.000001865 0.000000529 21 6 0.000000209 -0.000001545 0.000003290 22 6 0.000000474 -0.000002289 -0.000001530 23 6 -0.000000181 0.000000868 0.000000253 24 6 0.000000166 -0.000000342 -0.000001206 25 6 -0.000000181 0.000000211 0.000004215 26 6 0.000000347 -0.000001056 -0.000001416 27 6 -0.000000142 0.000000980 -0.000000872 28 6 0.000000132 -0.000000461 -0.000001307 29 6 -0.000000220 0.000001564 -0.000000648 30 6 -0.000000137 0.000000840 -0.000000879 31 6 -0.000000224 0.000001459 -0.000000740 32 1 0.000000282 -0.000001073 -0.000001619 33 1 0.000000164 -0.000001172 0.000001167 34 1 0.000000358 -0.000001996 0.000000808 35 1 -0.000000237 0.000001637 -0.000001954 36 1 -0.000000148 0.000001253 -0.000002205 37 1 0.000000016 0.000000568 -0.000003254 38 1 -0.000000277 0.000001233 0.000001483 39 1 -0.000000474 0.000002343 0.000000677 40 1 0.000000220 -0.000001175 -0.000000214 41 1 -0.000000576 0.000002842 0.000000755 42 1 0.000000345 -0.000002394 0.000002954 43 1 0.000000644 -0.000003036 -0.000001827 44 1 -0.000000377 0.000000977 0.000004987 45 1 0.000000454 -0.000002064 -0.000001790 46 1 -0.000000299 0.000001492 -0.000000623 47 1 0.000000239 -0.000001012 -0.000001503 48 1 -0.000000482 0.000002564 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000024 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= 1.77D-11 DEPred=-2.35D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00087 0.00217 0.00295 0.00366 0.00550 Eigenvalues --- 0.00553 0.00969 0.01240 0.01504 0.01585 Eigenvalues --- 0.01822 0.01941 0.01975 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02166 0.02176 0.02195 Eigenvalues --- 0.02199 0.02209 0.02212 0.02239 0.02249 Eigenvalues --- 0.02259 0.02272 0.02278 0.02308 0.02475 Eigenvalues --- 0.02520 0.02636 0.02892 0.03246 0.03878 Eigenvalues --- 0.04868 0.04942 0.05511 0.05614 0.05694 Eigenvalues --- 0.05794 0.05866 0.06568 0.06675 0.06811 Eigenvalues --- 0.07535 0.08175 0.08548 0.09373 0.12358 Eigenvalues --- 0.14291 0.14621 0.15794 0.15971 0.15996 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16022 Eigenvalues --- 0.16040 0.16086 0.16136 0.16900 0.17422 Eigenvalues --- 0.17720 0.18966 0.20062 0.21992 0.22341 Eigenvalues --- 0.22729 0.23105 0.23455 0.23835 0.24216 Eigenvalues --- 0.24430 0.24736 0.24953 0.24996 0.25021 Eigenvalues --- 0.25137 0.25760 0.25882 0.26591 0.27391 Eigenvalues --- 0.28607 0.28768 0.29638 0.30700 0.31245 Eigenvalues --- 0.32548 0.32763 0.33949 0.34450 0.34494 Eigenvalues --- 0.34524 0.34698 0.34819 0.35077 0.35345 Eigenvalues --- 0.35413 0.35418 0.35456 0.35510 0.35555 Eigenvalues --- 0.35611 0.35663 0.35828 0.35938 0.36032 Eigenvalues --- 0.36389 0.41354 0.42168 0.42488 0.42632 Eigenvalues --- 0.42999 0.44786 0.45131 0.45867 0.46227 Eigenvalues --- 0.46728 0.47105 0.47497 0.47709 0.47784 Eigenvalues --- 0.48858 0.49124 0.49585 0.50137 0.52694 Eigenvalues --- 0.53630 0.54389 0.56236 0.57091 0.61243 Eigenvalues --- 0.64430 0.66408 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.88473030D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.67971764D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 0.00000 0.00000 0.00000 0.00000 1.09640 D12 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D13 2.10485 0.00000 0.00000 0.00001 0.00001 2.10486 D14 -2.09320 0.00000 0.00000 0.00001 0.00001 -2.09319 D15 -0.03240 0.00000 0.00000 0.00001 0.00001 -0.03239 D16 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00000 -0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 -0.00000 -0.00000 0.04527 D20 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12302 D22 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 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1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 -0.00000 0.00000 0.00000 0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 0.00000 0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 0.00000 0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11316 0.00000 0.00000 0.00000 0.00000 3.11317 D59 1.02340 0.00000 0.00000 0.00000 0.00000 1.02341 D60 -3.11751 0.00000 0.00000 0.00000 0.00000 -3.11751 D61 1.06367 0.00000 0.00000 0.00000 0.00000 1.06367 D62 -1.02609 0.00000 0.00000 0.00000 0.00000 -1.02609 D63 1.92640 0.00000 0.00000 0.00001 0.00001 1.92641 D64 -1.24223 0.00000 0.00000 0.00001 0.00001 -1.24222 D65 -2.17898 0.00000 0.00000 0.00001 0.00001 -2.17897 D66 0.93557 0.00000 0.00000 0.00001 0.00001 0.93558 D67 -0.11185 0.00000 0.00000 0.00001 0.00001 -0.11184 D68 3.00271 0.00000 0.00000 0.00001 0.00001 3.00272 D69 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04982 -0.00000 0.00000 0.00001 0.00001 -3.04981 D90 0.09232 0.00000 0.00000 0.00001 0.00001 0.09233 D91 0.09601 0.00000 0.00000 0.00001 0.00001 0.09602 D92 -3.04504 0.00000 0.00000 0.00001 0.00001 -3.04503 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000015 0.000004 NO Predicted change in Energy=-1.421398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706925 2.571202 2 9 0 -3.564562 -1.105303 1.741176 3 9 0 -7.000143 -1.093516 -1.430066 4 8 0 -0.861771 0.275473 -1.258441 5 7 0 -2.122292 2.034146 0.721350 6 7 0 1.547170 -1.025373 0.236489 7 7 0 -1.818820 2.733218 -0.392196 8 7 0 -3.501138 3.733179 0.724240 9 7 0 8.640331 0.951444 -1.672317 10 6 0 -1.551565 -0.214007 -0.138224 11 6 0 -0.886398 -1.566810 0.263280 12 6 0 -1.423450 0.801866 1.019780 13 6 0 -3.028293 -0.454902 -0.473744 14 6 0 -0.802944 -2.518198 -0.931495 15 6 0 0.476645 -1.387769 0.874398 16 6 0 -3.962203 -0.885169 0.468913 17 6 0 -3.505777 -0.253422 -1.770219 18 6 0 2.647598 -0.971239 1.061109 19 6 0 -5.297949 -1.106794 0.179781 20 6 0 -4.837872 -0.462833 -2.111779 21 6 0 -3.127339 2.640811 1.370082 22 6 0 2.399823 -1.308868 2.368513 23 6 0 -5.713310 -0.886411 -1.124674 24 6 0 3.942189 -0.567592 0.494662 25 6 0 -2.675497 3.740228 -0.346826 26 6 0 5.121650 -0.596168 1.253083 27 6 0 4.007537 -0.140593 -0.839262 28 6 0 6.330158 -0.206278 0.701555 29 6 0 5.211336 0.250940 -1.402109 30 6 0 6.381964 0.221154 -0.632888 31 6 0 7.627017 0.623716 -1.206328 32 1 0 -1.531044 -2.011386 1.027988 33 1 0 -0.364659 1.030346 1.166954 34 1 0 -1.837356 0.404583 1.946590 35 1 0 -0.144507 -2.104974 -1.696925 36 1 0 -1.792999 -2.678378 -1.366031 37 1 0 -0.405645 -3.485395 -0.612998 38 1 0 -1.054404 1.230714 -1.320768 39 1 0 -2.797414 0.069840 -2.524667 40 1 0 -5.986399 -1.439272 0.947425 41 1 0 -5.196570 -0.303461 -3.122331 42 1 0 -3.541965 2.262180 2.294071 43 1 0 3.082639 -1.341143 3.205487 44 1 0 -2.695517 4.502736 -1.113380 45 1 0 5.102672 -0.932051 2.284615 46 1 0 3.095823 -0.119879 -1.425669 47 1 0 7.237119 -0.232990 1.296008 48 1 0 5.251773 0.581344 -2.434640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065163 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708537 3.119297 4.802156 7 N 5.923253 4.725795 6.524353 2.776119 1.349364 8 N 7.145682 4.944602 6.338853 4.780482 2.188135 9 N 9.346871 12.839063 15.775454 9.535101 11.078625 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662777 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250711 9.964928 4.387512 5.647975 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789755 6.065034 4.199614 1.341273 22 C 1.711199 6.000739 10.140756 5.128637 5.859899 23 C 7.488703 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628515 11.122761 5.182872 6.602906 25 C 7.064445 5.350642 6.575793 4.015616 2.087523 26 C 4.701110 8.714799 12.425156 6.547429 7.725023 27 C 4.970869 8.057668 11.064634 4.904995 6.688782 28 C 6.075239 9.989722 13.528781 7.469773 8.744359 29 C 6.288260 9.419980 12.285299 6.074855 7.840345 30 C 6.762082 10.311598 13.470138 7.270898 8.800186 31 C 8.186765 11.701655 14.729316 8.496088 10.037644 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271464 3.889744 7.435385 2.588338 2.072547 34 H 3.395944 2.303300 6.348265 3.352709 2.058610 35 H 4.378566 4.951430 6.934984 2.524532 5.185750 36 H 4.785600 3.907395 5.443366 3.099031 5.164637 37 H 3.825295 4.602796 7.062300 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850983 3.412645 6.090065 4.873478 2.130943 43 H 2.446807 6.810661 11.100097 6.172395 6.682426 44 H 7.999595 6.352467 7.067399 4.610143 3.128699 45 H 4.432395 8.685982 12.661084 7.041728 7.965063 46 H 4.899610 7.440477 10.142806 3.980806 6.039722 47 H 6.775535 10.845986 14.521419 8.507394 9.647213 48 H 7.111892 9.899999 12.406602 6.233171 8.151549 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686780 12.684510 0.000000 10 C 3.225041 2.970196 4.486084 10.372389 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574483 2.424895 3.605097 10.418706 1.545763 13 C 4.665269 3.410804 4.381639 11.814025 1.533405 14 C 3.019230 5.375892 7.007240 10.087749 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914406 2.574927 17 C 5.491362 3.696592 4.702694 12.206114 2.546351 18 C 1.376179 5.981971 7.749321 6.861572 4.432242 19 C 6.845838 5.213175 5.191368 14.210638 3.864400 20 C 6.826389 4.720846 5.237975 13.559324 3.841438 21 C 6.047890 2.196904 1.322916 12.271438 3.592775 22 C 2.313636 6.461959 7.933928 7.770538 4.805821 23 C 7.388278 5.367057 5.445438 14.481182 4.329588 24 C 2.452006 6.698589 8.599561 5.392198 5.541381 25 C 6.393914 1.322884 1.352374 11.729544 4.116152 26 C 3.740933 7.871586 9.663094 4.830547 6.827414 27 C 2.827274 6.511919 8.592488 4.832112 5.603611 28 C 4.874852 8.731711 10.591233 3.508915 7.926339 29 C 4.211898 7.523611 9.620528 3.510231 6.895681 30 C 5.068025 8.580283 10.576002 2.591131 7.960838 31 C 6.462643 9.712705 11.714593 1.162478 9.278416 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957505 2.728609 4.163988 9.442326 2.158854 34 H 4.052683 3.300425 3.916868 11.098534 2.193348 35 H 2.786647 5.283346 7.156329 9.301380 2.825795 36 H 4.056751 5.498581 6.956653 11.050963 2.763860 37 H 3.253740 6.380985 7.967314 10.131011 3.498647 38 H 3.779308 1.924603 4.053504 9.705126 1.932045 39 H 5.262973 3.549460 4.946785 11.503292 2.706995 40 H 7.578351 6.047560 5.742872 15.050575 4.727331 41 H 7.568412 5.299458 5.827955 13.969150 4.711577 42 H 6.398511 3.226009 2.151714 12.878610 4.001156 43 H 3.357428 7.319019 8.674759 7.741891 5.824662 44 H 7.098065 2.102355 2.148974 11.892247 4.950476 45 H 4.104280 8.276869 9.910836 5.632042 7.117907 46 H 2.445611 5.775980 7.936502 5.652445 4.823338 47 H 5.841744 9.677730 11.461570 3.490392 8.904962 48 H 4.841544 7.667817 9.824767 3.492912 7.224370 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671562 4.440612 5.902382 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570743 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562486 7.038334 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696809 8.332074 6.600560 4.727166 27 C 5.215391 5.817206 7.052326 5.366772 4.118164 28 C 7.356754 7.825347 9.435240 7.674176 5.974062 29 C 6.577241 7.084451 8.321753 6.637859 5.503194 30 C 7.538503 7.999564 9.435853 7.695201 6.303438 31 C 8.912710 9.321923 10.734791 9.000634 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385979 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611312 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869973 8.599349 6.909090 4.857624 46 H 4.561167 5.220504 6.206706 4.603969 3.709170 47 H 8.296815 8.726551 10.419211 8.650235 6.871338 48 H 7.040631 7.519325 8.571955 6.966075 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811439 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287340 6.818523 4.491426 4.968087 22 C 6.653073 7.288290 1.372841 8.005440 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791058 1.469612 9.261212 9.159367 25 C 4.869840 4.320260 7.246760 5.536081 5.045458 26 C 9.122216 9.148241 2.509674 10.487170 10.513427 27 C 8.110640 7.571611 2.480084 9.410848 8.942282 28 C 10.317351 10.141869 3.778320 11.674590 11.519791 29 C 9.431081 8.739448 3.759510 10.714051 10.099490 30 C 10.461344 9.964244 4.270470 11.783218 11.337534 31 C 11.806490 11.181523 5.699102 13.113760 12.544876 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618181 5.466189 5.743632 34 H 2.891706 4.126895 4.774073 4.169121 5.121120 35 H 4.555610 3.838197 4.085089 5.574617 4.989630 36 H 3.359772 2.996229 5.340808 4.140541 3.838754 37 H 4.536609 4.625541 4.294870 5.497352 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662459 4.779960 7.091253 4.347837 5.340093 43 H 7.571430 8.327545 2.219110 8.913140 9.580149 44 H 5.756532 4.869188 7.952463 6.317574 5.499397 45 H 9.245049 9.539790 2.743336 10.612905 10.879470 46 H 7.347846 6.611934 2.666417 8.602725 7.970689 47 H 11.248744 11.171928 4.654449 12.614968 12.548755 48 H 9.771317 8.822300 4.627364 10.999165 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035112 8.843288 0.000000 24 C 7.812710 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589199 7.940982 0.000000 26 C 8.862140 3.026626 11.096591 1.402549 9.064190 27 C 7.970186 3.773517 9.753593 1.402124 7.743785 28 C 9.899348 4.409307 12.200116 2.423994 9.888167 29 C 9.106592 4.955320 10.987194 2.424555 8.688550 30 C 10.014662 5.216016 12.155830 2.801069 9.721281 31 C 11.241118 6.621021 13.425777 4.229721 10.797833 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815498 6.126466 4.642664 3.869750 34 H 2.645209 4.589948 5.111002 6.037911 4.133856 35 H 6.389546 4.861603 5.729218 4.885456 6.511149 36 H 6.128666 5.779457 4.317203 6.388269 6.558665 37 H 6.990753 4.636521 5.931934 5.352023 7.578437 38 H 3.677785 5.656143 5.121140 5.612098 3.142318 39 H 4.678442 7.270166 3.372959 7.412484 4.269614 40 H 4.999994 8.506775 2.161903 9.977058 6.282068 41 H 5.756060 9.426844 2.144175 9.832056 5.514586 42 H 1.081217 6.932731 5.129930 8.201100 3.147972 43 H 7.601874 1.080651 9.814570 2.947165 8.461406 44 H 3.133818 8.477075 6.176577 8.506067 1.081399 45 H 9.018579 2.730279 11.340670 2.164135 9.447464 46 H 7.359713 4.036573 8.847542 2.145799 7.026554 47 H 10.755752 5.070229 13.190917 3.407444 10.804875 48 H 9.430102 5.897185 11.140169 3.408207 8.785165 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136967 8.072390 7.515529 8.387994 33 H 5.722984 4.950969 6.823959 6.188641 7.029306 34 H 7.064716 6.497766 8.284417 7.805220 8.616529 35 H 6.221852 4.672670 7.160939 5.858524 7.009841 36 H 7.681648 6.353271 8.739100 7.592293 8.704872 37 H 6.510060 5.542118 7.606031 6.792155 7.733727 38 H 6.935838 5.266458 7.790154 6.342403 7.536044 39 H 8.799234 7.013717 9.684902 8.089067 9.373511 40 H 11.144191 10.235115 12.380562 11.565743 12.578983 41 H 11.211404 9.484435 12.144835 10.563666 11.854746 42 H 9.182158 8.519746 10.299913 9.712214 10.545958 43 H 2.919664 4.319346 4.254877 5.319401 5.297116 44 H 9.628451 8.158835 10.340775 8.982175 10.048058 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346538 3.260659 0.000000 34 H 9.978140 2.602799 1.779958 0.000000 35 H 8.251243 3.058822 4.252117 4.736962 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042151 2.476300 4.854053 4.871675 1.774444 38 H 8.703368 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307731 4.524261 4.585401 3.528865 40 H 13.936272 4.492660 6.144198 4.648945 6.446972 41 H 12.999043 5.794673 6.597300 6.122058 5.549826 42 H 11.818778 4.889799 3.589301 2.545015 6.822229 43 H 6.631452 5.145561 4.654400 5.370171 5.918746 44 H 11.027699 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837416 5.915393 7.075651 6.690388 46 H 4.597039 5.568315 4.474332 5.998620 3.809714 47 H 2.673509 8.950710 7.707120 9.120080 8.182321 48 H 2.674384 8.044790 6.687106 8.335597 6.072921 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946925 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392522 7.163950 4.507653 5.346116 4.635673 43 H 6.816071 5.598819 6.649554 8.330700 9.346439 44 H 7.242014 8.324911 3.666386 4.653244 7.098188 45 H 7.995445 6.727353 7.455597 9.302921 11.180914 46 H 5.518156 4.924166 4.365718 5.997836 9.479405 47 H 9.726736 8.522575 8.816990 10.741560 13.282999 48 H 7.835593 7.201606 6.436635 8.065925 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472028 7.596051 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649230 9.215907 2.257409 10.094306 0.000000 46 H 8.466177 7.973136 4.789495 7.416584 4.295727 47 H 13.195579 11.109035 4.704660 11.264525 2.453955 48 H 10.508267 10.125006 6.341304 8.960048 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475932814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2305 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3641 226. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000524 -0.000002533 -0.000001616 2 9 0.000000353 -0.000001877 -0.000000310 3 9 -0.000000232 0.000001110 0.000000308 4 8 -0.000000234 0.000001183 0.000000537 5 7 0.000000094 -0.000000811 0.000002457 6 7 0.000000114 -0.000000229 -0.000001166 7 7 -0.000000200 0.000000301 0.000003166 8 7 -0.000000026 -0.000000866 0.000004380 9 7 -0.000000386 0.000001928 -0.000000580 10 6 -0.000000040 0.000000084 0.000000155 11 6 0.000000126 -0.000000351 -0.000001304 12 6 0.000000174 -0.000001080 0.000001127 13 6 -0.000000062 0.000000317 0.000000240 14 6 -0.000000091 0.000000875 -0.000002221 15 6 0.000000307 -0.000000791 -0.000001415 16 6 0.000000147 -0.000000605 -0.000000073 17 6 -0.000000331 0.000001585 0.000000470 18 6 0.000000258 -0.000000929 -0.000001406 19 6 0.000000034 -0.000000409 -0.000000042 20 6 -0.000000360 0.000001873 0.000000524 21 6 0.000000145 -0.000001470 0.000003217 22 6 0.000000458 -0.000002229 -0.000001735 23 6 -0.000000155 0.000000859 0.000000340 24 6 0.000000081 -0.000000368 -0.000001204 25 6 -0.000000191 0.000000233 0.000004243 26 6 0.000000173 -0.000001044 -0.000001479 27 6 -0.000000167 0.000000928 -0.000000743 28 6 0.000000114 -0.000000500 -0.000001208 29 6 -0.000000386 0.000001539 -0.000000687 30 6 -0.000000187 0.000000817 -0.000000859 31 6 -0.000000047 0.000001524 -0.000000817 32 1 0.000000274 -0.000001097 -0.000001590 33 1 0.000000190 -0.000001182 0.000001163 34 1 0.000000346 -0.000001992 0.000000837 35 1 -0.000000235 0.000001635 -0.000001953 36 1 -0.000000153 0.000001245 -0.000002205 37 1 0.000000024 0.000000564 -0.000003261 38 1 -0.000000304 0.000001226 0.000001492 39 1 -0.000000482 0.000002359 0.000000672 40 1 0.000000244 -0.000001179 -0.000000198 41 1 -0.000000569 0.000002845 0.000000761 42 1 0.000000338 -0.000002410 0.000002967 43 1 0.000000652 -0.000003048 -0.000001791 44 1 -0.000000387 0.000000974 0.000005016 45 1 0.000000471 -0.000002053 -0.000001770 46 1 -0.000000234 0.000001492 -0.000000609 47 1 0.000000278 -0.000001007 -0.000001479 48 1 -0.000000461 0.000002563 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005016 RMS 0.000001362 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 0.000000028 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -4.91D-11 DEPred=-1.42D-12 R= 3.46D+01 Trust test= 3.46D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00177 0.00302 0.00363 0.00562 Eigenvalues --- 0.00585 0.00972 0.01247 0.01508 0.01588 Eigenvalues --- 0.01822 0.01939 0.01976 0.02073 0.02082 Eigenvalues --- 0.02136 0.02146 0.02167 0.02177 0.02195 Eigenvalues --- 0.02199 0.02209 0.02211 0.02239 0.02251 Eigenvalues --- 0.02260 0.02273 0.02279 0.02310 0.02478 Eigenvalues --- 0.02520 0.02634 0.02897 0.03235 0.03887 Eigenvalues --- 0.04896 0.04959 0.05516 0.05620 0.05696 Eigenvalues --- 0.05798 0.05869 0.06524 0.06675 0.06825 Eigenvalues --- 0.07558 0.08189 0.08526 0.09375 0.12507 Eigenvalues --- 0.14629 0.14810 0.15800 0.15973 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16024 Eigenvalues --- 0.16067 0.16086 0.16142 0.16933 0.17434 Eigenvalues --- 0.17731 0.18968 0.20210 0.21992 0.22345 Eigenvalues --- 0.22766 0.23134 0.23456 0.23970 0.24253 Eigenvalues --- 0.24447 0.24738 0.24956 0.25008 0.25064 Eigenvalues --- 0.25148 0.25759 0.25875 0.26633 0.27412 Eigenvalues --- 0.28603 0.28799 0.29641 0.30750 0.31374 Eigenvalues --- 0.32575 0.32900 0.34070 0.34451 0.34498 Eigenvalues --- 0.34545 0.34694 0.34829 0.35130 0.35299 Eigenvalues --- 0.35407 0.35421 0.35468 0.35514 0.35556 Eigenvalues --- 0.35619 0.35649 0.35811 0.35959 0.36032 Eigenvalues --- 0.36450 0.41377 0.42197 0.42507 0.42766 Eigenvalues --- 0.43014 0.44890 0.45011 0.45859 0.46351 Eigenvalues --- 0.46762 0.47198 0.47587 0.47705 0.47851 Eigenvalues --- 0.48774 0.49158 0.49549 0.50198 0.52835 Eigenvalues --- 0.53641 0.54332 0.56318 0.57043 0.61242 Eigenvalues --- 0.64392 0.66546 1.26712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.48290019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93537109D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 -0.00001 -0.00001 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09640 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0.00000 -0.00001 -0.00001 -3.13684 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01183 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00001 0.00001 3.13769 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00577 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000516 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.077687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706850 2.571211 2 9 0 -3.564575 -1.105347 1.741153 3 9 0 -7.000118 -1.093541 -1.430131 4 8 0 -0.861768 0.275532 -1.258403 5 7 0 -2.122341 2.034145 0.721406 6 7 0 1.547184 -1.025361 0.236483 7 7 0 -1.818862 2.733249 -0.392118 8 7 0 -3.501229 3.733144 0.724303 9 7 0 8.640373 0.951305 -1.672371 10 6 0 -1.551569 -0.213980 -0.138205 11 6 0 -0.886387 -1.566784 0.263277 12 6 0 -1.423481 0.801871 1.019821 13 6 0 -3.028290 -0.454888 -0.473746 14 6 0 -0.802923 -2.518151 -0.931513 15 6 0 0.476655 -1.387735 0.874396 16 6 0 -3.962204 -0.885190 0.468890 17 6 0 -3.505761 -0.253386 -1.770223 18 6 0 2.647609 -0.971210 1.061106 19 6 0 -5.297943 -1.106830 0.179737 20 6 0 -4.837850 -0.462809 -2.111803 21 6 0 -3.127417 2.640771 1.370129 22 6 0 2.399826 -1.308804 2.368517 23 6 0 -5.713293 -0.886423 -1.124717 24 6 0 3.942206 -0.567592 0.494652 25 6 0 -2.675564 3.740238 -0.346745 26 6 0 5.121648 -0.596067 1.253104 27 6 0 4.007578 -0.140726 -0.839314 28 6 0 6.330163 -0.206213 0.701565 29 6 0 5.211384 0.250771 -1.402172 30 6 0 6.381994 0.221084 -0.632920 31 6 0 7.627054 0.623608 -1.206372 32 1 0 -1.531027 -2.011379 1.027979 33 1 0 -0.364696 1.030367 1.167008 34 1 0 -1.837390 0.404565 1.946619 35 1 0 -0.144498 -2.104904 -1.696941 36 1 0 -1.792977 -2.678343 -1.366045 37 1 0 -0.405603 -3.485346 -0.613034 38 1 0 -1.054414 1.230772 -1.320714 39 1 0 -2.797395 0.069903 -2.524657 40 1 0 -5.986397 -1.439335 0.947366 41 1 0 -5.196538 -0.303419 -3.122355 42 1 0 -3.542054 2.262109 2.294100 43 1 0 3.082639 -1.341069 3.205495 44 1 0 -2.695586 4.502763 -1.113281 45 1 0 5.102652 -0.931837 2.284673 46 1 0 3.095878 -0.120087 -1.425744 47 1 0 7.237110 -0.232847 1.296043 48 1 0 5.251839 0.581071 -2.434735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741827 4.675482 0.000000 4 O 4.602933 4.267239 6.291518 0.000000 5 N 5.065119 3.602268 6.180958 2.932816 0.000000 6 N 2.560107 5.329213 8.708538 3.119304 4.802202 7 N 5.923205 4.725799 6.524355 2.776122 1.349363 8 N 7.145640 4.944592 6.338825 4.780477 2.188135 9 N 9.346873 12.839109 15.775457 9.535131 11.078751 10 C 3.854531 2.894600 5.668279 1.403671 2.473617 11 C 2.831476 3.093498 6.361548 2.389612 3.834600 12 C 3.662736 2.956701 6.379164 2.404757 1.447742 13 C 5.009911 2.369910 4.134969 2.417233 2.905929 14 C 3.915675 4.094615 6.378351 2.813358 5.019602 15 C 1.747747 4.142770 7.829402 3.017725 4.299703 16 C 5.223072 1.351011 3.588678 3.734102 3.459969 17 C 6.249377 3.613731 3.609994 2.744525 3.654431 18 C 2.535797 6.250734 9.964932 4.387506 5.648006 19 C 6.529324 2.332935 2.342915 4.864033 4.499286 20 C 7.394557 4.108449 2.353275 4.133118 4.651435 21 C 5.946673 3.789745 6.065011 4.199607 1.341273 22 C 1.711199 6.000755 10.140760 5.128613 5.859888 23 C 7.488706 3.588611 1.338692 4.990522 4.983255 24 C 3.976587 7.628545 11.122763 5.182878 6.602968 25 C 7.064398 5.350640 6.575782 4.015615 2.087523 26 C 4.701110 8.714816 12.425154 6.547413 7.725031 27 C 4.970872 8.057717 11.064642 4.905042 6.688933 28 C 6.075240 9.989746 13.528780 7.469768 8.744394 29 C 6.288262 9.420031 12.285306 6.074904 7.840506 30 C 6.762084 10.311637 13.470141 7.270920 8.800290 31 C 8.186768 11.701698 14.729319 8.496115 10.037761 32 H 2.769127 2.337697 6.065945 3.302334 4.099988 33 H 3.271412 3.889748 7.435385 2.588335 2.072547 34 H 3.395909 2.303306 6.348270 3.352708 2.058610 35 H 4.378589 4.951417 6.934953 2.524533 5.185749 36 H 4.785617 3.907372 5.443347 3.099050 5.164637 37 H 3.825331 4.602792 7.062295 3.843018 5.932344 38 H 5.198581 4.597106 6.384810 0.976462 2.440519 39 H 6.457107 4.490758 4.496051 2.322140 3.853683 40 H 6.932527 2.570382 2.607623 5.836780 5.200678 41 H 8.350049 5.192312 2.596309 4.753918 5.448798 42 H 5.850950 3.412627 6.090032 4.873469 2.130943 43 H 2.446806 6.810676 11.100103 6.172368 6.682409 44 H 7.999547 6.352466 7.067391 4.610144 3.128699 45 H 4.432395 8.685985 12.661080 7.041692 7.965010 46 H 4.899613 7.440538 10.142819 3.980889 6.039932 47 H 6.775534 10.846002 14.521415 8.507377 9.647216 48 H 7.111895 9.900061 12.406612 6.233242 8.151760 6 7 8 9 10 6 N 0.000000 7 N 5.084541 0.000000 8 N 6.954698 2.253119 0.000000 9 N 7.606857 10.686907 12.684683 0.000000 10 C 3.225059 2.970199 4.486077 10.372427 0.000000 11 C 2.493216 4.448521 5.927831 10.042244 1.560042 12 C 3.574528 2.424895 3.605097 10.418800 1.545763 13 C 4.665279 3.410807 4.381622 11.814050 1.533404 14 C 3.019212 5.375898 7.007230 10.087707 2.549315 15 C 1.297798 4.884257 6.486100 8.865858 2.552793 16 C 5.516069 4.292826 4.648306 12.914436 2.574927 17 C 5.491364 3.696592 4.702670 12.206123 2.546351 18 C 1.376179 5.981993 7.749360 6.861573 4.432250 19 C 6.845847 5.213178 5.191347 14.210661 3.864400 20 C 6.826388 4.720847 5.237946 13.559326 3.841438 21 C 6.047940 2.196903 1.322915 12.271593 3.592767 22 C 2.313635 6.461937 7.933923 7.770541 4.805811 23 C 7.388281 5.367059 5.445412 14.481191 4.329588 24 C 2.452006 6.698643 8.599639 5.392199 5.541400 25 C 6.393958 1.322884 1.352374 11.729700 4.116151 26 C 3.740936 7.871581 9.663111 4.830548 6.827412 27 C 2.827270 6.512075 8.592668 4.832112 5.603663 28 C 4.874853 8.731735 10.591286 3.508916 7.926347 29 C 4.211895 7.523780 9.620730 3.510231 6.895733 30 C 5.068025 8.580385 10.576139 2.591131 7.960870 31 C 6.462643 9.712823 11.714752 1.162478 9.278452 32 H 3.327774 4.960949 6.080580 10.932830 2.142673 33 H 2.957563 2.728605 4.163993 9.442436 2.158854 34 H 4.052727 3.300425 3.916868 11.098628 2.193350 35 H 2.786634 5.283350 7.156317 9.301343 2.825792 36 H 4.056738 5.498594 6.956640 11.050926 2.763865 37 H 3.253702 6.380990 7.967306 10.130930 3.498647 38 H 3.779327 1.924606 4.053500 9.705188 1.932046 39 H 5.262971 3.549459 4.946762 11.503295 2.706995 40 H 7.578362 6.047563 5.742853 15.050600 4.727330 41 H 7.568407 5.299457 5.827924 13.969141 4.711576 42 H 6.398562 3.226009 2.151714 12.878767 4.001145 43 H 3.357428 7.318989 8.674749 7.741897 5.824649 44 H 7.098107 2.102356 2.148974 11.892409 4.950476 45 H 4.104288 8.276800 9.910781 5.632042 7.117887 46 H 2.445603 5.776208 7.936745 5.652445 4.823416 47 H 5.841746 9.677719 11.461583 3.490394 8.904959 48 H 4.841539 7.668049 9.825034 3.492912 7.224439 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069016 0.000000 15 C 1.504463 2.902764 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822139 4.485583 17 C 3.566687 3.637829 1.396221 3.624628 4.913288 18 C 3.671562 4.440641 5.902388 4.274310 2.218422 19 C 4.436256 4.400038 2.450183 4.840652 5.823010 20 C 4.740656 4.802540 2.440860 4.679546 6.165779 21 C 4.893961 2.531337 3.604554 6.108625 5.428070 22 C 3.911238 4.570734 6.186443 4.755031 2.436640 23 C 5.068376 5.084473 2.796288 5.177991 6.524049 24 C 4.936317 5.562538 7.038345 5.324929 3.581464 25 C 5.633628 3.474077 4.211844 6.558671 6.141968 26 C 6.165917 6.696818 8.332072 6.600568 4.727168 27 C 5.215385 5.817325 7.052359 5.366710 4.118161 28 C 7.356755 7.825377 9.435245 7.674172 5.974063 29 C 6.577236 7.084574 8.321787 6.637796 5.503192 30 C 7.538501 7.999644 9.435874 7.695167 6.303438 31 C 8.912708 9.322012 10.734815 9.000595 7.713839 32 H 1.094529 2.815317 2.630520 2.150944 2.107915 33 H 2.798943 1.093116 3.463061 4.145818 2.576957 34 H 2.761207 1.090013 2.831090 4.230370 3.117179 35 H 2.163892 4.179226 3.540482 1.090952 2.740791 36 H 2.170751 4.235655 2.695542 1.093017 3.440418 37 H 2.163320 4.699204 4.010182 1.093050 2.718602 38 H 3.219251 2.407959 2.730383 3.777452 3.744230 39 H 3.755432 3.871270 2.129542 3.635113 4.939400 40 H 5.147263 5.084137 3.426236 5.618045 6.463669 41 H 5.624588 5.710976 3.426277 5.385970 7.023879 42 H 5.083034 2.871312 3.912417 6.384223 5.611323 43 H 4.945782 5.447429 7.187877 5.796373 3.496763 44 H 6.481320 4.457014 5.009791 7.273819 6.979394 45 H 6.352778 6.869935 8.599335 6.909128 4.857630 46 H 4.561158 5.220671 6.206756 4.603871 3.709166 47 H 8.296818 8.726556 10.419207 8.650245 6.871339 48 H 7.040623 7.519482 8.572002 6.965989 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636848 6.811436 0.000000 19 C 1.384533 2.782557 7.995436 0.000000 20 C 2.757741 1.391041 8.146036 2.424377 0.000000 21 C 3.733833 4.287318 6.818565 4.491406 4.968062 22 C 6.653079 7.288281 1.372840 8.005448 8.554117 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910830 7.791059 1.469612 9.261226 9.159364 25 C 4.869835 4.320249 7.246789 5.536074 5.045445 26 C 9.122223 9.148231 2.509675 10.487177 10.513418 27 C 8.110675 7.571628 2.480084 9.410874 8.942291 28 C 10.317363 10.141863 3.778320 11.674600 11.519783 29 C 9.431118 8.739465 3.759510 10.714078 10.099498 30 C 10.461370 9.964250 4.270471 11.783238 11.337535 31 C 11.806519 11.181531 5.699103 13.113782 12.544877 32 H 2.737061 3.849681 4.306280 3.965776 4.815742 33 H 4.135069 4.487944 3.618218 5.466191 5.743630 34 H 2.891711 4.126897 4.774107 4.169127 5.121122 35 H 4.555590 3.838174 4.085088 5.574592 4.989603 36 H 3.359751 2.996232 5.340802 4.140518 3.838749 37 H 4.536604 4.625542 4.294849 5.497347 5.570175 38 H 4.016867 2.900670 4.922069 5.071811 4.220003 39 H 3.351164 1.084190 6.602248 3.866676 2.148880 40 H 2.152527 3.865917 8.647434 1.083412 3.410466 41 H 3.841755 2.165523 8.915039 3.399936 1.084103 42 H 3.662433 4.779933 7.091301 4.347807 5.340061 43 H 7.571436 8.327535 2.219110 8.913150 9.580143 44 H 5.756529 4.869180 7.952488 6.317570 5.499386 45 H 9.245045 9.539772 2.743338 10.612905 10.879456 46 H 7.347894 6.611965 2.666417 8.602759 7.970707 47 H 11.248750 11.171915 4.654449 12.614973 12.548743 48 H 9.771364 8.822327 4.627364 10.999199 10.148684 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035088 8.843291 0.000000 24 C 7.812786 2.537657 9.795543 0.000000 25 C 2.088218 7.656700 5.589189 7.941047 0.000000 26 C 8.862161 3.026625 11.096589 1.402549 9.064192 27 C 7.970353 3.773520 9.753607 1.402124 7.743958 28 C 9.899401 4.409307 12.200116 2.423995 9.888203 29 C 9.106775 4.955323 10.987208 2.424556 8.688743 30 C 10.014789 5.216018 12.155838 2.801070 9.721404 31 C 11.241262 6.621025 13.425786 4.229722 10.797976 32 H 4.930317 4.212156 4.836421 5.685529 6.023365 33 H 3.204261 3.815485 6.126466 4.642729 3.869750 34 H 2.645209 4.589949 5.111006 6.037965 4.133856 35 H 6.389535 4.861616 5.729190 4.885443 6.511145 36 H 6.128650 5.779463 4.317186 6.388253 6.558667 37 H 6.990745 4.636530 5.931930 5.351980 7.578436 38 H 3.677781 5.656116 5.121140 5.612119 3.142318 39 H 4.678422 7.270151 3.372959 7.412479 4.269602 40 H 4.999976 8.506788 2.161903 9.977075 6.282063 41 H 5.756035 9.426835 2.144175 9.832048 5.514571 42 H 1.081217 6.932741 5.129897 8.201181 3.147973 43 H 7.601869 1.080651 9.814573 2.947167 8.461382 44 H 3.133818 8.477054 6.176570 8.506128 1.081398 45 H 9.018534 2.730275 11.340664 2.164136 9.447396 46 H 7.359935 4.036578 8.847563 2.145799 7.026798 47 H 10.755770 5.070227 13.190912 3.407444 10.804872 48 H 9.430339 5.897190 11.140189 3.408207 8.785429 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805283 6.136959 8.072390 7.515521 8.387990 33 H 5.722995 4.951117 6.823995 6.188790 7.029403 34 H 7.064732 6.497878 8.284452 7.805335 8.616609 35 H 6.221868 4.672607 7.160942 5.858461 7.009811 36 H 7.681657 6.353218 8.739099 7.592238 8.704843 37 H 6.510062 5.542008 7.606013 6.792043 7.733659 38 H 6.935822 5.266547 7.790156 6.342496 7.536093 39 H 8.799218 7.013730 9.684889 8.089081 9.373511 40 H 11.144202 10.235142 12.380576 11.565771 12.579005 41 H 11.211389 9.484435 12.144820 10.563664 11.854737 42 H 9.182189 8.519909 10.299974 9.712393 10.546088 43 H 2.919660 4.319353 4.254877 5.319408 5.297121 44 H 9.628447 8.159010 10.340806 8.982375 10.048183 45 H 1.085005 3.403577 2.130621 3.873397 3.387962 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346643 3.260656 0.000000 34 H 9.978228 2.602795 1.779958 0.000000 35 H 8.251209 3.058823 4.252130 4.736966 0.000000 36 H 9.983254 2.498962 4.712841 4.525488 1.776459 37 H 9.042076 2.476304 4.854058 4.871678 1.774444 38 H 8.703426 4.031756 2.589331 3.459933 3.477963 39 H 10.522053 4.307742 4.524258 4.585403 3.528847 40 H 13.936297 4.492666 6.144200 4.648949 6.446947 41 H 12.999034 5.794684 6.597297 6.122060 5.549798 42 H 11.818924 4.889785 3.589308 2.545014 6.822214 43 H 6.631458 5.145562 4.654380 5.370167 5.918761 44 H 11.027847 6.955230 4.763434 5.186011 7.107037 45 H 4.580329 6.837426 5.915345 7.075622 6.690434 46 H 4.597039 5.568303 4.474537 5.998769 3.809604 47 H 2.673509 8.950713 7.707127 9.120093 8.182339 48 H 2.674385 8.044778 6.687293 8.335742 6.072829 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978531 4.812851 0.000000 39 H 3.147077 4.691990 2.415590 0.000000 40 H 4.946896 6.145426 6.049637 4.949997 0.000000 41 H 4.506563 6.274903 4.770413 2.500500 4.298466 42 H 6.392496 7.163937 4.507648 5.346092 4.635644 43 H 6.816077 5.598832 6.649522 8.330683 9.346454 44 H 7.242021 8.324911 3.666388 4.653235 7.098185 45 H 7.995481 6.727405 7.455545 9.302896 11.180919 46 H 5.518074 4.924006 4.365865 5.997864 9.479440 47 H 9.726748 8.522581 8.816970 10.741540 13.283008 48 H 7.835516 7.201457 6.436768 8.065950 11.908761 41 42 43 44 45 41 H 0.000000 42 H 6.217495 0.000000 43 H 10.472019 7.596058 0.000000 44 H 5.778454 4.165007 9.283861 0.000000 45 H 11.649213 9.215874 2.257396 10.094230 0.000000 46 H 8.466183 7.973346 4.789504 7.416834 4.295727 47 H 13.195561 11.109064 4.704656 11.264514 2.453953 48 H 10.508269 10.125233 6.341313 8.960328 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758303 0.0625709 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5463366780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000003 -0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000411 -0.000002426 -0.000002078 2 9 0.000000407 -0.000001808 -0.000000434 3 9 -0.000000184 0.000001123 0.000000393 4 8 -0.000000173 0.000001082 0.000000375 5 7 -0.000000301 -0.000000833 0.000002618 6 7 0.000000377 0.000000040 -0.000001344 7 7 0.000000252 0.000000316 0.000002772 8 7 0.000000131 -0.000000902 0.000004512 9 7 -0.000000218 0.000002008 -0.000000623 10 6 0.000000123 -0.000000014 0.000000209 11 6 -0.000000024 -0.000000186 -0.000001198 12 6 0.000000166 -0.000000942 0.000001120 13 6 -0.000000194 0.000000380 -0.000000140 14 6 -0.000000022 0.000000688 -0.000002368 15 6 0.000000070 -0.000001120 -0.000000929 16 6 -0.000000134 -0.000000793 0.000000182 17 6 -0.000000239 0.000001588 0.000000629 18 6 -0.000000148 -0.000001066 -0.000001475 19 6 0.000000403 -0.000000351 0.000000245 20 6 -0.000000538 0.000001809 0.000000622 21 6 0.000000224 -0.000001499 0.000003364 22 6 0.000000729 -0.000002270 -0.000001394 23 6 -0.000000231 0.000000925 -0.000000083 24 6 0.000000283 -0.000000295 -0.000001188 25 6 -0.000000521 0.000000146 0.000004410 26 6 0.000000404 -0.000001084 -0.000001381 27 6 -0.000000192 0.000001022 -0.000000981 28 6 0.000000157 -0.000000481 -0.000001227 29 6 -0.000000164 0.000001566 -0.000000562 30 6 -0.000000006 0.000000917 -0.000001017 31 6 -0.000000643 0.000001303 -0.000000602 32 1 0.000000268 -0.000001016 -0.000001621 33 1 0.000000155 -0.000001158 0.000001200 34 1 0.000000323 -0.000002051 0.000000775 35 1 -0.000000242 0.000001674 -0.000001916 36 1 -0.000000137 0.000001298 -0.000002182 37 1 -0.000000035 0.000000597 -0.000003204 38 1 -0.000000291 0.000001316 0.000001528 39 1 -0.000000432 0.000002314 0.000000732 40 1 0.000000163 -0.000001185 -0.000000253 41 1 -0.000000597 0.000002835 0.000000740 42 1 0.000000322 -0.000002334 0.000002908 43 1 0.000000671 -0.000003037 -0.000001843 44 1 -0.000000307 0.000000915 0.000004945 45 1 0.000000437 -0.000002074 -0.000001831 46 1 -0.000000255 0.000001496 -0.000000567 47 1 0.000000246 -0.000001010 -0.000001528 48 1 -0.000000495 0.000002575 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000072 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 3.73D-11 DEPred=-2.08D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00084 0.00222 0.00300 0.00365 0.00557 Eigenvalues --- 0.00565 0.00967 0.01237 0.01504 0.01588 Eigenvalues --- 0.01823 0.01942 0.01980 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02167 0.02176 0.02195 Eigenvalues --- 0.02200 0.02209 0.02212 0.02239 0.02249 Eigenvalues --- 0.02260 0.02272 0.02278 0.02309 0.02477 Eigenvalues --- 0.02519 0.02637 0.02894 0.03248 0.03875 Eigenvalues --- 0.04865 0.04951 0.05513 0.05617 0.05695 Eigenvalues --- 0.05791 0.05872 0.06502 0.06657 0.06810 Eigenvalues --- 0.07506 0.08130 0.08292 0.09378 0.12406 Eigenvalues --- 0.14461 0.14685 0.15815 0.15971 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16023 Eigenvalues --- 0.16050 0.16091 0.16133 0.16900 0.17408 Eigenvalues --- 0.17708 0.18986 0.20112 0.21999 0.22340 Eigenvalues --- 0.22750 0.23136 0.23451 0.23901 0.24230 Eigenvalues --- 0.24444 0.24744 0.24959 0.25007 0.25047 Eigenvalues --- 0.25142 0.25755 0.25843 0.26643 0.27398 Eigenvalues --- 0.28594 0.28760 0.29641 0.30612 0.31356 Eigenvalues --- 0.32588 0.32892 0.34031 0.34447 0.34491 Eigenvalues --- 0.34539 0.34693 0.34834 0.35121 0.35250 Eigenvalues --- 0.35400 0.35419 0.35458 0.35511 0.35556 Eigenvalues --- 0.35614 0.35645 0.35815 0.35944 0.36027 Eigenvalues --- 0.36440 0.41327 0.42176 0.42481 0.42685 Eigenvalues --- 0.43003 0.44875 0.45061 0.45856 0.46299 Eigenvalues --- 0.46757 0.47194 0.47551 0.47708 0.47798 Eigenvalues --- 0.48755 0.49131 0.49488 0.50144 0.52835 Eigenvalues --- 0.53634 0.54304 0.56248 0.57050 0.61176 Eigenvalues --- 0.64373 0.66538 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.28396015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36523 0.63477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.448127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706897 2.571205 2 9 0 -3.564567 -1.105321 1.741167 3 9 0 -7.000134 -1.093526 -1.430090 4 8 0 -0.861770 0.275495 -1.258427 5 7 0 -2.122311 2.034146 0.721371 6 7 0 1.547175 -1.025368 0.236487 7 7 0 -1.818835 2.733230 -0.392167 8 7 0 -3.501171 3.733167 0.724264 9 7 0 8.640347 0.951392 -1.672337 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566800 0.263279 12 6 0 -1.423462 0.801868 1.019795 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802937 -2.518180 -0.931501 15 6 0 0.476649 -1.387756 0.874397 16 6 0 -3.962204 -0.885178 0.468904 17 6 0 -3.505771 -0.253408 -1.770220 18 6 0 2.647602 -0.971227 1.061108 19 6 0 -5.297947 -1.106808 0.179764 20 6 0 -4.837864 -0.462825 -2.111788 21 6 0 -3.127368 2.640797 1.370100 22 6 0 2.399824 -1.308845 2.368514 23 6 0 -5.713304 -0.886416 -1.124690 24 6 0 3.942196 -0.567592 0.494658 25 6 0 -2.675521 3.740232 -0.346796 26 6 0 5.121649 -0.596131 1.253090 27 6 0 4.007552 -0.140641 -0.839281 28 6 0 6.330161 -0.206254 0.701558 29 6 0 5.211354 0.250878 -1.402132 30 6 0 6.381975 0.221128 -0.632900 31 6 0 7.627031 0.623675 -1.206344 32 1 0 -1.531038 -2.011382 1.027985 33 1 0 -0.364673 1.030354 1.166975 34 1 0 -1.837370 0.404576 1.946600 35 1 0 -0.144503 -2.104949 -1.696930 36 1 0 -1.792991 -2.678364 -1.366036 37 1 0 -0.405630 -3.485377 -0.613010 38 1 0 -1.054408 1.230736 -1.320748 39 1 0 -2.797407 0.069864 -2.524663 40 1 0 -5.986398 -1.439297 0.947402 41 1 0 -5.196558 -0.303446 -3.122340 42 1 0 -3.541998 2.262155 2.294082 43 1 0 3.082640 -1.341117 3.205490 44 1 0 -2.695542 4.502746 -1.113343 45 1 0 5.102664 -0.931972 2.284636 46 1 0 3.095843 -0.119955 -1.425697 47 1 0 7.237116 -0.232938 1.296020 48 1 0 5.251798 0.581243 -2.434675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602953 4.267239 6.291518 0.000000 5 N 5.065148 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708537 3.119299 4.802173 7 N 5.923236 4.725798 6.524354 2.776120 1.349364 8 N 7.145668 4.944601 6.338844 4.780481 2.188135 9 N 9.346871 12.839081 15.775456 9.535113 11.078673 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915660 4.094622 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250720 9.964930 4.387510 5.647987 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946699 3.789753 6.065027 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128628 5.859896 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628526 11.122762 5.182874 6.602929 25 C 7.064428 5.350643 6.575790 4.015616 2.087523 26 C 4.701109 8.714806 12.425155 6.547423 7.725027 27 C 4.970870 8.057686 11.064637 4.905013 6.688838 28 C 6.075239 9.989731 13.528781 7.469771 8.744373 29 C 6.288261 9.419999 12.285301 6.074873 7.840405 30 C 6.762082 10.311612 13.470140 7.270906 8.800225 31 C 8.186766 11.701671 14.729317 8.496098 10.037688 32 H 2.769124 2.337695 6.065938 3.302334 4.099990 33 H 3.271445 3.889746 7.435385 2.588337 2.072547 34 H 3.395933 2.303302 6.348266 3.352709 2.058610 35 H 4.378573 4.951424 6.934973 2.524533 5.185750 36 H 4.785606 3.907385 5.443359 3.099038 5.164636 37 H 3.825308 4.602792 7.062298 3.843018 5.932344 38 H 5.198606 4.597106 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322140 3.853686 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850972 3.412641 6.090054 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172386 6.682421 44 H 7.999578 6.352468 7.067398 4.610144 3.128699 45 H 4.432395 8.685983 12.661083 7.041715 7.965044 46 H 4.899611 7.440499 10.142811 3.980837 6.039800 47 H 6.775534 10.845993 14.521418 8.507388 9.647215 48 H 7.111893 9.900022 12.406606 6.233197 8.151627 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686827 12.684574 0.000000 10 C 3.225047 2.970197 4.486082 10.372404 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574500 2.424895 3.605097 10.418742 1.545763 13 C 4.665273 3.410806 4.381634 11.814034 1.533405 14 C 3.019224 5.375895 7.007237 10.087734 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648319 12.914418 2.574927 17 C 5.491363 3.696592 4.702686 12.206118 2.546351 18 C 1.376179 5.981979 7.749335 6.861573 4.432245 19 C 6.845841 5.213177 5.191362 14.210647 3.864400 20 C 6.826389 4.720847 5.237965 13.559325 3.841438 21 C 6.047908 2.196903 1.322915 12.271496 3.592773 22 C 2.313636 6.461952 7.933926 7.770539 4.805818 23 C 7.388279 5.367058 5.445430 14.481186 4.329588 24 C 2.452006 6.698609 8.599590 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729602 4.116152 26 C 3.740934 7.871584 9.663100 4.830547 6.827414 27 C 2.827273 6.511977 8.592554 4.832112 5.603631 28 C 4.874852 8.731720 10.591253 3.508915 7.926343 29 C 4.211897 7.523673 9.620602 3.510231 6.895701 30 C 5.068025 8.580321 10.576053 2.591131 7.960850 31 C 6.462643 9.712749 11.714652 1.162478 9.278429 32 H 3.327776 4.960948 6.080585 10.932833 2.142672 33 H 2.957527 2.728607 4.163990 9.442368 2.158854 34 H 4.052700 3.300425 3.916868 11.098570 2.193349 35 H 2.786642 5.283348 7.156326 9.301366 2.825794 36 H 4.056746 5.498585 6.956649 11.050949 2.763862 37 H 3.253728 6.380987 7.967312 10.130982 3.498647 38 H 3.779315 1.924604 4.053503 9.705149 1.932045 39 H 5.262973 3.549460 4.946777 11.503294 2.706995 40 H 7.578355 6.047562 5.742868 15.050585 4.727331 41 H 7.568411 5.299458 5.827945 13.969147 4.711577 42 H 6.398530 3.226009 2.151714 12.878669 4.001153 43 H 3.357428 7.319009 8.674756 7.741892 5.824658 44 H 7.098080 2.102355 2.148974 11.892307 4.950476 45 H 4.104283 8.276844 9.910816 5.632042 7.117900 46 H 2.445608 5.776064 7.936591 5.652445 4.823367 47 H 5.841745 9.677726 11.461575 3.490393 8.904962 48 H 4.841542 7.667903 9.824865 3.492912 7.224396 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570741 6.186446 4.755026 2.436640 23 C 5.068376 5.084473 2.796288 5.178000 6.524048 24 C 4.936318 5.562506 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696813 8.332074 6.600563 4.727167 27 C 5.215389 5.817251 7.052339 5.366749 4.118163 28 C 7.356754 7.825359 9.435242 7.674175 5.974062 29 C 6.577240 7.084498 8.321766 6.637836 5.503194 30 C 7.538502 7.999595 9.435861 7.695189 6.303438 31 C 8.912709 9.321957 10.734800 9.000619 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618055 6.463665 41 H 5.624589 5.710977 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912433 6.384234 5.611317 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273819 6.979392 45 H 6.352772 6.869960 8.599344 6.909104 4.857626 46 H 4.561164 5.220566 6.206725 4.603933 3.709168 47 H 8.296816 8.726554 10.419210 8.650239 6.871338 48 H 7.040628 7.519384 8.571973 6.966044 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733845 4.287333 6.818539 4.491420 4.968079 22 C 6.653075 7.288287 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791059 1.469612 9.261217 9.159366 25 C 4.869840 4.320257 7.246771 5.536080 5.045454 26 C 9.122219 9.148238 2.509674 10.487173 10.513424 27 C 8.110653 7.571618 2.480084 9.410858 8.942286 28 C 10.317356 10.141867 3.778320 11.674594 11.519788 29 C 9.431095 8.739455 3.759510 10.714061 10.099494 30 C 10.461354 9.964247 4.270470 11.783226 11.337535 31 C 11.806501 11.181526 5.699103 13.113768 12.544877 32 H 2.737056 3.849675 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618195 5.466190 5.743632 34 H 2.891707 4.126895 4.774087 4.169122 5.121120 35 H 4.555603 3.838190 4.085088 5.574607 4.989621 36 H 3.359763 2.996230 5.340806 4.140532 3.838752 37 H 4.536606 4.625542 4.294863 5.497348 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662451 4.779950 7.091272 4.347828 5.340082 43 H 7.571433 8.327542 2.219110 8.913144 9.580147 44 H 5.756533 4.869186 7.952472 6.317574 5.499394 45 H 9.245047 9.539784 2.743337 10.612905 10.879465 46 H 7.347864 6.611946 2.666417 8.602738 7.970696 47 H 11.248747 11.171924 4.654449 12.614970 12.548751 48 H 9.771335 8.822310 4.627364 10.999178 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035104 8.843290 0.000000 24 C 7.812738 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589197 7.941005 0.000000 26 C 8.862148 3.026625 11.096590 1.402549 9.064191 27 C 7.970248 3.773518 9.753598 1.402124 7.743849 28 C 9.899368 4.409307 12.200116 2.423994 9.888180 29 C 9.106660 4.955321 10.987200 2.424555 8.688621 30 C 10.014710 5.216016 12.155833 2.801069 9.721327 31 C 11.241172 6.621022 13.425780 4.229721 10.797886 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204258 3.815494 6.126466 4.642689 3.869750 34 H 2.645209 4.589950 5.111003 6.037932 4.133856 35 H 6.389543 4.861607 5.729208 4.885451 6.511149 36 H 6.128660 5.779459 4.317196 6.388263 6.558665 37 H 6.990750 4.636524 5.931932 5.352008 7.578437 38 H 3.677784 5.656133 5.121141 5.612105 3.142318 39 H 4.678435 7.270161 3.372959 7.412482 4.269610 40 H 4.999989 8.506780 2.161903 9.977065 6.282068 41 H 5.756051 9.426841 2.144175 9.832053 5.514581 42 H 1.081217 6.932737 5.129919 8.201131 3.147972 43 H 7.601874 1.080651 9.814572 2.947166 8.461398 44 H 3.133818 8.477068 6.176576 8.506089 1.081399 45 H 9.018563 2.730277 11.340668 2.164136 9.447439 46 H 7.359795 4.036575 8.847550 2.145799 7.026644 47 H 10.755760 5.070228 13.190915 3.407444 10.804874 48 H 9.430190 5.897187 11.140177 3.408207 8.785262 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515526 8.387992 33 H 5.722989 4.951025 6.823973 6.188697 7.029343 34 H 7.064724 6.497808 8.284431 7.805264 8.616560 35 H 6.221857 4.672647 7.160939 5.858500 7.009829 36 H 7.681651 6.353252 8.739099 7.592273 8.704861 37 H 6.510061 5.542079 7.606025 6.792115 7.733703 38 H 6.935832 5.266491 7.790155 6.342438 7.536062 39 H 8.799229 7.013722 9.684897 8.089073 9.373511 40 H 11.144195 10.235125 12.380567 11.565753 12.578991 41 H 11.211399 9.484436 12.144830 10.563666 11.854743 42 H 9.182170 8.519807 10.299937 9.712281 10.546007 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628449 8.158899 10.340786 8.982248 10.048104 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346578 3.260657 0.000000 34 H 9.978174 2.602797 1.779958 0.000000 35 H 8.251230 3.058823 4.252123 4.736964 0.000000 36 H 9.983275 2.498964 4.712836 4.525489 1.776459 37 H 9.042124 2.476301 4.854055 4.871676 1.774444 38 H 8.703390 4.031756 2.589334 3.459933 3.477964 39 H 10.522052 4.307736 4.524260 4.585401 3.528860 40 H 13.936281 4.492662 6.144199 4.648946 6.446962 41 H 12.999040 5.794678 6.597299 6.122058 5.549818 42 H 11.818833 4.889794 3.589303 2.545015 6.822224 43 H 6.631454 5.145561 4.654394 5.370171 5.918750 44 H 11.027754 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837419 5.915376 7.075642 6.690404 46 H 4.597039 5.568310 4.474408 5.998676 3.809673 47 H 2.673509 8.950711 7.707124 9.120086 8.182327 48 H 2.674384 8.044786 6.687176 8.335651 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691988 2.415592 0.000000 40 H 4.946913 6.145429 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392513 7.163946 4.507652 5.346107 4.635664 43 H 6.816073 5.598823 6.649542 8.330694 9.346445 44 H 7.242016 8.324911 3.666387 4.653241 7.098189 45 H 7.995458 6.727373 7.455578 9.302912 11.180916 46 H 5.518126 4.924108 4.365772 5.997846 9.479418 47 H 9.726740 8.522578 8.816983 10.741553 13.283003 48 H 7.835565 7.201552 6.436684 8.065935 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472025 7.596055 0.000000 44 H 5.778463 4.165007 9.283880 0.000000 45 H 11.649224 9.215895 2.257403 10.094278 0.000000 46 H 8.466180 7.973214 4.789498 7.416675 4.295727 47 H 13.195573 11.109047 4.704658 11.264521 2.453955 48 H 10.508268 10.125090 6.341307 8.960151 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470421650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2528 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000633 -0.000002440 -0.000001906 2 9 0.000000394 -0.000001868 -0.000000273 3 9 -0.000000187 0.000001120 0.000000338 4 8 -0.000000266 0.000001178 0.000000506 5 7 -0.000000015 -0.000000764 0.000002491 6 7 -0.000000005 -0.000000182 -0.000001394 7 7 -0.000000133 0.000000335 0.000003073 8 7 -0.000000081 -0.000000879 0.000004481 9 7 -0.000000443 0.000001898 -0.000000556 10 6 0.000000006 0.000000042 0.000000205 11 6 0.000000135 -0.000000274 -0.000001286 12 6 0.000000180 -0.000001100 0.000001158 13 6 -0.000000048 0.000000347 0.000000171 14 6 -0.000000062 0.000000861 -0.000002241 15 6 0.000000027 -0.000000950 -0.000001181 16 6 0.000000063 -0.000000632 -0.000000112 17 6 -0.000000310 0.000001586 0.000000521 18 6 0.000000361 -0.000000982 -0.000001170 19 6 0.000000088 -0.000000402 0.000000003 20 6 -0.000000400 0.000001857 0.000000552 21 6 0.000000175 -0.000001519 0.000003292 22 6 0.000000428 -0.000002282 -0.000001528 23 6 -0.000000212 0.000000858 0.000000259 24 6 0.000000175 -0.000000333 -0.000001211 25 6 -0.000000126 0.000000159 0.000004189 26 6 0.000000269 -0.000001045 -0.000001421 27 6 -0.000000182 0.000000943 -0.000000825 28 6 0.000000114 -0.000000494 -0.000001144 29 6 -0.000000349 0.000001541 -0.000000741 30 6 -0.000000252 0.000000801 -0.000000823 31 6 0.000000106 0.000001579 -0.000000887 32 1 0.000000280 -0.000001079 -0.000001609 33 1 0.000000155 -0.000001171 0.000001165 34 1 0.000000360 -0.000001988 0.000000797 35 1 -0.000000245 0.000001631 -0.000001944 36 1 -0.000000147 0.000001251 -0.000002204 37 1 0.000000015 0.000000565 -0.000003251 38 1 -0.000000279 0.000001245 0.000001486 39 1 -0.000000473 0.000002351 0.000000678 40 1 0.000000230 -0.000001179 -0.000000220 41 1 -0.000000573 0.000002845 0.000000754 42 1 0.000000342 -0.000002393 0.000002938 43 1 0.000000645 -0.000003033 -0.000001839 44 1 -0.000000380 0.000000988 0.000004982 45 1 0.000000455 -0.000002039 -0.000001791 46 1 -0.000000289 0.000001479 -0.000000632 47 1 0.000000275 -0.000000987 -0.000001501 48 1 -0.000000454 0.000002556 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001362 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 0.000000045 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= -6.82D-12 DEPred=-3.45D-11 R= 1.98D-01 Trust test= 1.98D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00185 0.00322 0.00365 0.00568 Eigenvalues --- 0.00594 0.00968 0.01246 0.01514 0.01590 Eigenvalues --- 0.01823 0.01942 0.01981 0.02073 0.02081 Eigenvalues --- 0.02137 0.02146 0.02169 0.02178 0.02196 Eigenvalues --- 0.02200 0.02209 0.02211 0.02240 0.02253 Eigenvalues --- 0.02260 0.02275 0.02281 0.02311 0.02480 Eigenvalues --- 0.02520 0.02638 0.02897 0.03234 0.03887 Eigenvalues --- 0.04904 0.04969 0.05520 0.05623 0.05699 Eigenvalues --- 0.05802 0.05874 0.06482 0.06671 0.06822 Eigenvalues --- 0.07552 0.08169 0.08291 0.09379 0.12543 Eigenvalues --- 0.14682 0.15018 0.15818 0.15972 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16080 0.16095 0.16154 0.16952 0.17371 Eigenvalues --- 0.17808 0.18986 0.20223 0.21994 0.22369 Eigenvalues --- 0.22775 0.23237 0.23483 0.23982 0.24287 Eigenvalues --- 0.24502 0.24738 0.24964 0.25014 0.25146 Eigenvalues --- 0.25160 0.25772 0.25834 0.26665 0.27429 Eigenvalues --- 0.28589 0.28932 0.29651 0.30746 0.31433 Eigenvalues --- 0.32622 0.32944 0.34341 0.34457 0.34498 Eigenvalues --- 0.34586 0.34769 0.34871 0.35145 0.35375 Eigenvalues --- 0.35408 0.35424 0.35465 0.35519 0.35555 Eigenvalues --- 0.35627 0.35642 0.35915 0.35970 0.36030 Eigenvalues --- 0.36688 0.41375 0.42172 0.42505 0.42883 Eigenvalues --- 0.43077 0.44821 0.45278 0.45853 0.46472 Eigenvalues --- 0.46780 0.47340 0.47654 0.47709 0.48006 Eigenvalues --- 0.48778 0.49140 0.49426 0.50300 0.52879 Eigenvalues --- 0.53740 0.54520 0.56359 0.57068 0.61288 Eigenvalues --- 0.64482 0.66677 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.31073479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53584 0.46416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 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-0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.668327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706892 2.571203 2 9 0 -3.564567 -1.105330 1.741162 3 9 0 -7.000132 -1.093525 -1.430098 4 8 0 -0.861770 0.275505 -1.258422 5 7 0 -2.122317 2.034144 0.721382 6 7 0 1.547177 -1.025367 0.236484 7 7 0 -1.818841 2.733234 -0.392152 8 7 0 -3.501182 3.733161 0.724281 9 7 0 8.640354 0.951371 -1.672344 10 6 0 -1.551567 -0.213993 -0.138216 11 6 0 -0.886393 -1.566797 0.263275 12 6 0 -1.423466 0.801866 1.019801 13 6 0 -3.028292 -0.454894 -0.473746 14 6 0 -0.802934 -2.518172 -0.931509 15 6 0 0.476650 -1.387753 0.874394 16 6 0 -3.962204 -0.885181 0.468900 17 6 0 -3.505770 -0.253400 -1.770221 18 6 0 2.647603 -0.971225 1.061106 19 6 0 -5.297946 -1.106813 0.179758 20 6 0 -4.837863 -0.462816 -2.111791 21 6 0 -3.127376 2.640789 1.370112 22 6 0 2.399824 -1.308840 2.368513 23 6 0 -5.713302 -0.886415 -1.124695 24 6 0 3.942198 -0.567592 0.494656 25 6 0 -2.675530 3.740234 -0.346778 26 6 0 5.121645 -0.596095 1.253100 27 6 0 4.007562 -0.140681 -0.839295 28 6 0 6.330157 -0.206224 0.701567 29 6 0 5.211365 0.250832 -1.402148 30 6 0 6.381980 0.221117 -0.632904 31 6 0 7.627037 0.623659 -1.206350 32 1 0 -1.531036 -2.011384 1.027979 33 1 0 -0.364677 1.030354 1.166983 34 1 0 -1.837373 0.404570 1.946605 35 1 0 -0.144501 -2.104936 -1.696937 36 1 0 -1.792987 -2.678356 -1.366045 37 1 0 -0.405625 -3.485370 -0.613023 38 1 0 -1.054410 1.230746 -1.320739 39 1 0 -2.797406 0.069877 -2.524662 40 1 0 -5.986397 -1.439306 0.947394 41 1 0 -5.196556 -0.303433 -3.122342 42 1 0 -3.542007 2.262142 2.294092 43 1 0 3.082638 -1.341113 3.205489 44 1 0 -2.695552 4.502752 -1.113321 45 1 0 5.102654 -0.931901 2.284657 46 1 0 3.095858 -0.120022 -1.425719 47 1 0 7.237108 -0.232879 1.296038 48 1 0 5.251814 0.581166 -2.434701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602949 4.267239 6.291518 0.000000 5 N 5.065140 3.602268 6.180959 2.932817 0.000000 6 N 2.560107 5.329201 8.708538 3.119301 4.802179 7 N 5.923228 4.725797 6.524353 2.776120 1.349364 8 N 7.145660 4.944599 6.338841 4.780480 2.188135 9 N 9.346872 12.839086 15.775457 9.535118 11.078691 10 C 3.854542 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662756 2.956700 6.379163 2.404758 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905931 14 C 3.915664 4.094621 6.378360 2.813355 5.019602 15 C 1.747746 4.142763 7.829400 3.017731 4.299700 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249382 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250721 9.964930 4.387510 5.647990 19 C 6.529319 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353275 4.133119 4.651437 21 C 5.946691 3.789752 6.065024 4.199611 1.341273 22 C 1.711199 6.000745 10.140758 5.128625 5.859892 23 C 7.488704 3.588611 1.338691 4.990522 4.983256 24 C 3.976587 7.628529 11.122763 5.182876 6.602936 25 C 7.064421 5.350642 6.575788 4.015616 2.087523 26 C 4.701110 8.714804 12.425154 6.547418 7.725015 27 C 4.970871 8.057695 11.064641 4.905025 6.688871 28 C 6.075240 9.989731 13.528780 7.469768 8.744367 29 C 6.288262 9.420008 12.285305 6.074885 7.840438 30 C 6.762083 10.311617 13.470141 7.270910 8.800239 31 C 8.186767 11.701677 14.729319 8.496103 10.037705 32 H 2.769125 2.337694 6.065939 3.302334 4.099989 33 H 3.271437 3.889746 7.435385 2.588337 2.072547 34 H 3.395926 2.303302 6.348266 3.352709 2.058610 35 H 4.378576 4.951423 6.934971 2.524534 5.185750 36 H 4.785609 3.907383 5.443358 3.099039 5.164636 37 H 3.825313 4.602792 7.062298 3.843018 5.932344 38 H 5.198600 4.597106 6.384810 0.976462 2.440519 39 H 6.457114 4.490757 4.496051 2.322140 3.853685 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350051 5.192312 2.596309 4.753918 5.448801 42 H 5.850965 3.412639 6.090051 4.873474 2.130943 43 H 2.446806 6.810667 11.100099 6.172383 6.682417 44 H 7.999570 6.352467 7.067395 4.610144 3.128699 45 H 4.432396 8.685977 12.661080 7.041704 7.965015 46 H 4.899612 7.440513 10.142817 3.980860 6.039853 47 H 6.775535 10.845989 14.521415 8.507381 9.647199 48 H 7.111894 9.900035 12.406611 6.233215 8.151675 6 7 8 9 10 6 N 0.000000 7 N 5.084520 0.000000 8 N 6.954672 2.253119 0.000000 9 N 7.606857 10.686847 12.684599 0.000000 10 C 3.225050 2.970197 4.486081 10.372410 0.000000 11 C 2.493216 4.448518 5.927833 10.042245 1.560042 12 C 3.574505 2.424895 3.605097 10.418755 1.545763 13 C 4.665274 3.410805 4.381632 11.814039 1.533404 14 C 3.019221 5.375895 7.007236 10.087727 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516063 4.292825 4.648317 12.914422 2.574927 17 C 5.491364 3.696591 4.702683 12.206121 2.546351 18 C 1.376179 5.981981 7.749339 6.861573 4.432246 19 C 6.845843 5.213176 5.191359 14.210651 3.864400 20 C 6.826389 4.720846 5.237962 13.559327 3.841438 21 C 6.047914 2.196904 1.322915 12.271518 3.592772 22 C 2.313635 6.461948 7.933923 7.770540 4.805816 23 C 7.388280 5.367057 5.445427 14.481188 4.329588 24 C 2.452006 6.698616 8.599599 5.392199 5.541391 25 C 6.393935 1.322884 1.352374 11.729626 4.116152 26 C 3.740936 7.871572 9.663087 4.830547 6.827410 27 C 2.827271 6.512012 8.592593 4.832112 5.603642 28 C 4.874853 8.731713 10.591246 3.508915 7.926341 29 C 4.211896 7.523710 9.620643 3.510231 6.895712 30 C 5.068025 8.580336 10.576071 2.591131 7.960855 31 C 6.462643 9.712767 11.714674 1.162478 9.278435 32 H 3.327775 4.960948 6.080584 10.932832 2.142672 33 H 2.957533 2.728607 4.163990 9.442383 2.158854 34 H 4.052704 3.300425 3.916868 11.098583 2.193349 35 H 2.786640 5.283349 7.156325 9.301359 2.825794 36 H 4.056744 5.498586 6.956648 11.050943 2.763862 37 H 3.253723 6.380987 7.967311 10.130970 3.498647 38 H 3.779318 1.924604 4.053503 9.705159 1.932045 39 H 5.262973 3.549459 4.946774 11.503296 2.706995 40 H 7.578356 6.047561 5.742865 15.050588 4.727331 41 H 7.568411 5.299457 5.827941 13.969148 4.711577 42 H 6.398536 3.226009 2.151714 12.878689 4.001152 43 H 3.357428 7.319005 8.674753 7.741895 5.824656 44 H 7.098086 2.102355 2.148974 11.892332 4.950476 45 H 4.104286 8.276813 9.910781 5.632041 7.117891 46 H 2.445605 5.776124 7.936653 5.652445 4.823387 47 H 5.841746 9.677708 11.461555 3.490393 8.904956 48 H 4.841540 7.667958 9.824926 3.492912 7.224412 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822145 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913290 18 C 3.671562 4.440626 5.902385 4.274315 2.218422 19 C 4.436255 4.400037 2.450182 4.840660 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604565 6.108632 5.428066 22 C 3.911239 4.570738 6.186445 4.755027 2.436641 23 C 5.068376 5.084472 2.796288 5.177999 6.524048 24 C 4.936318 5.562511 7.038340 5.324940 3.581464 25 C 5.633628 3.474077 4.211848 6.558672 6.141967 26 C 6.165917 6.696805 8.332071 6.600570 4.727168 27 C 5.215387 5.817276 7.052347 5.366734 4.118162 28 C 7.356756 7.825355 9.435241 7.674179 5.974063 29 C 6.577238 7.084522 8.321774 6.637821 5.503193 30 C 7.538502 7.999605 9.435864 7.695184 6.303438 31 C 8.912709 9.321969 10.734804 9.000614 7.713839 32 H 1.094529 2.815318 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761205 1.090013 2.831089 4.230369 3.117172 35 H 2.163891 4.179225 3.540492 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777450 3.744234 39 H 3.755431 3.871271 2.129542 3.635114 4.939403 40 H 5.147263 5.084137 3.426236 5.618054 6.463665 41 H 5.624589 5.710977 3.426277 5.385976 7.023882 42 H 5.083038 2.871313 3.912431 6.384233 5.611317 43 H 4.945782 5.447436 7.187880 5.796369 3.496763 44 H 6.481319 4.457013 5.009793 7.273818 6.979393 45 H 6.352776 6.869938 8.599338 6.909121 4.857629 46 H 4.561160 5.220607 6.206739 4.603905 3.709167 47 H 8.296818 8.726542 10.419206 8.650248 6.871340 48 H 7.040626 7.519419 8.571985 6.966022 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733844 4.287331 6.818542 4.491418 4.968076 22 C 6.653075 7.288286 1.372841 8.005443 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910821 7.791060 1.469612 9.261219 9.159367 25 C 4.869838 4.320255 7.246774 5.536078 5.045452 26 C 9.122217 9.148235 2.509675 10.487171 10.513422 27 C 8.110661 7.571624 2.480084 9.410864 8.942290 28 C 10.317355 10.141865 3.778320 11.674593 11.519787 29 C 9.431103 8.739461 3.759510 10.714067 10.099498 30 C 10.461357 9.964249 4.270471 11.783229 11.337536 31 C 11.806505 11.181528 5.699103 13.113772 12.544878 32 H 2.737056 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487945 3.618198 5.466190 5.743631 34 H 2.891708 4.126895 4.774089 4.169123 5.121120 35 H 4.555602 3.838189 4.085088 5.574606 4.989620 36 H 3.359762 2.996230 5.340805 4.140530 3.838752 37 H 4.536605 4.625542 4.294861 5.497348 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647427 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662449 4.779948 7.091275 4.347825 5.340079 43 H 7.571432 8.327541 2.219110 8.913144 9.580146 44 H 5.756531 4.869184 7.952475 6.317572 5.499391 45 H 9.245042 9.539779 2.743338 10.612901 10.879461 46 H 7.347876 6.611957 2.666417 8.602747 7.970704 47 H 11.248743 11.171920 4.654450 12.614967 12.548748 48 H 9.771346 8.822320 4.627364 10.999187 10.148682 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035102 8.843289 0.000000 24 C 7.812746 2.537657 9.795541 0.000000 25 C 2.088218 7.656707 5.589194 7.941014 0.000000 26 C 8.862136 3.026625 11.096589 1.402550 9.064177 27 C 7.970283 3.773519 9.753603 1.402124 7.743888 28 C 9.899362 4.409308 12.200115 2.423995 9.888173 29 C 9.106697 4.955323 10.987205 2.424555 8.688662 30 C 10.014726 5.216018 12.155835 2.801070 9.721344 31 C 11.241191 6.621024 13.425783 4.229721 10.797907 32 H 4.930322 4.212156 4.836415 5.685530 6.023366 33 H 3.204258 3.815491 6.126466 4.642696 3.869749 34 H 2.645209 4.589947 5.111003 6.037937 4.133856 35 H 6.389542 4.861609 5.729206 4.885449 6.511149 36 H 6.128659 5.779461 4.317195 6.388261 6.558665 37 H 6.990749 4.636527 5.931932 5.352004 7.578437 38 H 3.677784 5.656130 5.121141 5.612108 3.142319 39 H 4.678433 7.270159 3.372959 7.412483 4.269608 40 H 4.999987 8.506780 2.161903 9.977067 6.282066 41 H 5.756049 9.426840 2.144175 9.832054 5.514578 42 H 1.081217 6.932734 5.129916 8.201139 3.147972 43 H 7.601870 1.080651 9.814572 2.947167 8.461394 44 H 3.133818 8.477064 6.176574 8.506097 1.081399 45 H 9.018532 2.730276 11.340665 2.164136 9.447405 46 H 7.359850 4.036576 8.847558 2.145799 7.026707 47 H 10.755742 5.070228 13.190913 3.407444 10.804854 48 H 9.430243 5.897189 11.140184 3.408207 8.785325 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136962 8.072392 7.515524 8.387992 33 H 5.722979 4.951056 6.823968 6.188726 7.029355 34 H 7.064716 6.497830 8.284427 7.805285 8.616570 35 H 6.221865 4.672630 7.160944 5.858485 7.009824 36 H 7.681658 6.353238 8.739104 7.592259 8.704857 37 H 6.510072 5.542054 7.606031 6.792091 7.733694 38 H 6.935823 5.266513 7.790149 6.342459 7.536070 39 H 8.799225 7.013728 9.684895 8.089079 9.373513 40 H 11.144194 10.235131 12.380567 11.565759 12.578994 41 H 11.211397 9.484439 12.144828 10.563669 11.854744 42 H 9.182159 8.519839 10.299931 9.712315 10.546023 43 H 2.919661 4.319352 4.254877 5.319406 5.297120 44 H 9.628434 8.158940 10.340778 8.982292 10.048123 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346592 3.260657 0.000000 34 H 9.978185 2.602796 1.779958 0.000000 35 H 8.251224 3.058823 4.252124 4.736964 0.000000 36 H 9.983269 2.498964 4.712837 4.525489 1.776459 37 H 9.042113 2.476302 4.854056 4.871676 1.774444 38 H 8.703399 4.031756 2.589333 3.459933 3.477964 39 H 10.522054 4.307737 4.524259 4.585401 3.528859 40 H 13.936285 4.492662 6.144199 4.648947 6.446961 41 H 12.999041 5.794679 6.597299 6.122059 5.549816 42 H 11.818852 4.889792 3.589303 2.545014 6.822223 43 H 6.631457 5.145561 4.654390 5.370168 5.918752 44 H 11.027776 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837424 5.915349 7.075621 6.690421 46 H 4.597039 5.568306 4.474458 5.998711 3.809642 47 H 2.673509 8.950714 7.707110 9.120075 8.182337 48 H 2.674384 8.044782 6.687217 8.335682 6.072863 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978521 4.812850 0.000000 39 H 3.147068 4.691989 2.415591 0.000000 40 H 4.946911 6.145429 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392511 7.163944 4.507652 5.346105 4.635662 43 H 6.816074 5.598826 6.649538 8.330692 9.346445 44 H 7.242016 8.324911 3.666387 4.653239 7.098187 45 H 7.995474 6.727399 7.455559 9.302906 11.180912 46 H 5.518102 4.924066 4.365812 5.997858 9.479427 47 H 9.726750 8.522592 8.816971 10.741549 13.283001 48 H 7.835544 7.201517 6.436717 8.065944 11.908748 41 42 43 44 45 41 H 0.000000 42 H 6.217513 0.000000 43 H 10.472024 7.596052 0.000000 44 H 5.778460 4.165007 9.283876 0.000000 45 H 11.649221 9.215865 2.257399 10.094242 0.000000 46 H 8.466186 7.973265 4.789502 7.416742 4.295727 47 H 13.195569 11.109030 4.704658 11.264499 2.453954 48 H 10.508273 10.125140 6.341311 8.960218 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468740589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000414 -0.000002539 -0.000001682 2 9 0.000000344 -0.000001845 -0.000000423 3 9 -0.000000244 0.000001111 0.000000331 4 8 -0.000000209 0.000001166 0.000000473 5 7 0.000000105 -0.000000913 0.000002448 6 7 0.000000275 -0.000000150 -0.000001098 7 7 -0.000000174 0.000000307 0.000003117 8 7 0.000000069 -0.000000764 0.000004266 9 7 -0.000000273 0.000001983 -0.000000624 10 6 0.000000030 0.000000066 0.000000179 11 6 0.000000102 -0.000000308 -0.000001258 12 6 0.000000145 -0.000000995 0.000001115 13 6 -0.000000110 0.000000335 0.000000127 14 6 -0.000000066 0.000000820 -0.000002267 15 6 0.000000338 -0.000000848 -0.000001328 16 6 0.000000100 -0.000000682 0.000000165 17 6 -0.000000347 0.000001583 0.000000456 18 6 0.000000043 -0.000000966 -0.000001557 19 6 0.000000140 -0.000000390 0.000000051 20 6 -0.000000403 0.000001853 0.000000552 21 6 0.000000189 -0.000001474 0.000003223 22 6 0.000000600 -0.000002207 -0.000001727 23 6 -0.000000146 0.000000899 0.000000167 24 6 0.000000087 -0.000000357 -0.000001205 25 6 -0.000000342 0.000000218 0.000004362 26 6 0.000000229 -0.000001066 -0.000001481 27 6 -0.000000154 0.000000964 -0.000000776 28 6 0.000000147 -0.000000478 -0.000001296 29 6 -0.000000289 0.000001552 -0.000000593 30 6 -0.000000080 0.000000873 -0.000000938 31 6 -0.000000419 0.000001386 -0.000000654 32 1 0.000000258 -0.000001084 -0.000001586 33 1 0.000000194 -0.000001188 0.000001173 34 1 0.000000332 -0.000002025 0.000000830 35 1 -0.000000233 0.000001649 -0.000001942 36 1 -0.000000164 0.000001257 -0.000002204 37 1 0.000000008 0.000000569 -0.000003242 38 1 -0.000000302 0.000001241 0.000001508 39 1 -0.000000462 0.000002341 0.000000689 40 1 0.000000211 -0.000001180 -0.000000204 41 1 -0.000000568 0.000002836 0.000000769 42 1 0.000000310 -0.000002413 0.000003019 43 1 0.000000661 -0.000003050 -0.000001781 44 1 -0.000000366 0.000000933 0.000005018 45 1 0.000000465 -0.000002084 -0.000001780 46 1 -0.000000222 0.000001508 -0.000000581 47 1 0.000000257 -0.000001027 -0.000001494 48 1 -0.000000481 0.000002582 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005018 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000038 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -3.18D-12 DEPred=-1.67D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00224 0.00280 0.00363 0.00550 Eigenvalues --- 0.00569 0.00971 0.01191 0.01501 0.01590 Eigenvalues --- 0.01826 0.01937 0.01970 0.02072 0.02082 Eigenvalues --- 0.02136 0.02146 0.02165 0.02175 0.02195 Eigenvalues --- 0.02200 0.02208 0.02211 0.02239 0.02250 Eigenvalues --- 0.02260 0.02272 0.02278 0.02310 0.02481 Eigenvalues --- 0.02520 0.02637 0.02897 0.03254 0.03878 Eigenvalues --- 0.04829 0.04956 0.05497 0.05618 0.05696 Eigenvalues --- 0.05766 0.05871 0.06473 0.06659 0.06798 Eigenvalues --- 0.07601 0.08171 0.08284 0.09358 0.12316 Eigenvalues --- 0.14445 0.14680 0.15795 0.15973 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16024 Eigenvalues --- 0.16079 0.16090 0.16139 0.16958 0.17393 Eigenvalues --- 0.17665 0.18884 0.20217 0.21992 0.22363 Eigenvalues --- 0.22781 0.23136 0.23470 0.23936 0.24248 Eigenvalues --- 0.24462 0.24746 0.24961 0.25010 0.25083 Eigenvalues --- 0.25161 0.25750 0.25836 0.26674 0.27450 Eigenvalues --- 0.28587 0.28766 0.29637 0.30650 0.31300 Eigenvalues --- 0.32546 0.32999 0.34153 0.34450 0.34490 Eigenvalues --- 0.34557 0.34682 0.34829 0.35119 0.35324 Eigenvalues --- 0.35400 0.35421 0.35458 0.35512 0.35555 Eigenvalues --- 0.35622 0.35641 0.35814 0.35975 0.36022 Eigenvalues --- 0.36487 0.41295 0.42154 0.42499 0.42705 Eigenvalues --- 0.42974 0.44877 0.45063 0.45846 0.46350 Eigenvalues --- 0.46780 0.47251 0.47647 0.47707 0.47929 Eigenvalues --- 0.48765 0.49119 0.49383 0.50182 0.52869 Eigenvalues --- 0.53566 0.54379 0.56091 0.57067 0.61297 Eigenvalues --- 0.64449 0.66415 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.31949801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53800 0.46200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 0.00000 -0.00000 2.10979 A38 2.19064 0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 -0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 -0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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=-6.812662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706895 2.571204 2 9 0 -3.564567 -1.105327 1.741164 3 9 0 -7.000133 -1.093525 -1.430094 4 8 0 -0.861770 0.275500 -1.258424 5 7 0 -2.122314 2.034145 0.721377 6 7 0 1.547176 -1.025367 0.236486 7 7 0 -1.818838 2.733232 -0.392159 8 7 0 -3.501176 3.733164 0.724273 9 7 0 8.640350 0.951381 -1.672341 10 6 0 -1.551567 -0.213995 -0.138216 11 6 0 -0.886394 -1.566799 0.263277 12 6 0 -1.423464 0.801867 1.019799 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802935 -2.518177 -0.931505 15 6 0 0.476649 -1.387755 0.874396 16 6 0 -3.962204 -0.885180 0.468902 17 6 0 -3.505771 -0.253403 -1.770221 18 6 0 2.647602 -0.971226 1.061107 19 6 0 -5.297946 -1.106811 0.179761 20 6 0 -4.837864 -0.462820 -2.111789 21 6 0 -3.127372 2.640793 1.370106 22 6 0 2.399824 -1.308842 2.368514 23 6 0 -5.713303 -0.886415 -1.124693 24 6 0 3.942196 -0.567591 0.494657 25 6 0 -2.675525 3.740233 -0.346786 26 6 0 5.121647 -0.596111 1.253096 27 6 0 4.007557 -0.140663 -0.839289 28 6 0 6.330158 -0.206237 0.701563 29 6 0 5.211359 0.250854 -1.402141 30 6 0 6.381977 0.221123 -0.632902 31 6 0 7.627034 0.623667 -1.206348 32 1 0 -1.531037 -2.011384 1.027982 33 1 0 -0.364676 1.030353 1.166980 34 1 0 -1.837372 0.404572 1.946602 35 1 0 -0.144502 -2.104943 -1.696933 36 1 0 -1.792989 -2.678360 -1.366041 37 1 0 -0.405628 -3.485374 -0.613017 38 1 0 -1.054408 1.230741 -1.320743 39 1 0 -2.797407 0.069871 -2.524662 40 1 0 -5.986398 -1.439302 0.947398 41 1 0 -5.196557 -0.303438 -3.122341 42 1 0 -3.542003 2.262148 2.294087 43 1 0 3.082639 -1.341115 3.205489 44 1 0 -2.695545 4.502749 -1.113331 45 1 0 5.102659 -0.931933 2.284648 46 1 0 3.095851 -0.119991 -1.425709 47 1 0 7.237111 -0.232905 1.296030 48 1 0 5.251806 0.581202 -2.434689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065144 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329200 8.708538 3.119300 4.802176 7 N 5.923231 4.725798 6.524354 2.776120 1.349364 8 N 7.145664 4.944601 6.338843 4.780481 2.188135 9 N 9.346872 12.839084 15.775457 9.535115 11.078682 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662759 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142763 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250720 9.964930 4.387509 5.647988 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946695 3.789754 6.065025 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128627 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628528 11.122762 5.182874 6.602932 25 C 7.064424 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714804 12.425154 6.547420 7.725020 27 C 4.970870 8.057691 11.064639 4.905019 6.688855 28 C 6.075239 9.989731 13.528781 7.469769 8.744369 29 C 6.288261 9.420004 12.285303 6.074879 7.840422 30 C 6.762083 10.311615 13.470140 7.270908 8.800232 31 C 8.186767 11.701674 14.729318 8.496100 10.037696 32 H 2.769124 2.337694 6.065939 3.302334 4.099990 33 H 3.271440 3.889746 7.435385 2.588337 2.072547 34 H 3.395929 2.303302 6.348265 3.352709 2.058610 35 H 4.378575 4.951424 6.934973 2.524534 5.185751 36 H 4.785607 3.907384 5.443358 3.099038 5.164636 37 H 3.825311 4.602791 7.062298 3.843018 5.932344 38 H 5.198602 4.597106 6.384811 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322140 3.853685 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850969 3.412641 6.090052 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172384 6.682419 44 H 7.999573 6.352469 7.067397 4.610144 3.128699 45 H 4.432395 8.685979 12.661081 7.041708 7.965027 46 H 4.899612 7.440507 10.142814 3.980849 6.039828 47 H 6.775535 10.845991 14.521416 8.507384 9.647206 48 H 7.111894 9.900029 12.406608 6.233206 8.151653 6 7 8 9 10 6 N 0.000000 7 N 5.084517 0.000000 8 N 6.954669 2.253119 0.000000 9 N 7.606857 10.686836 12.684586 0.000000 10 C 3.225048 2.970197 4.486082 10.372407 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574503 2.424895 3.605097 10.418749 1.545763 13 C 4.665274 3.410806 4.381634 11.814037 1.533405 14 C 3.019223 5.375895 7.007237 10.087730 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292826 4.648319 12.914420 2.574927 17 C 5.491364 3.696592 4.702684 12.206119 2.546351 18 C 1.376179 5.981979 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191362 14.210649 3.864400 20 C 6.826389 4.720847 5.237964 13.559326 3.841438 21 C 6.047911 2.196903 1.322916 12.271507 3.592772 22 C 2.313635 6.461949 7.933924 7.770539 4.805817 23 C 7.388280 5.367058 5.445429 14.481187 4.329588 24 C 2.452006 6.698611 8.599594 5.392199 5.541389 25 C 6.393932 1.322884 1.352374 11.729613 4.116152 26 C 3.740935 7.871576 9.663092 4.830547 6.827411 27 C 2.827272 6.511995 8.592574 4.832112 5.603637 28 C 4.874853 8.731715 10.591248 3.508915 7.926341 29 C 4.211897 7.523692 9.620623 3.510231 6.895706 30 C 5.068025 8.580327 10.576061 2.591131 7.960852 31 C 6.462643 9.712757 11.714662 1.162478 9.278432 32 H 3.327776 4.960948 6.080585 10.932833 2.142672 33 H 2.957530 2.728607 4.163990 9.442376 2.158854 34 H 4.052702 3.300425 3.916868 11.098577 2.193349 35 H 2.786641 5.283349 7.156325 9.301362 2.825795 36 H 4.056745 5.498585 6.956648 11.050946 2.763862 37 H 3.253726 6.380987 7.967311 10.130977 3.498647 38 H 3.779316 1.924604 4.053503 9.705153 1.932045 39 H 5.262973 3.549459 4.946775 11.503295 2.706995 40 H 7.578356 6.047563 5.742868 15.050587 4.727331 41 H 7.568411 5.299457 5.827942 13.969147 4.711577 42 H 6.398533 3.226009 2.151714 12.878680 4.001152 43 H 3.357428 7.319006 8.674754 7.741894 5.824657 44 H 7.098082 2.102355 2.148974 11.892318 4.950476 45 H 4.104285 8.276826 9.910796 5.632042 7.117895 46 H 2.445606 5.776095 7.936623 5.652445 4.823377 47 H 5.841745 9.677715 11.461563 3.490393 8.904959 48 H 4.841541 7.667931 9.824897 3.492912 7.224404 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822145 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440624 5.902385 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840660 5.823006 20 C 4.740657 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604566 6.108632 5.428065 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068376 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562509 7.038339 5.324941 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696809 8.332072 6.600567 4.727168 27 C 5.215388 5.817264 7.052343 5.366741 4.118163 28 C 7.356755 7.825357 9.435241 7.674177 5.974063 29 C 6.577239 7.084511 8.321770 6.637828 5.503193 30 C 7.538502 7.999600 9.435863 7.695186 6.303438 31 C 8.912709 9.321963 10.734802 9.000617 7.713839 32 H 1.094529 2.815318 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761204 1.090013 2.831088 4.230369 3.117172 35 H 2.163891 4.179225 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777450 3.744234 39 H 3.755431 3.871271 2.129542 3.635115 4.939404 40 H 5.147263 5.084136 3.426236 5.618054 6.463665 41 H 5.624589 5.710976 3.426277 5.385977 7.023882 42 H 5.083039 2.871313 3.912432 6.384234 5.611317 43 H 4.945782 5.447438 7.187881 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273819 6.979392 45 H 6.352774 6.869948 8.599341 6.909113 4.857628 46 H 4.561162 5.220588 6.206732 4.603918 3.709167 47 H 8.296817 8.726547 10.419208 8.650244 6.871339 48 H 7.040627 7.519403 8.571979 6.966032 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287331 6.818540 4.491420 4.968077 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910820 7.791059 1.469612 9.261218 9.159366 25 C 4.869840 4.320256 7.246771 5.536080 5.045453 26 C 9.122218 9.148236 2.509675 10.487172 10.513423 27 C 8.110657 7.571621 2.480084 9.410861 8.942288 28 C 10.317355 10.141866 3.778320 11.674593 11.519787 29 C 9.431099 8.739458 3.759510 10.714064 10.099496 30 C 10.461355 9.964248 4.270471 11.783227 11.337536 31 C 11.806503 11.181527 5.699103 13.113770 12.544877 32 H 2.737056 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487946 3.618197 5.466190 5.743631 34 H 2.891707 4.126895 4.774088 4.169122 5.121119 35 H 4.555602 3.838190 4.085088 5.574607 4.989621 36 H 3.359762 2.996230 5.340805 4.140531 3.838753 37 H 4.536605 4.625542 4.294862 5.497348 5.570176 38 H 4.016868 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662451 4.779949 7.091274 4.347827 5.340080 43 H 7.571433 8.327541 2.219110 8.913144 9.580147 44 H 5.756533 4.869185 7.952472 6.317574 5.499393 45 H 9.245044 9.539781 2.743337 10.612903 10.879463 46 H 7.347871 6.611951 2.666417 8.602743 7.970700 47 H 11.248745 11.171922 4.654449 12.614969 12.548749 48 H 9.771341 8.822315 4.627364 10.999182 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035103 8.843290 0.000000 24 C 7.812742 2.537657 9.795541 0.000000 25 C 2.088218 7.656708 5.589196 7.941008 0.000000 26 C 8.862141 3.026625 11.096589 1.402549 9.064182 27 C 7.970266 3.773519 9.753601 1.402124 7.743869 28 C 9.899364 4.409307 12.200116 2.423995 9.888175 29 C 9.106679 4.955322 10.987202 2.424555 8.688641 30 C 10.014717 5.216017 12.155834 2.801070 9.721334 31 C 11.241181 6.621023 13.425782 4.229721 10.797895 32 H 4.930323 4.212156 4.836416 5.685530 6.023366 33 H 3.204258 3.815492 6.126466 4.642692 3.869749 34 H 2.645209 4.589949 5.111002 6.037935 4.133856 35 H 6.389543 4.861607 5.729208 4.885450 6.511149 36 H 6.128660 5.779460 4.317196 6.388262 6.558665 37 H 6.990750 4.636526 5.931932 5.352007 7.578437 38 H 3.677784 5.656131 5.121141 5.612106 3.142318 39 H 4.678433 7.270160 3.372959 7.412482 4.269608 40 H 4.999989 8.506780 2.161903 9.977066 6.282069 41 H 5.756049 9.426841 2.144175 9.832053 5.514579 42 H 1.081217 6.932735 5.129917 8.201135 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461395 44 H 3.133818 8.477065 6.176576 8.506092 1.081399 45 H 9.018545 2.730276 11.340666 2.164136 9.447419 46 H 7.359824 4.036576 8.847554 2.145799 7.026677 47 H 10.755749 5.070228 13.190914 3.407444 10.804861 48 H 9.430218 5.897188 11.140180 3.408207 8.785294 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136963 8.072391 7.515525 8.387992 33 H 5.722983 4.951041 6.823970 6.188713 7.029349 34 H 7.064720 6.497821 8.284429 7.805276 8.616566 35 H 6.221861 4.672638 7.160942 5.858492 7.009827 36 H 7.681655 6.353244 8.739102 7.592265 8.704859 37 H 6.510068 5.542066 7.606029 6.792103 7.733699 38 H 6.935826 5.266502 7.790151 6.342448 7.536065 39 H 8.799227 7.013725 9.684896 8.089075 9.373512 40 H 11.144195 10.235128 12.380567 11.565757 12.578993 41 H 11.211398 9.484437 12.144829 10.563667 11.854743 42 H 9.182164 8.519824 10.299933 9.712299 10.546015 43 H 2.919661 4.319350 4.254877 5.319405 5.297119 44 H 9.628439 8.158919 10.340779 8.982270 10.048112 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346586 3.260657 0.000000 34 H 9.978180 2.602796 1.779958 0.000000 35 H 8.251227 3.058823 4.252124 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525489 1.776459 37 H 9.042119 2.476301 4.854056 4.871675 1.774444 38 H 8.703394 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307737 4.524260 4.585400 3.528861 40 H 13.936283 4.492662 6.144199 4.648946 6.446962 41 H 12.999040 5.794679 6.597299 6.122058 5.549818 42 H 11.818843 4.889794 3.589303 2.545015 6.822224 43 H 6.631455 5.145561 4.654391 5.370170 5.918751 44 H 11.027763 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837422 5.915361 7.075631 6.690413 46 H 4.597039 5.568308 4.474435 5.998695 3.809656 47 H 2.673509 8.950712 7.707116 9.120081 8.182332 48 H 2.674384 8.044784 6.687198 8.335668 6.072874 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415592 0.000000 40 H 4.946912 6.145429 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392512 7.163945 4.507652 5.346106 4.635664 43 H 6.816074 5.598825 6.649540 8.330693 9.346446 44 H 7.242016 8.324911 3.666387 4.653240 7.098190 45 H 7.995467 6.727387 7.455567 9.302908 11.180914 46 H 5.518113 4.924086 4.365793 5.997852 9.479423 47 H 9.726746 8.522586 8.816975 10.741551 13.283002 48 H 7.835553 7.201534 6.436701 8.065940 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217513 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778462 4.165007 9.283877 0.000000 45 H 11.649223 9.215879 2.257401 10.094257 0.000000 46 H 8.466183 7.973241 4.789500 7.416709 4.295727 47 H 13.195571 11.109037 4.704658 11.264506 2.453954 48 H 10.508271 10.125116 6.341309 8.960185 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469457121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000002496 -0.000001778 2 9 0.000000362 -0.000001851 -0.000000379 3 9 -0.000000230 0.000001113 0.000000327 4 8 -0.000000253 0.000001184 0.000000512 5 7 0.000000068 -0.000000819 0.000002459 6 7 0.000000082 -0.000000168 -0.000001246 7 7 -0.000000171 0.000000282 0.000003100 8 7 0.000000015 -0.000000836 0.000004362 9 7 -0.000000293 0.000001970 -0.000000617 10 6 -0.000000010 0.000000056 0.000000155 11 6 0.000000120 -0.000000305 -0.000001261 12 6 0.000000143 -0.000001045 0.000001138 13 6 -0.000000090 0.000000330 0.000000191 14 6 -0.000000077 0.000000849 -0.000002233 15 6 0.000000178 -0.000000895 -0.000001300 16 6 0.000000117 -0.000000649 0.000000013 17 6 -0.000000310 0.000001579 0.000000506 18 6 0.000000215 -0.000000977 -0.000001332 19 6 0.000000123 -0.000000392 0.000000022 20 6 -0.000000384 0.000001862 0.000000539 21 6 0.000000162 -0.000001495 0.000003276 22 6 0.000000496 -0.000002253 -0.000001620 23 6 -0.000000180 0.000000872 0.000000244 24 6 0.000000118 -0.000000347 -0.000001219 25 6 -0.000000242 0.000000222 0.000004279 26 6 0.000000332 -0.000001047 -0.000001439 27 6 -0.000000119 0.000000980 -0.000000855 28 6 0.000000167 -0.000000417 -0.000001433 29 6 -0.000000140 0.000001554 -0.000000573 30 6 -0.000000060 0.000000863 -0.000000919 31 6 -0.000000521 0.000001361 -0.000000602 32 1 0.000000267 -0.000001078 -0.000001610 33 1 0.000000180 -0.000001176 0.000001165 34 1 0.000000348 -0.000002004 0.000000825 35 1 -0.000000232 0.000001642 -0.000001953 36 1 -0.000000153 0.000001253 -0.000002204 37 1 0.000000015 0.000000569 -0.000003249 38 1 -0.000000289 0.000001230 0.000001491 39 1 -0.000000472 0.000002345 0.000000679 40 1 0.000000220 -0.000001176 -0.000000213 41 1 -0.000000571 0.000002840 0.000000760 42 1 0.000000339 -0.000002406 0.000002971 43 1 0.000000653 -0.000003043 -0.000001802 44 1 -0.000000371 0.000000958 0.000005002 45 1 0.000000449 -0.000002062 -0.000001772 46 1 -0.000000276 0.000001484 -0.000000607 47 1 0.000000215 -0.000001010 -0.000001498 48 1 -0.000000491 0.000002548 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000023 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 1.55D-11 DEPred=-6.81D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00194 0.00329 0.00367 0.00565 Eigenvalues --- 0.00591 0.00969 0.01262 0.01502 0.01595 Eigenvalues --- 0.01824 0.01943 0.01976 0.02073 0.02082 Eigenvalues --- 0.02136 0.02146 0.02167 0.02177 0.02196 Eigenvalues --- 0.02200 0.02209 0.02211 0.02240 0.02252 Eigenvalues --- 0.02262 0.02275 0.02279 0.02310 0.02473 Eigenvalues --- 0.02520 0.02638 0.02895 0.03229 0.03884 Eigenvalues --- 0.04859 0.04951 0.05502 0.05620 0.05692 Eigenvalues --- 0.05794 0.05870 0.06346 0.06614 0.06805 Eigenvalues --- 0.07576 0.08186 0.08274 0.09372 0.12468 Eigenvalues --- 0.14503 0.14689 0.15810 0.15973 0.16001 Eigenvalues --- 0.16004 0.16005 0.16006 0.16009 0.16024 Eigenvalues --- 0.16077 0.16092 0.16149 0.16965 0.17314 Eigenvalues --- 0.17728 0.18929 0.20205 0.21993 0.22360 Eigenvalues --- 0.22778 0.23126 0.23456 0.23956 0.24290 Eigenvalues --- 0.24444 0.24729 0.24959 0.25012 0.25116 Eigenvalues --- 0.25159 0.25742 0.25832 0.26633 0.27357 Eigenvalues --- 0.28593 0.28785 0.29643 0.30638 0.31373 Eigenvalues --- 0.32577 0.32972 0.34211 0.34453 0.34493 Eigenvalues --- 0.34539 0.34723 0.34831 0.35140 0.35323 Eigenvalues --- 0.35406 0.35417 0.35450 0.35515 0.35554 Eigenvalues --- 0.35620 0.35641 0.35834 0.35959 0.36016 Eigenvalues --- 0.36538 0.41399 0.42243 0.42474 0.42560 Eigenvalues --- 0.42990 0.44826 0.44930 0.45838 0.46287 Eigenvalues --- 0.46761 0.47206 0.47615 0.47711 0.47867 Eigenvalues --- 0.48719 0.49078 0.49338 0.50120 0.52890 Eigenvalues --- 0.53538 0.54299 0.56189 0.57050 0.61264 Eigenvalues --- 0.64406 0.66483 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.83358293D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85962 0.14038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.393338D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706905 2.571201 2 9 0 -3.564565 -1.105324 1.741166 3 9 0 -7.000136 -1.093520 -1.430087 4 8 0 -0.861770 0.275495 -1.258428 5 7 0 -2.122308 2.034144 0.721373 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818833 2.733229 -0.392164 8 7 0 -3.501165 3.733168 0.724272 9 7 0 8.640346 0.951395 -1.672335 10 6 0 -1.551567 -0.213998 -0.138219 11 6 0 -0.886395 -1.566802 0.263275 12 6 0 -1.423460 0.801865 1.019795 13 6 0 -3.028293 -0.454896 -0.473745 14 6 0 -0.802937 -2.518180 -0.931507 15 6 0 0.476648 -1.387760 0.874394 16 6 0 -3.962203 -0.885179 0.468904 17 6 0 -3.505773 -0.253405 -1.770220 18 6 0 2.647601 -0.971230 1.061106 19 6 0 -5.297947 -1.106807 0.179765 20 6 0 -4.837867 -0.462819 -2.111787 21 6 0 -3.127362 2.640796 1.370105 22 6 0 2.399823 -1.308851 2.368512 23 6 0 -5.713306 -0.886412 -1.124688 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675517 3.740233 -0.346790 26 6 0 5.121644 -0.596107 1.253098 27 6 0 4.007556 -0.140664 -0.839288 28 6 0 6.330155 -0.206230 0.701566 29 6 0 5.211358 0.250856 -1.402139 30 6 0 6.381974 0.221129 -0.632899 31 6 0 7.627030 0.623678 -1.206343 32 1 0 -1.531039 -2.011386 1.027979 33 1 0 -0.364671 1.030349 1.166974 34 1 0 -1.837368 0.404572 1.946600 35 1 0 -0.144502 -2.104948 -1.696935 36 1 0 -1.792991 -2.678362 -1.366044 37 1 0 -0.405632 -3.485378 -0.613018 38 1 0 -1.054408 1.230736 -1.320747 39 1 0 -2.797410 0.069868 -2.524663 40 1 0 -5.986398 -1.439297 0.947403 41 1 0 -5.196562 -0.303438 -3.122338 42 1 0 -3.541992 2.262154 2.294088 43 1 0 3.082638 -1.341126 3.205487 44 1 0 -2.695538 4.502748 -1.113336 45 1 0 5.102656 -0.931928 2.284650 46 1 0 3.095850 -0.119995 -1.425709 47 1 0 7.237107 -0.232894 1.296035 48 1 0 5.251805 0.581204 -2.434687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065147 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708538 3.119300 4.802171 7 N 5.923236 4.725798 6.524354 2.776119 1.349364 8 N 7.145667 4.944603 6.338847 4.780481 2.188135 9 N 9.346872 12.839078 15.775457 9.535113 11.078669 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361549 2.389612 3.834599 12 C 3.662762 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905932 14 C 3.915660 4.094622 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964930 4.387511 5.647984 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946698 3.789756 6.065029 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128629 5.859893 23 C 7.488703 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628524 11.122762 5.182874 6.602925 25 C 7.064428 5.350644 6.575791 4.015616 2.087523 26 C 4.701110 8.714800 12.425154 6.547419 7.725011 27 C 4.970871 8.057687 11.064640 4.905018 6.688848 28 C 6.075239 9.989726 13.528780 7.469768 8.744358 29 C 6.288261 9.420000 12.285304 6.074878 7.840413 30 C 6.762083 10.311610 13.470141 7.270906 8.800221 31 C 8.186766 11.701669 14.729318 8.496098 10.037684 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271445 3.889745 7.435385 2.588338 2.072547 34 H 3.395932 2.303301 6.348265 3.352709 2.058610 35 H 4.378573 4.951425 6.934977 2.524533 5.185750 36 H 4.785606 3.907387 5.443361 3.099036 5.164636 37 H 3.825308 4.602792 7.062299 3.843018 5.932344 38 H 5.198606 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853686 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850970 3.412644 6.090057 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172387 6.682420 44 H 7.999577 6.352469 7.067398 4.610143 3.128699 45 H 4.432396 8.685975 12.661080 7.041708 7.965019 46 H 4.899612 7.440504 10.142816 3.980849 6.039823 47 H 6.775535 10.845985 14.521416 8.507383 9.647194 48 H 7.111894 9.900025 12.406610 6.233205 8.151644 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606856 10.686824 12.684568 0.000000 10 C 3.225047 2.970196 4.486083 10.372403 0.000000 11 C 2.493217 4.448518 5.927835 10.042245 1.560042 12 C 3.574498 2.424895 3.605097 10.418739 1.545763 13 C 4.665273 3.410805 4.381636 11.814034 1.533405 14 C 3.019225 5.375894 7.007238 10.087734 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648321 12.914417 2.574927 17 C 5.491364 3.696591 4.702688 12.206119 2.546351 18 C 1.376179 5.981976 7.749331 6.861573 4.432244 19 C 6.845841 5.213177 5.191365 14.210647 3.864400 20 C 6.826390 4.720846 5.237968 13.559327 3.841438 21 C 6.047905 2.196903 1.322916 12.271490 3.592773 22 C 2.313636 6.461950 7.933923 7.770539 4.805817 23 C 7.388280 5.367058 5.445433 14.481187 4.329588 24 C 2.452006 6.698605 8.599584 5.392198 5.541388 25 C 6.393927 1.322884 1.352374 11.729597 4.116152 26 C 3.740935 7.871568 9.663080 4.830547 6.827409 27 C 2.827272 6.511988 8.592565 4.832112 5.603635 28 C 4.874853 8.731705 10.591233 3.508915 7.926338 29 C 4.211896 7.523683 9.620611 3.510231 6.895704 30 C 5.068024 8.580317 10.576047 2.591131 7.960849 31 C 6.462642 9.712746 11.714646 1.162478 9.278428 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957524 2.728607 4.163989 9.442364 2.158854 34 H 4.052697 3.300425 3.916868 11.098567 2.193349 35 H 2.786642 5.283348 7.156327 9.301365 2.825795 36 H 4.056746 5.498584 6.956650 11.050949 2.763861 37 H 3.253729 6.380987 7.967313 10.130984 3.498647 38 H 3.779314 1.924603 4.053503 9.705148 1.932045 39 H 5.262974 3.549458 4.946778 11.503295 2.706995 40 H 7.578355 6.047562 5.742871 15.050584 4.727331 41 H 7.568412 5.299457 5.827946 13.969149 4.711577 42 H 6.398527 3.226009 2.151714 12.878662 4.001154 43 H 3.357428 7.319008 8.674753 7.741894 5.824658 44 H 7.098078 2.102355 2.148974 11.892302 4.950476 45 H 4.104285 8.276818 9.910783 5.632041 7.117893 46 H 2.445606 5.776090 7.936617 5.652445 4.823376 47 H 5.841746 9.677704 11.461546 3.490392 8.904955 48 H 4.841541 7.667923 9.824885 3.492912 7.224402 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740657 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562502 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165917 6.696801 8.332070 6.600570 4.727168 27 C 5.215388 5.817258 7.052342 5.366743 4.118163 28 C 7.356755 7.825349 9.435239 7.674181 5.974063 29 C 6.577239 7.084503 8.321769 6.637831 5.503193 30 C 7.538502 7.999591 9.435861 7.695189 6.303438 31 C 8.912709 9.321954 10.734800 9.000620 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635115 4.939405 40 H 5.147263 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912435 6.384236 5.611316 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352775 6.869941 8.599339 6.909117 4.857628 46 H 4.561161 5.220583 6.206732 4.603919 3.709167 47 H 8.296818 8.726538 10.419205 8.650248 6.871339 48 H 7.040627 7.519395 8.571978 6.966034 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287334 6.818534 4.491423 4.968081 22 C 6.653073 7.288287 1.372841 8.005441 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791060 1.469612 9.261216 9.159367 25 C 4.869841 4.320257 7.246767 5.536081 5.045455 26 C 9.122215 9.148236 2.509675 10.487170 10.513423 27 C 8.110655 7.571622 2.480084 9.410860 8.942289 28 C 10.317352 10.141866 3.778320 11.674591 11.519788 29 C 9.431097 8.739458 3.759510 10.714063 10.099497 30 C 10.461353 9.964248 4.270471 11.783225 11.337536 31 C 11.806500 11.181527 5.699103 13.113768 12.544878 32 H 2.737055 3.849675 4.306280 3.965769 4.815735 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891706 4.126894 4.774084 4.169122 5.121119 35 H 4.555605 3.838193 4.085088 5.574610 4.989625 36 H 3.359765 2.996230 5.340806 4.140534 3.838753 37 H 4.536606 4.625542 4.294865 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779952 7.091267 4.347831 5.340084 43 H 7.571431 8.327542 2.219110 8.913142 9.580147 44 H 5.756534 4.869186 7.952469 6.317575 5.499394 45 H 9.245041 9.539781 2.743337 10.612901 10.879463 46 H 7.347870 6.611953 2.666417 8.602742 7.970702 47 H 11.248741 11.171921 4.654449 12.614966 12.548749 48 H 9.771339 8.822316 4.627364 10.999182 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812733 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589198 7.941001 0.000000 26 C 8.862129 3.026625 11.096588 1.402550 9.064172 27 C 7.970257 3.773519 9.753601 1.402124 7.743861 28 C 9.899350 4.409307 12.200115 2.423995 9.888162 29 C 9.106668 4.955322 10.987203 2.424555 8.688631 30 C 10.014704 5.216017 12.155834 2.801069 9.721322 31 C 11.241166 6.621023 13.425781 4.229721 10.797881 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815492 6.126466 4.642684 3.869749 34 H 2.645209 4.589947 5.111002 6.037929 4.133856 35 H 6.389544 4.861606 5.729211 4.885451 6.511149 36 H 6.128662 5.779460 4.317198 6.388264 6.558665 37 H 6.990751 4.636526 5.931933 5.352011 7.578437 38 H 3.677784 5.656133 5.121141 5.612104 3.142318 39 H 4.678436 7.270162 3.372959 7.412484 4.269610 40 H 4.999992 8.506778 2.161903 9.977064 6.282070 41 H 5.756053 9.426842 2.144175 9.832055 5.514581 42 H 1.081217 6.932732 5.129922 8.201125 3.147972 43 H 7.601870 1.080651 9.814571 2.947166 8.461397 44 H 3.133818 8.477066 6.176577 8.506085 1.081398 45 H 9.018533 2.730276 11.340665 2.164136 9.447409 46 H 7.359818 4.036576 8.847555 2.145799 7.026672 47 H 10.755734 5.070228 13.190913 3.407444 10.804848 48 H 9.430207 5.897188 11.140181 3.408207 8.785284 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722974 4.951033 6.823960 6.188703 7.029339 34 H 7.064712 6.497814 8.284420 7.805268 8.616557 35 H 6.221864 4.672639 7.160945 5.858494 7.009829 36 H 7.681658 6.353245 8.739105 7.592267 8.704861 37 H 6.510074 5.542070 7.606036 6.792108 7.733705 38 H 6.935824 5.266499 7.790147 6.342445 7.536061 39 H 8.799228 7.013727 9.684897 8.089077 9.373513 40 H 11.144192 10.235127 12.380564 11.565755 12.578990 41 H 11.211399 9.484440 12.144830 10.563670 11.854745 42 H 9.182151 8.519815 10.299919 9.712287 10.546001 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628430 8.158912 10.340767 8.982259 10.048099 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346575 3.260657 0.000000 34 H 9.978170 2.602797 1.779958 0.000000 35 H 8.251230 3.058822 4.252122 4.736964 0.000000 36 H 9.983274 2.498965 4.712835 4.525489 1.776459 37 H 9.042126 2.476301 4.854055 4.871675 1.774444 38 H 8.703388 4.031755 2.589334 3.459932 3.477964 39 H 10.522054 4.307735 4.524260 4.585400 3.528863 40 H 13.936280 4.492661 6.144199 4.648945 6.446965 41 H 12.999042 5.794677 6.597299 6.122057 5.549821 42 H 11.818827 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654393 5.370169 5.918750 44 H 11.027749 6.955231 4.763434 5.186011 7.107040 45 H 4.580328 6.837423 5.915353 7.075623 6.690416 46 H 4.597038 5.568308 4.474429 5.998690 3.809657 47 H 2.673509 8.950713 7.707106 9.120071 8.182335 48 H 2.674384 8.044784 6.687189 8.335661 6.072876 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147065 4.691989 2.415592 0.000000 40 H 4.946916 6.145430 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346109 4.635668 43 H 6.816073 5.598824 6.649543 8.330695 9.346443 44 H 7.242016 8.324911 3.666386 4.653241 7.098190 45 H 7.995470 6.727394 7.455564 9.302909 11.180911 46 H 5.518113 4.924089 4.365791 5.997854 9.479423 47 H 9.726749 8.522594 8.816971 10.741551 13.282998 48 H 7.835554 7.201539 6.436697 8.065941 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472025 7.596051 0.000000 44 H 5.778463 4.165007 9.283879 0.000000 45 H 11.649223 9.215865 2.257400 10.094248 0.000000 46 H 8.466186 7.973234 4.789501 7.416705 4.295727 47 H 13.195572 11.109021 4.704657 11.264493 2.453954 48 H 10.508274 10.125105 6.341309 8.960175 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470876973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3360 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000600 -0.000002458 -0.000001860 2 9 0.000000343 -0.000001856 -0.000000394 3 9 -0.000000250 0.000001104 0.000000311 4 8 -0.000000245 0.000001186 0.000000518 5 7 0.000000107 -0.000000805 0.000002412 6 7 -0.000000069 -0.000000221 -0.000001336 7 7 -0.000000193 0.000000308 0.000003171 8 7 -0.000000020 -0.000000820 0.000004337 9 7 -0.000000321 0.000001948 -0.000000610 10 6 -0.000000018 0.000000060 0.000000171 11 6 0.000000189 -0.000000328 -0.000001248 12 6 0.000000160 -0.000001059 0.000001144 13 6 -0.000000097 0.000000326 0.000000186 14 6 -0.000000087 0.000000861 -0.000002226 15 6 0.000000103 -0.000000887 -0.000001249 16 6 0.000000167 -0.000000635 0.000000044 17 6 -0.000000314 0.000001585 0.000000497 18 6 0.000000331 -0.000000982 -0.000001180 19 6 0.000000084 -0.000000405 -0.000000000 20 6 -0.000000376 0.000001869 0.000000524 21 6 0.000000155 -0.000001517 0.000003263 22 6 0.000000424 -0.000002273 -0.000001560 23 6 -0.000000157 0.000000873 0.000000274 24 6 0.000000111 -0.000000346 -0.000001226 25 6 -0.000000207 0.000000198 0.000004269 26 6 0.000000448 -0.000001039 -0.000001388 27 6 -0.000000100 0.000001026 -0.000000972 28 6 0.000000156 -0.000000389 -0.000001569 29 6 -0.000000013 0.000001565 -0.000000503 30 6 -0.000000024 0.000000873 -0.000000929 31 6 -0.000000602 0.000001341 -0.000000564 32 1 0.000000285 -0.000001077 -0.000001616 33 1 0.000000172 -0.000001176 0.000001165 34 1 0.000000346 -0.000001992 0.000000820 35 1 -0.000000236 0.000001636 -0.000001958 36 1 -0.000000151 0.000001248 -0.000002205 37 1 0.000000018 0.000000568 -0.000003259 38 1 -0.000000294 0.000001233 0.000001484 39 1 -0.000000475 0.000002351 0.000000678 40 1 0.000000227 -0.000001181 -0.000000204 41 1 -0.000000571 0.000002841 0.000000761 42 1 0.000000327 -0.000002407 0.000002980 43 1 0.000000663 -0.000003038 -0.000001813 44 1 -0.000000381 0.000000968 0.000005008 45 1 0.000000435 -0.000002089 -0.000001761 46 1 -0.000000316 0.000001501 -0.000000611 47 1 0.000000190 -0.000001044 -0.000001488 48 1 -0.000000525 0.000002555 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000045 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00175 0.00291 0.00359 0.00567 Eigenvalues --- 0.00573 0.00971 0.01223 0.01503 0.01591 Eigenvalues --- 0.01824 0.01939 0.01978 0.02073 0.02081 Eigenvalues --- 0.02136 0.02147 0.02166 0.02177 0.02195 Eigenvalues --- 0.02200 0.02209 0.02211 0.02239 0.02251 Eigenvalues --- 0.02260 0.02273 0.02279 0.02310 0.02481 Eigenvalues --- 0.02520 0.02635 0.02895 0.03246 0.03885 Eigenvalues --- 0.04870 0.04960 0.05504 0.05622 0.05695 Eigenvalues --- 0.05777 0.05875 0.06406 0.06590 0.06794 Eigenvalues --- 0.07560 0.08203 0.08270 0.09364 0.12416 Eigenvalues --- 0.14623 0.14814 0.15820 0.15972 0.16001 Eigenvalues --- 0.16004 0.16005 0.16006 0.16011 0.16023 Eigenvalues --- 0.16084 0.16103 0.16148 0.16987 0.17356 Eigenvalues --- 0.17685 0.18920 0.20452 0.21994 0.22368 Eigenvalues --- 0.22789 0.23173 0.23477 0.23896 0.24257 Eigenvalues --- 0.24473 0.24743 0.24969 0.25012 0.25112 Eigenvalues --- 0.25172 0.25752 0.25831 0.26687 0.27375 Eigenvalues --- 0.28590 0.28910 0.29639 0.30616 0.31367 Eigenvalues --- 0.32535 0.33002 0.34219 0.34454 0.34494 Eigenvalues --- 0.34551 0.34695 0.34820 0.35154 0.35364 Eigenvalues --- 0.35412 0.35427 0.35463 0.35521 0.35551 Eigenvalues --- 0.35611 0.35639 0.35892 0.35972 0.36024 Eigenvalues --- 0.36547 0.41444 0.42309 0.42523 0.42730 Eigenvalues --- 0.42983 0.44854 0.45018 0.45834 0.46269 Eigenvalues --- 0.46761 0.47198 0.47620 0.47711 0.47973 Eigenvalues --- 0.48749 0.49093 0.49276 0.50184 0.52897 Eigenvalues --- 0.53625 0.54317 0.56167 0.57042 0.61275 Eigenvalues --- 0.64442 0.66374 1.26864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.12592037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.57919999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98875 D11 1.09639 -0.00000 0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D13 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 D14 -2.09319 -0.00000 0.00000 -0.00000 -0.00000 -2.09320 D15 -0.03240 -0.00000 0.00000 -0.00000 -0.00000 -0.03240 D16 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04528 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00001 -0.00001 -0.91715 D31 1.24912 -0.00000 0.00000 -0.00001 -0.00001 1.24911 D32 -2.98517 0.00000 0.00000 -0.00001 -0.00001 -2.98518 D33 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D34 -0.82147 -0.00000 0.00000 -0.00001 -0.00001 -0.82148 D35 1.22743 -0.00000 0.00000 -0.00001 -0.00001 1.22742 D36 1.17938 -0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93754 -0.00000 0.00000 -0.00001 -0.00001 -2.93755 D38 -0.88864 -0.00000 0.00000 -0.00001 -0.00001 -0.88865 D39 1.16920 -0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16579 -0.00000 0.00000 0.00000 0.00000 2.16579 D54 1.12586 0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 -0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 -0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02610 D63 1.92639 0.00000 0.00000 -0.00001 -0.00001 1.92639 D64 -1.24224 -0.00000 0.00000 -0.00001 -0.00001 -1.24225 D65 -2.17899 0.00000 0.00000 -0.00001 -0.00001 -2.17900 D66 0.93557 -0.00000 0.00000 -0.00001 -0.00001 0.93556 D67 -0.11185 0.00000 0.00000 -0.00001 -0.00001 -0.11186 D68 3.00270 -0.00000 0.00000 -0.00001 -0.00001 3.00269 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04986 0.00000 0.00000 0.00006 0.00006 -3.04980 D90 0.09228 0.00000 0.00000 0.00006 0.00006 0.09234 D91 0.09596 0.00000 0.00000 0.00007 0.00007 0.09603 D92 -3.04508 0.00000 0.00000 0.00006 0.00006 -3.04502 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00001 -0.00001 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.064431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747958 -1.706870 2.571219 2 9 0 -3.564573 -1.105321 1.741165 3 9 0 -7.000124 -1.093543 -1.430109 4 8 0 -0.861766 0.275500 -1.258417 5 7 0 -2.122322 2.034149 0.721372 6 7 0 1.547177 -1.025364 0.236493 7 7 0 -1.818842 2.733234 -0.392165 8 7 0 -3.501189 3.733165 0.724255 9 7 0 8.640349 0.951371 -1.672352 10 6 0 -1.551567 -0.213993 -0.138210 11 6 0 -0.886392 -1.566794 0.263291 12 6 0 -1.423471 0.801874 1.019802 13 6 0 -3.028290 -0.454897 -0.473745 14 6 0 -0.802933 -2.518178 -0.931485 15 6 0 0.476650 -1.387744 0.874408 16 6 0 -3.962205 -0.885181 0.468900 17 6 0 -3.505764 -0.253412 -1.770223 18 6 0 2.647605 -0.971219 1.061112 19 6 0 -5.297945 -1.106817 0.179754 20 6 0 -4.837854 -0.462833 -2.111797 21 6 0 -3.127385 2.640797 1.370094 22 6 0 2.399828 -1.308823 2.368522 23 6 0 -5.713297 -0.886427 -1.124703 24 6 0 3.942198 -0.567590 0.494657 25 6 0 -2.675532 3.740233 -0.346800 26 6 0 5.121661 -0.596172 1.253075 27 6 0 4.007546 -0.140605 -0.839271 28 6 0 6.330172 -0.206300 0.701539 29 6 0 5.211348 0.250909 -1.402126 30 6 0 6.381978 0.221118 -0.632908 31 6 0 7.627033 0.623659 -1.206357 32 1 0 -1.531036 -2.011374 1.027999 33 1 0 -0.364684 1.030364 1.166986 34 1 0 -1.837383 0.404582 1.946605 35 1 0 -0.144500 -2.104948 -1.696916 36 1 0 -1.792987 -2.678365 -1.366020 37 1 0 -0.405624 -3.485373 -0.612991 38 1 0 -1.054407 1.230740 -1.320741 39 1 0 -2.797397 0.069862 -2.524663 40 1 0 -5.986399 -1.439307 0.947389 41 1 0 -5.196544 -0.303456 -3.122351 42 1 0 -3.542021 2.262154 2.294073 43 1 0 3.082644 -1.341085 3.205498 44 1 0 -2.695550 4.502746 -1.113348 45 1 0 5.102682 -0.932045 2.284610 46 1 0 3.095831 -0.119888 -1.425675 47 1 0 7.237135 -0.233017 1.295988 48 1 0 5.251785 0.581302 -2.434660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432694 0.000000 3 F 8.741829 4.675482 0.000000 4 O 4.602946 4.267239 6.291518 0.000000 5 N 5.065143 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329204 8.708534 3.119296 4.802182 7 N 5.923228 4.725799 6.524357 2.776120 1.349364 8 N 7.145664 4.944601 6.338844 4.780480 2.188135 9 N 9.346870 12.839089 15.775448 9.535110 11.078692 10 C 3.854543 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093496 6.361548 2.389612 3.834599 12 C 3.662758 2.956700 6.379164 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905931 14 C 3.915663 4.094616 6.378353 2.813358 5.019602 15 C 1.747746 4.142767 7.829401 3.017728 4.299702 16 C 5.223078 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250728 9.964930 4.387505 5.647996 19 C 6.529327 2.332935 2.342915 4.864034 4.499289 20 C 7.394563 4.108449 2.353275 4.133119 4.651438 21 C 5.946697 3.789753 6.065026 4.199611 1.341273 22 C 1.711199 6.000756 10.140762 5.128622 5.859899 23 C 7.488710 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628535 11.122760 5.182870 6.602943 25 C 7.064421 5.350643 6.575792 4.015616 2.087523 26 C 4.701110 8.714822 12.425157 6.547427 7.725062 27 C 4.970870 8.057687 11.064628 4.905000 6.688830 28 C 6.075239 9.989747 13.528781 7.469774 8.744408 29 C 6.288260 9.420001 12.285291 6.074863 7.840402 30 C 6.762081 10.311621 13.470134 7.270903 8.800242 31 C 8.186765 11.701679 14.729310 8.496095 10.037706 32 H 2.769127 2.337694 6.065941 3.302334 4.099988 33 H 3.271435 3.889746 7.435385 2.588337 2.072547 34 H 3.395933 2.303302 6.348266 3.352709 2.058610 35 H 4.378575 4.951419 6.934963 2.524536 5.185752 36 H 4.785609 3.907376 5.443349 3.099043 5.164636 37 H 3.825312 4.602788 7.062292 3.843020 5.932343 38 H 5.198598 4.597106 6.384810 0.976462 2.440519 39 H 6.457114 4.490757 4.496051 2.322140 3.853685 40 H 6.932531 2.570384 2.607621 5.836781 5.200681 41 H 8.350054 5.192312 2.596309 4.753919 5.448802 42 H 5.850973 3.412639 6.090051 4.873474 2.130943 43 H 2.446807 6.810679 11.100105 6.172378 6.682422 44 H 7.999570 6.352469 7.067400 4.610144 3.128699 45 H 4.432395 8.686004 12.661088 7.041722 7.965094 46 H 4.899610 7.440493 10.142797 3.980813 6.039769 47 H 6.775535 10.846012 14.521421 8.507394 9.647262 48 H 7.111892 9.900019 12.406591 6.233182 8.151611 6 7 8 9 10 6 N 0.000000 7 N 5.084521 0.000000 8 N 6.954675 2.253119 0.000000 9 N 7.606856 10.686842 12.684598 0.000000 10 C 3.225049 2.970197 4.486081 10.372406 0.000000 11 C 2.493216 4.448519 5.927834 10.042244 1.560042 12 C 3.574510 2.424895 3.605097 10.418758 1.545763 13 C 4.665273 3.410806 4.381633 11.814033 1.533405 14 C 3.019219 5.375896 7.007236 10.087726 2.549315 15 C 1.297799 4.884255 6.486098 8.865857 2.552793 16 C 5.516063 4.292827 4.648318 12.914420 2.574927 17 C 5.491360 3.696593 4.702684 12.206110 2.546351 18 C 1.376179 5.981984 7.749346 6.861572 4.432246 19 C 6.845842 5.213179 5.191362 14.210646 3.864400 20 C 6.826385 4.720849 5.237964 13.559315 3.841438 21 C 6.047919 2.196903 1.322916 12.271520 3.592772 22 C 2.313636 6.461950 7.933931 7.770537 4.805818 23 C 7.388277 5.367061 5.445430 14.481180 4.329588 24 C 2.452006 6.698618 8.599606 5.392197 5.541391 25 C 6.393936 1.322884 1.352374 11.729621 4.116152 26 C 3.740933 7.871616 9.663144 4.830546 6.827423 27 C 2.827275 6.511962 8.592544 4.832111 5.603625 28 C 4.874851 8.731751 10.591296 3.508914 7.926352 29 C 4.211899 7.523664 9.620597 3.510230 6.895697 30 C 5.068024 8.580333 10.576074 2.591130 7.960853 31 C 6.462642 9.712763 11.714675 1.162478 9.278432 32 H 3.327775 4.960947 6.080583 10.932832 2.142672 33 H 2.957540 2.728607 4.163990 9.442388 2.158854 34 H 4.052712 3.300425 3.916868 11.098589 2.193349 35 H 2.786637 5.283351 7.156325 9.301358 2.825794 36 H 4.056742 5.498588 6.956646 11.050942 2.763862 37 H 3.253721 6.380988 7.967310 10.130971 3.498647 38 H 3.779315 1.924605 4.053502 9.705151 1.932045 39 H 5.262967 3.549460 4.946775 11.503283 2.706995 40 H 7.578357 6.047565 5.742868 15.050586 4.727331 41 H 7.568405 5.299460 5.827943 13.969133 4.711577 42 H 6.398542 3.226009 2.151714 12.878696 4.001151 43 H 3.357428 7.319003 8.674758 7.741890 5.824657 44 H 7.098085 2.102355 2.148974 11.892323 4.950476 45 H 4.104279 8.276889 9.910878 5.632042 7.117914 46 H 2.445612 5.776024 7.936553 5.652444 4.823352 47 H 5.841743 9.677769 11.461635 3.490392 8.904974 48 H 4.841545 7.667878 9.824842 3.492911 7.224387 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900684 3.069017 0.000000 15 C 1.504463 2.902762 3.869409 2.485249 0.000000 16 C 3.157133 3.097550 1.394962 3.822140 4.485581 17 C 3.566687 3.637830 1.396221 3.624630 4.913288 18 C 3.671561 4.440633 5.902385 4.274311 2.218422 19 C 4.436255 4.400037 2.450182 4.840654 5.823008 20 C 4.740656 4.802541 2.440860 4.679548 6.165779 21 C 4.893964 2.531337 3.604564 6.108631 5.428068 22 C 3.911239 4.570745 6.186448 4.755026 2.436641 23 C 5.068376 5.084473 2.796288 5.177994 6.524048 24 C 4.936317 5.562519 7.038339 5.324936 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141966 26 C 6.165913 6.696843 8.332080 6.600547 4.727166 27 C 5.215390 5.817248 7.052332 5.366756 4.118164 28 C 7.356753 7.825388 9.435248 7.674160 5.974062 29 C 6.577241 7.084498 8.321760 6.637840 5.503195 30 C 7.538501 7.999610 9.435861 7.695182 6.303438 31 C 8.912708 9.321972 10.734799 9.000612 7.713838 32 H 1.094529 2.815315 2.630518 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145816 2.576954 34 H 2.761204 1.090013 2.831088 4.230369 3.117176 35 H 2.163891 4.179226 3.540488 1.090952 2.740788 36 H 2.170751 4.235653 2.695541 1.093017 3.440418 37 H 2.163320 4.699203 4.010180 1.093050 2.718604 38 H 3.219251 2.407960 2.730383 3.777452 3.744232 39 H 3.755431 3.871271 2.129542 3.635113 4.939401 40 H 5.147263 5.084137 3.426236 5.618047 6.463667 41 H 5.624589 5.710977 3.426277 5.385972 7.023880 42 H 5.083038 2.871313 3.912430 6.384231 5.611321 43 H 4.945783 5.447441 7.187883 5.796368 3.496764 44 H 6.481319 4.457013 5.009794 7.273819 6.979391 45 H 6.352767 6.870000 8.599355 6.909080 4.857623 46 H 4.561167 5.220545 6.206711 4.603952 3.709171 47 H 8.296814 8.726590 10.419219 8.650219 6.871337 48 H 7.040630 7.519375 8.571962 6.966055 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636844 6.811435 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146036 2.424377 0.000000 21 C 3.733844 4.287331 6.818551 4.491419 4.968077 22 C 6.653082 7.288286 1.372841 8.005450 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910823 7.791055 1.469612 9.261219 9.159361 25 C 4.869840 4.320256 7.246777 5.536081 5.045455 26 C 9.122229 9.148238 2.509674 10.487181 10.513424 27 C 8.110649 7.571606 2.480084 9.410853 8.942274 28 C 10.317365 10.141867 3.778319 11.674601 11.519786 29 C 9.431092 8.739443 3.759510 10.714056 10.099481 30 C 10.461357 9.964240 4.270470 11.783226 11.337527 31 C 11.806503 11.181519 5.699102 13.113768 12.544867 32 H 2.737058 3.849679 4.306281 3.965772 4.815739 33 H 4.135068 4.487946 3.618207 5.466190 5.743632 34 H 2.891707 4.126895 4.774101 4.169122 5.121119 35 H 4.555596 3.838183 4.085084 5.574599 4.989613 36 H 3.359754 2.996229 5.340802 4.140521 3.838748 37 H 4.536601 4.625540 4.294857 5.497343 5.570173 38 H 4.016867 2.900670 4.922066 5.071811 4.220004 39 H 3.351164 1.084190 6.602247 3.866676 2.148881 40 H 2.152527 3.865917 8.647431 1.083412 3.410466 41 H 3.841755 2.165523 8.915040 3.399936 1.084103 42 H 3.662448 4.779947 7.091287 4.347825 5.340078 43 H 7.571440 8.327541 2.219110 8.913152 9.580148 44 H 5.756534 4.869186 7.952476 6.317576 5.499395 45 H 9.245062 9.539788 2.743335 10.612918 10.879468 46 H 7.347853 6.611928 2.666418 8.602726 7.970679 47 H 11.248759 11.171926 4.654449 12.614980 12.548752 48 H 9.771327 8.822294 4.627364 10.999168 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866327 0.000000 23 C 5.035103 8.843293 0.000000 24 C 7.812756 2.537657 9.795539 0.000000 25 C 2.088218 7.656711 5.589198 7.941017 0.000000 26 C 8.862191 3.026627 11.096593 1.402550 9.064228 27 C 7.970241 3.773517 9.753590 1.402124 7.743834 28 C 9.899410 4.409308 12.200118 2.423994 9.888218 29 C 9.106659 4.955320 10.987191 2.424555 8.688612 30 C 10.014731 5.216016 12.155829 2.801069 9.721343 31 C 11.241195 6.621021 13.425775 4.229720 10.797903 32 H 4.930320 4.212157 4.836418 5.685530 6.023365 33 H 3.204258 3.815496 6.126466 4.642706 3.869749 34 H 2.645209 4.589959 5.111003 6.037949 4.133856 35 H 6.389542 4.861606 5.729199 4.885444 6.511150 36 H 6.128656 5.779459 4.317188 6.388258 6.558666 37 H 6.990748 4.636524 5.931927 5.352000 7.578437 38 H 3.677784 5.656128 5.121141 5.612105 3.142318 39 H 4.678432 7.270157 3.372959 7.412475 4.269609 40 H 4.999989 8.506789 2.161903 9.977069 6.282070 41 H 5.756049 9.426840 2.144175 9.832046 5.514581 42 H 1.081217 6.932747 5.129916 8.201151 3.147972 43 H 7.601878 1.080651 9.814577 2.947165 8.461395 44 H 3.133818 8.477065 6.176578 8.506098 1.081398 45 H 9.018623 2.730279 11.340675 2.164135 9.447493 46 H 7.359764 4.036573 8.847536 2.145799 7.026602 47 H 10.755816 5.070229 13.190920 3.407444 10.804926 48 H 9.430173 5.897185 11.140163 3.408206 8.785235 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805279 6.136967 8.072388 7.515528 8.387992 33 H 5.723024 4.951023 6.824007 6.188700 7.029362 34 H 7.064756 6.497810 8.284462 7.805268 8.616579 35 H 6.221841 4.672653 7.160924 5.858504 7.009822 36 H 7.681636 6.353257 8.739085 7.592276 8.704855 37 H 6.510036 5.542089 7.606002 6.792121 7.733693 38 H 6.935845 5.266476 7.790167 6.342427 7.536064 39 H 8.799226 7.013707 9.684893 8.089058 9.373501 40 H 11.144206 10.235122 12.380577 11.565751 12.578994 41 H 11.211395 9.484421 12.144824 10.563650 11.854731 42 H 9.182216 8.519804 10.299982 9.712284 10.546032 43 H 2.919665 4.319346 4.254878 5.319400 5.297116 44 H 9.628484 8.158881 10.340822 8.982235 10.048118 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346598 3.260653 0.000000 34 H 9.978192 2.602793 1.779958 0.000000 35 H 8.251222 3.058823 4.252128 4.736965 0.000000 36 H 9.983267 2.498964 4.712838 4.525486 1.776459 37 H 9.042113 2.476302 4.854057 4.871675 1.774444 38 H 8.703392 4.031755 2.589335 3.459933 3.477966 39 H 10.522041 4.307739 4.524260 4.585401 3.528856 40 H 13.936283 4.492663 6.144199 4.648946 6.446954 41 H 12.999027 5.794681 6.597299 6.122058 5.549809 42 H 11.818859 4.889790 3.589304 2.545014 6.822222 43 H 6.631452 5.145564 4.654392 5.370179 5.918750 44 H 11.027769 6.955229 4.763434 5.186011 7.107041 45 H 4.580329 6.837415 5.915423 7.075685 6.690379 46 H 4.597038 5.568314 4.474386 5.998661 3.809695 47 H 2.673508 8.950708 7.707166 9.120126 8.182306 48 H 2.674383 8.044789 6.687169 8.335647 6.072899 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978524 4.812852 0.000000 39 H 3.147069 4.691989 2.415591 0.000000 40 H 4.946902 6.145422 6.049637 4.949997 0.000000 41 H 4.506561 6.274901 4.770414 2.500501 4.298466 42 H 6.392506 7.163942 4.507651 5.346104 4.635662 43 H 6.816074 5.598825 6.649534 8.330689 9.346456 44 H 7.242018 8.324912 3.666386 4.653240 7.098191 45 H 7.995435 6.727334 7.455598 9.302912 11.180931 46 H 5.518143 4.924138 4.365739 5.997825 9.479409 47 H 9.726721 8.522546 8.817002 10.741551 13.283016 48 H 7.835575 7.201569 6.436664 8.065916 11.908732 41 42 43 44 45 41 H 0.000000 42 H 6.217512 0.000000 43 H 10.472024 7.596065 0.000000 44 H 5.778464 4.165007 9.283874 0.000000 45 H 11.649224 9.215958 2.257411 10.094330 0.000000 46 H 8.466161 7.973188 4.789495 7.416629 4.295727 47 H 13.195569 11.109106 4.704661 11.264572 2.453956 48 H 10.508248 10.125078 6.341303 8.960119 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468886777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2340 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3319 520. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002605 -0.000001569 2 9 0.000000381 -0.000001862 -0.000000252 3 9 -0.000000234 0.000001121 0.000000330 4 8 -0.000000290 0.000001166 0.000000517 5 7 -0.000000088 -0.000000746 0.000002683 6 7 0.000000373 -0.000000139 -0.000000990 7 7 -0.000000164 0.000000281 0.000002931 8 7 0.000000032 -0.000001050 0.000004440 9 7 -0.000000357 0.000001937 -0.000000592 10 6 -0.000000002 -0.000000027 0.000000180 11 6 -0.000000020 -0.000000191 -0.000001377 12 6 0.000000161 -0.000001124 0.000001052 13 6 -0.000000041 0.000000360 0.000000141 14 6 -0.000000057 0.000000853 -0.000002250 15 6 0.000000486 -0.000000845 -0.000001440 16 6 0.000000063 -0.000000644 -0.000000076 17 6 -0.000000289 0.000001592 0.000000524 18 6 0.000000046 -0.000000907 -0.000001706 19 6 0.000000012 -0.000000381 -0.000000080 20 6 -0.000000450 0.000001838 0.000000564 21 6 0.000000172 -0.000001469 0.000003290 22 6 0.000000604 -0.000002216 -0.000001772 23 6 -0.000000089 0.000000870 0.000000326 24 6 0.000000117 -0.000000385 -0.000001170 25 6 -0.000000168 0.000000349 0.000004228 26 6 -0.000000017 -0.000001059 -0.000001557 27 6 -0.000000256 0.000000851 -0.000000561 28 6 0.000000048 -0.000000561 -0.000000998 29 6 -0.000000538 0.000001515 -0.000000754 30 6 -0.000000119 0.000000846 -0.000000926 31 6 0.000000079 0.000001590 -0.000000875 32 1 0.000000256 -0.000001120 -0.000001557 33 1 0.000000203 -0.000001157 0.000001167 34 1 0.000000346 -0.000002021 0.000000862 35 1 -0.000000246 0.000001639 -0.000001918 36 1 -0.000000163 0.000001249 -0.000002200 37 1 0.000000027 0.000000556 -0.000003250 38 1 -0.000000267 0.000001247 0.000001513 39 1 -0.000000464 0.000002342 0.000000676 40 1 0.000000251 -0.000001170 -0.000000210 41 1 -0.000000562 0.000002845 0.000000762 42 1 0.000000370 -0.000002367 0.000002923 43 1 0.000000644 -0.000003034 -0.000001774 44 1 -0.000000382 0.000000986 0.000004975 45 1 0.000000488 -0.000002036 -0.000001791 46 1 -0.000000183 0.000001490 -0.000000589 47 1 0.000000328 -0.000000990 -0.000001473 48 1 -0.000000442 0.000002583 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000064 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -6.28D-11 DEPred=-1.06D-11 R= 5.90D+00 Trust test= 5.90D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00188 0.00321 0.00362 0.00566 Eigenvalues --- 0.00568 0.00972 0.01246 0.01508 0.01597 Eigenvalues --- 0.01825 0.01949 0.01972 0.02073 0.02082 Eigenvalues --- 0.02136 0.02146 0.02168 0.02177 0.02196 Eigenvalues --- 0.02202 0.02209 0.02211 0.02240 0.02253 Eigenvalues --- 0.02261 0.02274 0.02279 0.02312 0.02483 Eigenvalues --- 0.02520 0.02643 0.02895 0.03234 0.03884 Eigenvalues --- 0.04857 0.04970 0.05505 0.05621 0.05694 Eigenvalues --- 0.05776 0.05871 0.06402 0.06563 0.06793 Eigenvalues --- 0.07549 0.08218 0.08268 0.09364 0.12399 Eigenvalues --- 0.14624 0.14769 0.15818 0.15974 0.16001 Eigenvalues --- 0.16004 0.16005 0.16005 0.16011 0.16025 Eigenvalues --- 0.16083 0.16094 0.16139 0.16995 0.17312 Eigenvalues --- 0.17726 0.18929 0.20318 0.21993 0.22360 Eigenvalues --- 0.22782 0.23165 0.23471 0.23978 0.24273 Eigenvalues --- 0.24463 0.24752 0.24961 0.25012 0.25128 Eigenvalues --- 0.25178 0.25736 0.25833 0.26692 0.27367 Eigenvalues --- 0.28592 0.28803 0.29635 0.30560 0.31290 Eigenvalues --- 0.32572 0.33036 0.34190 0.34453 0.34490 Eigenvalues --- 0.34536 0.34701 0.34821 0.35145 0.35309 Eigenvalues --- 0.35407 0.35424 0.35467 0.35513 0.35559 Eigenvalues --- 0.35623 0.35640 0.35827 0.35960 0.36018 Eigenvalues --- 0.36516 0.41452 0.42406 0.42512 0.42768 Eigenvalues --- 0.43001 0.44898 0.45042 0.45829 0.46284 Eigenvalues --- 0.46754 0.47203 0.47605 0.47705 0.47912 Eigenvalues --- 0.48748 0.49086 0.49277 0.50118 0.52933 Eigenvalues --- 0.53552 0.54314 0.56140 0.57044 0.61248 Eigenvalues --- 0.64373 0.66393 1.26810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.89611912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48323504D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.560334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706892 2.571202 2 9 0 -3.564567 -1.105329 1.741163 3 9 0 -7.000132 -1.093523 -1.430097 4 8 0 -0.861770 0.275507 -1.258422 5 7 0 -2.122316 2.034144 0.721384 6 7 0 1.547178 -1.025368 0.236483 7 7 0 -1.818841 2.733235 -0.392149 8 7 0 -3.501185 3.733157 0.724283 9 7 0 8.640355 0.951368 -1.672343 10 6 0 -1.551567 -0.213993 -0.138216 11 6 0 -0.886393 -1.566798 0.263272 12 6 0 -1.423464 0.801866 1.019802 13 6 0 -3.028292 -0.454893 -0.473745 14 6 0 -0.802933 -2.518171 -0.931513 15 6 0 0.476650 -1.387754 0.874392 16 6 0 -3.962203 -0.885180 0.468901 17 6 0 -3.505771 -0.253398 -1.770220 18 6 0 2.647603 -0.971225 1.061105 19 6 0 -5.297946 -1.106811 0.179759 20 6 0 -4.837863 -0.462814 -2.111790 21 6 0 -3.127378 2.640786 1.370114 22 6 0 2.399823 -1.308839 2.368512 23 6 0 -5.713303 -0.886413 -1.124694 24 6 0 3.942198 -0.567592 0.494656 25 6 0 -2.675532 3.740233 -0.346774 26 6 0 5.121643 -0.596087 1.253103 27 6 0 4.007564 -0.140691 -0.839298 28 6 0 6.330156 -0.206216 0.701570 29 6 0 5.211367 0.250822 -1.402151 30 6 0 6.381980 0.221116 -0.632904 31 6 0 7.627038 0.623657 -1.206350 32 1 0 -1.531036 -2.011386 1.027976 33 1 0 -0.364676 1.030354 1.166982 34 1 0 -1.837370 0.404568 1.946606 35 1 0 -0.144501 -2.104933 -1.696940 36 1 0 -1.792987 -2.678355 -1.366049 37 1 0 -0.405624 -3.485368 -0.613028 38 1 0 -1.054410 1.230748 -1.320738 39 1 0 -2.797407 0.069879 -2.524661 40 1 0 -5.986397 -1.439305 0.947395 41 1 0 -5.196557 -0.303430 -3.122341 42 1 0 -3.542008 2.262136 2.294093 43 1 0 3.082637 -1.341111 3.205488 44 1 0 -2.695554 4.502752 -1.113317 45 1 0 5.102651 -0.931885 2.284662 46 1 0 3.095862 -0.120038 -1.425725 47 1 0 7.237104 -0.232864 1.296044 48 1 0 5.251818 0.581149 -2.434706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602948 4.267238 6.291518 0.000000 5 N 5.065137 3.602267 6.180959 2.932816 0.000000 6 N 2.560107 5.329201 8.708538 3.119302 4.802179 7 N 5.923226 4.725796 6.524353 2.776120 1.349364 8 N 7.145657 4.944595 6.338835 4.780479 2.188135 9 N 9.346872 12.839086 15.775458 9.535119 11.078692 10 C 3.854541 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662753 2.956700 6.379163 2.404758 1.447742 13 C 5.009913 2.369910 4.134969 2.417233 2.905930 14 C 3.915665 4.094623 6.378361 2.813355 5.019602 15 C 1.747746 4.142763 7.829400 3.017731 4.299700 16 C 5.223070 1.351011 3.588678 3.734103 3.459969 17 C 6.249381 3.613731 3.609994 2.744525 3.654434 18 C 2.535797 6.250721 9.964930 4.387510 5.647988 19 C 6.529318 2.332935 2.342915 4.864033 4.499287 20 C 7.394558 4.108449 2.353275 4.133118 4.651437 21 C 5.946688 3.789748 6.065020 4.199610 1.341273 22 C 1.711199 6.000744 10.140756 5.128625 5.859889 23 C 7.488702 3.588611 1.338691 4.990521 4.983256 24 C 3.976587 7.628529 11.122763 5.182876 6.602936 25 C 7.064418 5.350639 6.575785 4.015615 2.087523 26 C 4.701110 8.714802 12.425153 6.547417 7.725010 27 C 4.970871 8.057696 11.064642 4.905029 6.688876 28 C 6.075239 9.989729 13.528780 7.469767 8.744363 29 C 6.288262 9.420010 12.285307 6.074889 7.840443 30 C 6.762083 10.311617 13.470142 7.270912 8.800240 31 C 8.186767 11.701676 14.729320 8.496104 10.037705 32 H 2.769125 2.337696 6.065938 3.302333 4.099990 33 H 3.271435 3.889746 7.435385 2.588336 2.072547 34 H 3.395921 2.303303 6.348268 3.352709 2.058610 35 H 4.378578 4.951425 6.934972 2.524533 5.185750 36 H 4.785609 3.907386 5.443359 3.099039 5.164637 37 H 3.825315 4.602795 7.062299 3.843017 5.932344 38 H 5.198599 4.597105 6.384810 0.976462 2.440519 39 H 6.457113 4.490757 4.496051 2.322139 3.853686 40 H 6.932520 2.570384 2.607621 5.836781 5.200678 41 H 8.350050 5.192312 2.596309 4.753918 5.448801 42 H 5.850961 3.412633 6.090046 4.873473 2.130943 43 H 2.446806 6.810665 11.100098 6.172382 6.682413 44 H 7.999568 6.352465 7.067392 4.610143 3.128699 45 H 4.432395 8.685973 12.661078 7.041702 7.965005 46 H 4.899612 7.440516 10.142819 3.980866 6.039864 47 H 6.775534 10.845986 14.521414 8.507380 9.647192 48 H 7.111894 9.900037 12.406613 6.233220 8.151684 6 7 8 9 10 6 N 0.000000 7 N 5.084522 0.000000 8 N 6.954673 2.253119 0.000000 9 N 7.606856 10.686848 12.684603 0.000000 10 C 3.225050 2.970197 4.486079 10.372410 0.000000 11 C 2.493216 4.448519 5.927832 10.042245 1.560042 12 C 3.574505 2.424895 3.605097 10.418755 1.545763 13 C 4.665275 3.410805 4.381628 11.814039 1.533404 14 C 3.019221 5.375895 7.007234 10.087726 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516063 4.292824 4.648312 12.914422 2.574927 17 C 5.491364 3.696591 4.702679 12.206122 2.546351 18 C 1.376179 5.981981 7.749338 6.861573 4.432245 19 C 6.845843 5.213176 5.191354 14.210651 3.864400 20 C 6.826390 4.720846 5.237957 13.559328 3.841438 21 C 6.047915 2.196904 1.322916 12.271520 3.592770 22 C 2.313635 6.461945 7.933921 7.770540 4.805815 23 C 7.388280 5.367057 5.445421 14.481189 4.329588 24 C 2.452006 6.698616 8.599600 5.392199 5.541391 25 C 6.393937 1.322884 1.352374 11.729629 4.116151 26 C 3.740936 7.871566 9.663082 4.830547 6.827408 27 C 2.827271 6.512019 8.592601 4.832112 5.603645 28 C 4.874853 8.731709 10.591243 3.508915 7.926339 29 C 4.211896 7.523717 9.620652 3.510231 6.895714 30 C 5.068024 8.580337 10.576074 2.591131 7.960855 31 C 6.462642 9.712768 11.714677 1.162478 9.278435 32 H 3.327775 4.960949 6.080583 10.932832 2.142672 33 H 2.957534 2.728606 4.163991 9.442382 2.158854 34 H 4.052703 3.300425 3.916868 11.098581 2.193349 35 H 2.786639 5.283348 7.156322 9.301358 2.825794 36 H 4.056744 5.498586 6.956645 11.050942 2.763863 37 H 3.253721 6.380987 7.967309 10.130968 3.498647 38 H 3.779319 1.924604 4.053501 9.705160 1.932045 39 H 5.262974 3.549460 4.946772 11.503298 2.706995 40 H 7.578357 6.047561 5.742859 15.050589 4.727331 41 H 7.568411 5.299457 5.827936 13.969149 4.711576 42 H 6.398536 3.226009 2.151714 12.878692 4.001149 43 H 3.357428 7.319001 8.674750 7.741895 5.824654 44 H 7.098087 2.102355 2.148974 11.892336 4.950476 45 H 4.104286 8.276803 9.910771 5.632041 7.117888 46 H 2.445604 5.776136 7.936666 5.652445 4.823391 47 H 5.841746 9.677701 11.461548 3.490392 8.904954 48 H 4.841540 7.667969 9.824939 3.492912 7.224415 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913289 18 C 3.671562 4.440624 5.902385 4.274314 2.218421 19 C 4.436256 4.400037 2.450182 4.840661 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893963 2.531337 3.604561 6.108630 5.428065 22 C 3.911239 4.570735 6.186443 4.755028 2.436640 23 C 5.068376 5.084473 2.796288 5.178000 6.524048 24 C 4.936318 5.562510 7.038340 5.324939 3.581464 25 C 5.633627 3.474077 4.211846 6.558671 6.141967 26 C 6.165917 6.696800 8.332069 6.600572 4.727168 27 C 5.215386 5.817279 7.052349 5.366731 4.118162 28 C 7.356756 7.825351 9.435240 7.674180 5.974063 29 C 6.577237 7.084525 8.321776 6.637818 5.503193 30 C 7.538502 7.999605 9.435865 7.695183 6.303438 31 C 8.912709 9.321968 10.734804 9.000612 7.713838 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463061 4.145814 2.576953 34 H 2.761205 1.090013 2.831090 4.230370 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718604 38 H 3.219251 2.407959 2.730383 3.777449 3.744234 39 H 3.755431 3.871271 2.129542 3.635113 4.939403 40 H 5.147264 5.084137 3.426236 5.618056 6.463665 41 H 5.624588 5.710977 3.426277 5.385976 7.023881 42 H 5.083037 2.871313 3.912427 6.384231 5.611316 43 H 4.945782 5.447432 7.187878 5.796370 3.496763 44 H 6.481319 4.457013 5.009791 7.273817 6.979393 45 H 6.352776 6.869930 8.599335 6.909125 4.857629 46 H 4.561159 5.220614 6.206742 4.603899 3.709166 47 H 8.296818 8.726536 10.419204 8.650250 6.871339 48 H 7.040625 7.519424 8.571988 6.966016 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733839 4.287328 6.818541 4.491413 4.968073 22 C 6.653073 7.288285 1.372840 8.005442 8.554119 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910820 7.791060 1.469612 9.261218 9.159367 25 C 4.869836 4.320253 7.246773 5.536076 5.045450 26 C 9.122215 9.148234 2.509675 10.487170 10.513421 27 C 8.110662 7.571626 2.480084 9.410865 8.942292 28 C 10.317353 10.141865 3.778320 11.674592 11.519786 29 C 9.431105 8.739463 3.759510 10.714069 10.099500 30 C 10.461358 9.964250 4.270471 11.783229 11.337537 31 C 11.806505 11.181529 5.699103 13.113772 12.544879 32 H 2.737057 3.849675 4.306280 3.965771 4.815735 33 H 4.135069 4.487945 3.618197 5.466190 5.743631 34 H 2.891709 4.126896 4.774086 4.169125 5.121121 35 H 4.555603 3.838188 4.085088 5.574607 4.989620 36 H 3.359764 2.996231 5.340805 4.140532 3.838753 37 H 4.536607 4.625542 4.294861 5.497350 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410465 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662444 4.779944 7.091274 4.347819 5.340075 43 H 7.571430 8.327539 2.219110 8.913142 9.580144 44 H 5.756529 4.869182 7.952475 6.317570 5.499389 45 H 9.245039 9.539777 2.743338 10.612899 10.879459 46 H 7.347879 6.611960 2.666417 8.602750 7.970707 47 H 11.248741 11.171918 4.654449 12.614966 12.548747 48 H 9.771348 8.822323 4.627364 10.999189 10.148685 21 22 23 24 25 21 C 0.000000 22 C 6.866315 0.000000 23 C 5.035097 8.843288 0.000000 24 C 7.812747 2.537657 9.795541 0.000000 25 C 2.088218 7.656705 5.589192 7.941014 0.000000 26 C 8.862131 3.026625 11.096587 1.402549 9.064172 27 C 7.970289 3.773519 9.753605 1.402124 7.743896 28 C 9.899359 4.409307 12.200115 2.423995 9.888170 29 C 9.106703 4.955322 10.987206 2.424555 8.688670 30 C 10.014728 5.216017 12.155836 2.801070 9.721347 31 C 11.241193 6.621023 13.425783 4.229721 10.797910 32 H 4.930321 4.212156 4.836415 5.685530 6.023365 33 H 3.204259 3.815488 6.126466 4.642694 3.869750 34 H 2.645209 4.589942 5.111005 6.037935 4.133856 35 H 6.389540 4.861609 5.729207 4.885449 6.511147 36 H 6.128657 5.779461 4.317196 6.388261 6.558664 37 H 6.990748 4.636528 5.931933 5.352002 7.578436 38 H 3.677783 5.656128 5.121141 5.612109 3.142318 39 H 4.678431 7.270158 3.372959 7.412483 4.269607 40 H 4.999983 8.506779 2.161903 9.977066 6.282063 41 H 5.756046 9.426839 2.144175 9.832054 5.514576 42 H 1.081217 6.932731 5.129911 8.201139 3.147973 43 H 7.601867 1.080651 9.814570 2.947166 8.461391 44 H 3.133819 8.477062 6.176571 8.506098 1.081399 45 H 9.018522 2.730275 11.340663 2.164136 9.447395 46 H 7.359862 4.036576 8.847560 2.145798 7.026721 47 H 10.755735 5.070227 13.190911 3.407444 10.804847 48 H 9.430254 5.897189 11.140186 3.408207 8.785337 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805284 6.136962 8.072392 7.515524 8.387992 33 H 5.722973 4.951059 6.823964 6.188729 7.029354 34 H 7.064709 6.497832 8.284422 7.805287 8.616568 35 H 6.221868 4.672627 7.160946 5.858481 7.009824 36 H 7.681660 6.353235 8.739105 7.592256 8.704856 37 H 6.510074 5.542048 7.606032 6.792085 7.733692 38 H 6.935820 5.266518 7.790147 6.342464 7.536071 39 H 8.799225 7.013731 9.684895 8.089081 9.373514 40 H 11.144193 10.235133 12.380566 11.565761 12.578995 41 H 11.211396 9.484441 12.144828 10.563671 11.854744 42 H 9.182154 8.519845 10.299928 9.712321 10.546024 43 H 2.919660 4.319352 4.254877 5.319406 5.297120 44 H 9.628430 8.158949 10.340775 8.982301 10.048126 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346591 3.260659 0.000000 34 H 9.978183 2.602798 1.779958 0.000000 35 H 8.251223 3.058822 4.252123 4.736964 0.000000 36 H 9.983268 2.498964 4.712837 4.525490 1.776459 37 H 9.042111 2.476302 4.854056 4.871676 1.774444 38 H 8.703400 4.031756 2.589332 3.459932 3.477963 39 H 10.522055 4.307736 4.524259 4.585402 3.528858 40 H 13.936285 4.492663 6.144199 4.648948 6.446962 41 H 12.999042 5.794677 6.597298 6.122060 5.549816 42 H 11.818853 4.889791 3.589305 2.545014 6.822221 43 H 6.631456 5.145561 4.654387 5.370163 5.918753 44 H 11.027780 6.955230 4.763434 5.186011 7.107038 45 H 4.580328 6.837425 5.915340 7.075611 6.690426 46 H 4.597038 5.568305 4.474466 5.998716 3.809634 47 H 2.673509 8.950714 7.707103 9.120068 8.182340 48 H 2.674384 8.044781 6.687222 8.335686 6.072857 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978521 4.812850 0.000000 39 H 3.147067 4.691988 2.415592 0.000000 40 H 4.946914 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500500 4.298466 42 H 6.392509 7.163942 4.507650 5.346103 4.635656 43 H 6.816075 5.598827 6.649536 8.330691 9.346443 44 H 7.242016 8.324910 3.666386 4.653238 7.098184 45 H 7.995478 6.727404 7.455554 9.302904 11.180910 46 H 5.518096 4.924056 4.365821 5.997861 9.479430 47 H 9.726752 8.522595 8.816967 10.741548 13.282999 48 H 7.835539 7.201508 6.436724 8.065948 11.908750 41 42 43 44 45 41 H 0.000000 42 H 6.217509 0.000000 43 H 10.472022 7.596049 0.000000 44 H 5.778458 4.165007 9.283873 0.000000 45 H 11.649220 9.215855 2.257397 10.094233 0.000000 46 H 8.466188 7.973275 4.789502 7.416757 4.295727 47 H 13.195569 11.109023 4.704656 11.264492 2.453954 48 H 10.508276 10.125149 6.341311 8.960232 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625712 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470683852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3375 2495. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000002459 -0.000001837 2 9 0.000000369 -0.000001862 -0.000000362 3 9 -0.000000229 0.000001111 0.000000329 4 8 -0.000000147 0.000001089 0.000000410 5 7 0.000000005 -0.000000931 0.000002400 6 7 0.000000117 -0.000000151 -0.000001178 7 7 -0.000000040 0.000000341 0.000003135 8 7 0.000000086 -0.000000702 0.000004370 9 7 -0.000000392 0.000001958 -0.000000570 10 6 0.000000083 0.000000081 0.000000247 11 6 0.000000103 -0.000000361 -0.000001196 12 6 0.000000211 -0.000001008 0.000001148 13 6 -0.000000131 0.000000312 0.000000074 14 6 -0.000000095 0.000000795 -0.000002280 15 6 0.000000103 -0.000000859 -0.000001302 16 6 0.000000062 -0.000000667 0.000000077 17 6 -0.000000350 0.000001581 0.000000457 18 6 0.000000116 -0.000001003 -0.000001334 19 6 0.000000137 -0.000000394 0.000000057 20 6 -0.000000405 0.000001854 0.000000562 21 6 0.000000198 -0.000001436 0.000003172 22 6 0.000000607 -0.000002253 -0.000001575 23 6 -0.000000164 0.000000898 0.000000184 24 6 0.000000124 -0.000000335 -0.000001198 25 6 -0.000000435 0.000000079 0.000004382 26 6 0.000000401 -0.000001054 -0.000001432 27 6 -0.000000133 0.000001019 -0.000000925 28 6 0.000000125 -0.000000504 -0.000001244 29 6 -0.000000304 0.000001569 -0.000000596 30 6 -0.000000173 0.000000848 -0.000000879 31 6 -0.000000195 0.000001431 -0.000000764 32 1 0.000000297 -0.000001051 -0.000001603 33 1 0.000000167 -0.000001189 0.000001188 34 1 0.000000318 -0.000002001 0.000000786 35 1 -0.000000225 0.000001656 -0.000001965 36 1 -0.000000150 0.000001267 -0.000002201 37 1 -0.000000006 0.000000576 -0.000003243 38 1 -0.000000320 0.000001304 0.000001492 39 1 -0.000000455 0.000002339 0.000000706 40 1 0.000000222 -0.000001183 -0.000000194 41 1 -0.000000580 0.000002837 0.000000748 42 1 0.000000293 -0.000002389 0.000003000 43 1 0.000000658 -0.000003059 -0.000001830 44 1 -0.000000363 0.000000929 0.000005022 45 1 0.000000473 -0.000002094 -0.000001779 46 1 -0.000000249 0.000001511 -0.000000614 47 1 0.000000257 -0.000001028 -0.000001499 48 1 -0.000000482 0.000002585 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005022 RMS 0.000001364 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 0.000000043 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= 4.68D-11 DEPred=-1.56D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00206 0.00303 0.00353 0.00558 Eigenvalues --- 0.00567 0.00971 0.01222 0.01502 0.01595 Eigenvalues --- 0.01825 0.01939 0.01972 0.02072 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02200 0.02209 0.02211 0.02239 0.02251 Eigenvalues --- 0.02261 0.02272 0.02278 0.02310 0.02479 Eigenvalues --- 0.02520 0.02641 0.02895 0.03265 0.03879 Eigenvalues --- 0.04850 0.04961 0.05500 0.05620 0.05693 Eigenvalues --- 0.05771 0.05873 0.06422 0.06553 0.06781 Eigenvalues --- 0.07509 0.08203 0.08268 0.09359 0.12324 Eigenvalues --- 0.14527 0.14645 0.15791 0.15973 0.16001 Eigenvalues --- 0.16004 0.16005 0.16005 0.16010 0.16025 Eigenvalues --- 0.16081 0.16090 0.16138 0.16990 0.17314 Eigenvalues --- 0.17679 0.18926 0.20353 0.21992 0.22359 Eigenvalues --- 0.22775 0.23115 0.23443 0.23888 0.24263 Eigenvalues --- 0.24427 0.24736 0.24960 0.25011 0.25118 Eigenvalues --- 0.25236 0.25731 0.25834 0.26657 0.27370 Eigenvalues --- 0.28583 0.28754 0.29633 0.30526 0.31300 Eigenvalues --- 0.32511 0.33001 0.34070 0.34452 0.34488 Eigenvalues --- 0.34531 0.34659 0.34813 0.35147 0.35312 Eigenvalues --- 0.35407 0.35421 0.35459 0.35517 0.35557 Eigenvalues --- 0.35611 0.35633 0.35813 0.35972 0.36014 Eigenvalues --- 0.36460 0.41442 0.42251 0.42502 0.42646 Eigenvalues --- 0.42986 0.44824 0.44930 0.45828 0.46294 Eigenvalues --- 0.46765 0.47206 0.47596 0.47720 0.47850 Eigenvalues --- 0.48738 0.49075 0.49255 0.50086 0.52865 Eigenvalues --- 0.53495 0.54292 0.56101 0.57032 0.61239 Eigenvalues --- 0.64407 0.66287 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.63558577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39795 0.60205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -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 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.391300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706915 2.571202 2 9 0 -3.564563 -1.105314 1.741171 3 9 0 -7.000140 -1.093519 -1.430075 4 8 0 -0.861771 0.275483 -1.258435 5 7 0 -2.122300 2.034145 0.721360 6 7 0 1.547172 -1.025371 0.236487 7 7 0 -1.818825 2.733223 -0.392181 8 7 0 -3.501149 3.733174 0.724254 9 7 0 8.640338 0.951421 -1.672325 10 6 0 -1.551566 -0.214003 -0.138222 11 6 0 -0.886397 -1.566807 0.263277 12 6 0 -1.423455 0.801865 1.019787 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802941 -2.518190 -0.931501 15 6 0 0.476647 -1.387764 0.874396 16 6 0 -3.962203 -0.885174 0.468909 17 6 0 -3.505776 -0.253414 -1.770219 18 6 0 2.647599 -0.971234 1.061107 19 6 0 -5.297948 -1.106801 0.179774 20 6 0 -4.837871 -0.462827 -2.111782 21 6 0 -3.127349 2.640804 1.370092 22 6 0 2.399823 -1.308859 2.368512 23 6 0 -5.713308 -0.886412 -1.124680 24 6 0 3.942192 -0.567591 0.494660 25 6 0 -2.675505 3.740231 -0.346810 26 6 0 5.121647 -0.596141 1.253090 27 6 0 4.007545 -0.140624 -0.839274 28 6 0 6.330157 -0.206257 0.701560 29 6 0 5.211346 0.250902 -1.402122 30 6 0 6.381969 0.221143 -0.632893 31 6 0 7.627023 0.623698 -1.206334 32 1 0 -1.531041 -2.011386 1.027984 33 1 0 -0.364665 1.030347 1.166963 34 1 0 -1.837362 0.404577 1.946594 35 1 0 -0.144505 -2.104962 -1.696929 36 1 0 -1.792995 -2.678371 -1.366037 37 1 0 -0.405639 -3.485388 -0.613007 38 1 0 -1.054405 1.230724 -1.320758 39 1 0 -2.797413 0.069853 -2.524665 40 1 0 -5.986398 -1.439285 0.947415 41 1 0 -5.196567 -0.303450 -3.122334 42 1 0 -3.541977 2.262169 2.294078 43 1 0 3.082638 -1.341134 3.205487 44 1 0 -2.695524 4.502742 -1.113360 45 1 0 5.102664 -0.931996 2.284631 46 1 0 3.095835 -0.119930 -1.425687 47 1 0 7.237114 -0.232948 1.296020 48 1 0 5.251787 0.581281 -2.434661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065155 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119298 4.802163 7 N 5.923244 4.725798 6.524355 2.776119 1.349364 8 N 7.145674 4.944605 6.338852 4.780482 2.188135 9 N 9.346871 12.839070 15.775456 9.535108 11.078646 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662770 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223071 1.351011 3.588678 3.734103 3.459972 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964929 4.387512 5.647978 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946705 3.789757 6.065032 4.199613 1.341273 22 C 1.711199 6.000740 10.140756 5.128633 5.859895 23 C 7.488703 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122762 5.182873 6.602914 25 C 7.064436 5.350645 6.575794 4.015616 2.087523 26 C 4.701109 8.714799 12.425155 6.547425 7.725018 27 C 4.970870 8.057677 11.064637 4.905006 6.688811 28 C 6.075239 9.989724 13.528781 7.469771 8.744359 29 C 6.288261 9.419989 12.285302 6.074866 7.840375 30 C 6.762082 10.311603 13.470140 7.270902 8.800202 31 C 8.186766 11.701661 14.729318 8.496093 10.037662 32 H 2.769123 2.337694 6.065936 3.302333 4.099991 33 H 3.271454 3.889745 7.435385 2.588338 2.072547 34 H 3.395938 2.303301 6.348264 3.352709 2.058610 35 H 4.378569 4.951427 6.934981 2.524533 5.185750 36 H 4.785603 3.907391 5.443364 3.099033 5.164637 37 H 3.825301 4.602794 7.062300 3.843017 5.932344 38 H 5.198613 4.597106 6.384812 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853686 40 H 6.932518 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412646 6.090061 4.873477 2.130943 43 H 2.446807 6.810662 11.100098 6.172392 6.682422 44 H 7.999586 6.352470 7.067402 4.610143 3.128699 45 H 4.432395 8.685978 12.661082 7.041719 7.965043 46 H 4.899611 7.440489 10.142811 3.980826 6.039767 47 H 6.775534 10.845986 14.521418 8.507390 9.647205 48 H 7.111893 9.900011 12.406606 6.233187 8.151591 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686799 12.684536 0.000000 10 C 3.225044 2.970196 4.486084 10.372396 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574490 2.424895 3.605097 10.418722 1.545763 13 C 4.665271 3.410806 4.381639 11.814030 1.533405 14 C 3.019228 5.375893 7.007240 10.087742 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516058 4.292826 4.648324 12.914411 2.574927 17 C 5.491364 3.696592 4.702691 12.206117 2.546351 18 C 1.376179 5.981972 7.749324 6.861572 4.432243 19 C 6.845840 5.213177 5.191369 14.210643 3.864400 20 C 6.826390 4.720847 5.237972 13.559326 3.841438 21 C 6.047897 2.196904 1.322916 12.271462 3.592775 22 C 2.313636 6.461954 7.933924 7.770538 4.805819 23 C 7.388279 5.367059 5.445437 14.481185 4.329588 24 C 2.452006 6.698595 8.599571 5.392198 5.541384 25 C 6.393919 1.322884 1.352374 11.729567 4.116153 26 C 3.740934 7.871577 9.663087 4.830547 6.827411 27 C 2.827273 6.511949 8.592522 4.832112 5.603622 28 C 4.874852 8.731708 10.591233 3.508915 7.926339 29 C 4.211897 7.523643 9.620565 3.510231 6.895692 30 C 5.068024 8.580298 10.576021 2.591131 7.960843 31 C 6.462642 9.712723 11.714616 1.162478 9.278422 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957514 2.728608 4.163988 9.442344 2.158854 34 H 4.052690 3.300425 3.916868 11.098550 2.193348 35 H 2.786644 5.283347 7.156328 9.301373 2.825795 36 H 4.056749 5.498583 6.956653 11.050957 2.763861 37 H 3.253735 6.380986 7.967314 10.130998 3.498647 38 H 3.779310 1.924603 4.053503 9.705136 1.932045 39 H 5.262974 3.549459 4.946781 11.503295 2.706994 40 H 7.578353 6.047563 5.742874 15.050579 4.727331 41 H 7.568413 5.299458 5.827951 13.969151 4.711577 42 H 6.398519 3.226009 2.151714 12.878634 4.001155 43 H 3.357428 7.319012 8.674755 7.741892 5.824660 44 H 7.098070 2.102355 2.148974 11.892271 4.950477 45 H 4.104282 8.276845 9.910812 5.632042 7.117900 46 H 2.445608 5.776028 7.936552 5.652445 4.823355 47 H 5.841744 9.677718 11.461559 3.490392 8.904959 48 H 4.841543 7.667864 9.824819 3.492912 7.224384 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566687 3.637830 1.396221 3.624635 4.913291 18 C 3.671562 4.440616 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740657 4.802541 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570740 6.186446 4.755025 2.436640 23 C 5.068376 5.084472 2.796288 5.178004 6.524048 24 C 4.936318 5.562493 7.038336 5.324946 3.581464 25 C 5.633628 3.474077 4.211852 6.558673 6.141965 26 C 6.165915 6.696806 8.332072 6.600564 4.727167 27 C 5.215389 5.817229 7.052334 5.366759 4.118163 28 C 7.356754 7.825348 9.435240 7.674178 5.974062 29 C 6.577240 7.084475 8.321761 6.637846 5.503194 30 C 7.538503 7.999577 9.435857 7.695196 6.303438 31 C 8.912709 9.321937 10.734796 9.000627 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831087 4.230369 3.117168 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730384 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624589 5.710977 3.426277 5.385979 7.023883 42 H 5.083041 2.871313 3.912438 6.384239 5.611314 43 H 4.945782 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009796 7.273818 6.979392 45 H 6.352771 6.869959 8.599344 6.909101 4.857625 46 H 4.561165 5.220540 6.206718 4.603947 3.709169 47 H 8.296816 8.726545 10.419209 8.650240 6.871338 48 H 7.040629 7.519357 8.571966 6.966057 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811439 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287337 6.818527 4.491426 4.968084 22 C 6.653073 7.288289 1.372841 8.005440 8.554122 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791059 1.469612 9.261214 9.159367 25 C 4.869843 4.320260 7.246762 5.536084 5.045458 26 C 9.122215 9.148239 2.509674 10.487170 10.513426 27 C 8.110647 7.571617 2.480084 9.410853 8.942286 28 C 10.317351 10.141868 3.778320 11.674590 11.519790 29 C 9.431089 8.739453 3.759510 10.714057 10.099494 30 C 10.461348 9.964247 4.270470 11.783222 11.337536 31 C 11.806495 11.181525 5.699102 13.113764 12.544877 32 H 2.737054 3.849673 4.306280 3.965768 4.815733 33 H 4.135068 4.487946 3.618185 5.466190 5.743632 34 H 2.891705 4.126894 4.774078 4.169121 5.121118 35 H 4.555608 3.838196 4.085089 5.574614 4.989629 36 H 3.359769 2.996230 5.340807 4.140538 3.838755 37 H 4.536607 4.625543 4.294868 5.497351 5.570178 38 H 4.016868 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779955 7.091260 4.347835 5.340088 43 H 7.571430 8.327544 2.219110 8.913140 9.580148 44 H 5.756535 4.869188 7.952464 6.317577 5.499398 45 H 9.245045 9.539786 2.743336 10.612903 10.879467 46 H 7.347857 6.611943 2.666417 8.602733 7.970696 47 H 11.248743 11.171925 4.654449 12.614967 12.548753 48 H 9.771328 8.822308 4.627364 10.999173 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035110 8.843288 0.000000 24 C 7.812720 2.537657 9.795539 0.000000 25 C 2.088218 7.656712 5.589200 7.940989 0.000000 26 C 8.862135 3.026625 11.096590 1.402549 9.064181 27 C 7.970217 3.773518 9.753597 1.402124 7.743818 28 C 9.899349 4.409307 12.200116 2.423994 9.888164 29 C 9.106626 4.955320 10.987199 2.424555 8.688585 30 C 10.014681 5.216016 12.155833 2.801069 9.721299 31 C 11.241140 6.621022 13.425779 4.229721 10.797854 32 H 4.930326 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815495 6.126466 4.642673 3.869749 34 H 2.645209 4.589947 5.111001 6.037919 4.133856 35 H 6.389545 4.861604 5.729215 4.885454 6.511150 36 H 6.128665 5.779458 4.317201 6.388267 6.558666 37 H 6.990752 4.636523 5.931934 5.352017 7.578438 38 H 3.677784 5.656137 5.121142 5.612100 3.142318 39 H 4.678438 7.270164 3.372959 7.412484 4.269612 40 H 4.999995 8.506776 2.161903 9.977061 6.282072 41 H 5.756056 9.426843 2.144175 9.832056 5.514585 42 H 1.081217 6.932732 5.129926 8.201112 3.147972 43 H 7.601871 1.080651 9.814570 2.947165 8.461400 44 H 3.133818 8.477069 6.176580 8.506073 1.081399 45 H 9.018559 2.730277 11.340667 2.164135 9.447438 46 H 7.359760 4.036574 8.847548 2.145799 7.026606 47 H 10.755744 5.070228 13.190915 3.407444 10.804862 48 H 9.430149 5.897186 11.140175 3.408207 8.785217 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515527 8.387993 33 H 5.722980 4.950998 6.823960 6.188670 7.029321 34 H 7.064715 6.497788 8.284419 7.805242 8.616542 35 H 6.221857 4.672656 7.160941 5.858511 7.009836 36 H 7.681652 6.353260 8.739102 7.592281 8.704867 37 H 6.510065 5.542097 7.606033 6.792134 7.733717 38 H 6.935831 5.266476 7.790150 6.342421 7.536051 39 H 8.799232 7.013722 9.684900 8.089073 9.373512 40 H 11.144191 10.235121 12.380563 11.565749 12.578986 41 H 11.211402 9.484438 12.144833 10.563668 11.854746 42 H 9.182155 8.519777 10.299916 9.712248 10.545978 43 H 2.919662 4.319348 4.254877 5.319402 5.297117 44 H 9.628440 8.158867 10.340770 8.982211 10.048075 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346555 3.260658 0.000000 34 H 9.978154 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252119 4.736963 0.000000 36 H 9.983282 2.498965 4.712834 4.525490 1.776459 37 H 9.042139 2.476301 4.854054 4.871675 1.774444 38 H 8.703377 4.031755 2.589334 3.459932 3.477963 39 H 10.522053 4.307733 4.524260 4.585400 3.528865 40 H 13.936276 4.492660 6.144198 4.648945 6.446969 41 H 12.999043 5.794675 6.597300 6.122057 5.549825 42 H 11.818801 4.889798 3.589301 2.545015 6.822228 43 H 6.631453 5.145561 4.654396 5.370170 5.918748 44 H 11.027720 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837418 5.915375 7.075639 6.690400 46 H 4.597038 5.568312 4.474375 5.998652 3.809689 47 H 2.673509 8.950711 7.707114 9.120077 8.182327 48 H 2.674384 8.044787 6.687144 8.335626 6.072901 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691988 2.415593 0.000000 40 H 4.946921 6.145432 6.049638 4.949997 0.000000 41 H 4.506565 6.274906 4.770416 2.500501 4.298466 42 H 6.392520 7.163949 4.507652 5.346111 4.635672 43 H 6.816072 5.598821 6.649547 8.330698 9.346440 44 H 7.242016 8.324911 3.666386 4.653243 7.098193 45 H 7.995456 6.727371 7.455581 9.302916 11.180912 46 H 5.518137 4.924132 4.365750 5.997845 9.479413 47 H 9.726742 8.522583 8.816981 10.741557 13.282998 48 H 7.835576 7.201576 6.436662 8.065933 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596051 0.000000 44 H 5.778467 4.165007 9.283883 0.000000 45 H 11.649227 9.215888 2.257404 10.094278 0.000000 46 H 8.466181 7.973180 4.789497 7.416636 4.295727 47 H 13.195576 11.109029 4.704658 11.264509 2.453955 48 H 10.508271 10.125051 6.341306 8.960103 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473380775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2969 276. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000002471 -0.000001794 2 9 0.000000359 -0.000001873 -0.000000321 3 9 -0.000000273 0.000001105 0.000000292 4 8 -0.000000218 0.000001196 0.000000549 5 7 -0.000000035 -0.000000707 0.000002546 6 7 -0.000000152 -0.000000255 -0.000001284 7 7 -0.000000156 0.000000262 0.000003167 8 7 -0.000000106 -0.000000921 0.000004561 9 7 -0.000000491 0.000001902 -0.000000529 10 6 -0.000000128 0.000000048 0.000000183 11 6 0.000000145 -0.000000371 -0.000001267 12 6 0.000000191 -0.000001127 0.000001166 13 6 -0.000000117 0.000000296 0.000000260 14 6 -0.000000100 0.000000893 -0.000002210 15 6 0.000000107 -0.000000830 -0.000001379 16 6 0.000000203 -0.000000557 -0.000000219 17 6 -0.000000241 0.000001570 0.000000605 18 6 0.000000406 -0.000000953 -0.000001222 19 6 0.000000094 -0.000000413 0.000000019 20 6 -0.000000346 0.000001889 0.000000474 21 6 0.000000206 -0.000001534 0.000003188 22 6 0.000000403 -0.000002282 -0.000001541 23 6 -0.000000187 0.000000844 0.000000383 24 6 0.000000201 -0.000000342 -0.000001179 25 6 -0.000000120 0.000000226 0.000004116 26 6 0.000000244 -0.000001036 -0.000001445 27 6 -0.000000157 0.000000939 -0.000000812 28 6 0.000000075 -0.000000526 -0.000001095 29 6 -0.000000418 0.000001550 -0.000000772 30 6 -0.000000302 0.000000787 -0.000000798 31 6 0.000000236 0.000001598 -0.000000951 32 1 0.000000314 -0.000001076 -0.000001622 33 1 0.000000166 -0.000001179 0.000001157 34 1 0.000000369 -0.000001950 0.000000792 35 1 -0.000000237 0.000001621 -0.000001964 36 1 -0.000000127 0.000001247 -0.000002200 37 1 0.000000021 0.000000567 -0.000003268 38 1 -0.000000303 0.000001233 0.000001454 39 1 -0.000000494 0.000002357 0.000000656 40 1 0.000000235 -0.000001178 -0.000000205 41 1 -0.000000583 0.000002847 0.000000735 42 1 0.000000372 -0.000002372 0.000002898 43 1 0.000000649 -0.000003047 -0.000001819 44 1 -0.000000394 0.000001006 0.000004992 45 1 0.000000475 -0.000002030 -0.000001791 46 1 -0.000000279 0.000001478 -0.000000651 47 1 0.000000292 -0.000000983 -0.000001489 48 1 -0.000000444 0.000002553 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000054 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= -4.00D-11 DEPred=-2.39D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00174 0.00329 0.00368 0.00571 Eigenvalues --- 0.00597 0.00973 0.01261 0.01514 0.01598 Eigenvalues --- 0.01824 0.01951 0.01981 0.02073 0.02082 Eigenvalues --- 0.02137 0.02147 0.02170 0.02178 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02240 0.02253 Eigenvalues --- 0.02262 0.02277 0.02284 0.02311 0.02486 Eigenvalues --- 0.02521 0.02637 0.02896 0.03245 0.03889 Eigenvalues --- 0.04900 0.04982 0.05515 0.05625 0.05698 Eigenvalues --- 0.05785 0.05879 0.06452 0.06547 0.06807 Eigenvalues --- 0.07529 0.08227 0.08267 0.09375 0.12529 Eigenvalues --- 0.14639 0.15206 0.15830 0.15973 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16010 0.16027 Eigenvalues --- 0.16076 0.16094 0.16159 0.16988 0.17300 Eigenvalues --- 0.17823 0.18944 0.20420 0.21995 0.22377 Eigenvalues --- 0.22786 0.23263 0.23490 0.24013 0.24330 Eigenvalues --- 0.24521 0.24739 0.24965 0.25012 0.25147 Eigenvalues --- 0.25272 0.25744 0.25836 0.26672 0.27386 Eigenvalues --- 0.28607 0.28988 0.29638 0.30638 0.31404 Eigenvalues --- 0.32591 0.33048 0.34348 0.34458 0.34498 Eigenvalues --- 0.34572 0.34770 0.34815 0.35153 0.35402 Eigenvalues --- 0.35413 0.35435 0.35471 0.35525 0.35555 Eigenvalues --- 0.35631 0.35653 0.35909 0.35985 0.36036 Eigenvalues --- 0.36785 0.41374 0.42103 0.42525 0.42929 Eigenvalues --- 0.43045 0.44845 0.45465 0.45828 0.46531 Eigenvalues --- 0.46788 0.47411 0.47658 0.47720 0.48037 Eigenvalues --- 0.48768 0.49108 0.49327 0.50298 0.52902 Eigenvalues --- 0.53838 0.54525 0.56269 0.57061 0.61276 Eigenvalues --- 0.64386 0.66524 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.54339227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46469 0.53531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 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0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 0.00000 -0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 0.00000 2.09120 A76 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 -0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 -0.00000 -0.00000 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0.00000 0.00473 D25 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 -0.00000 -0.00000 -0.91715 D31 1.24912 -0.00000 -0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 -0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 -0.00000 -0.00000 -0.00000 -2.98774 D34 -0.82147 -0.00000 -0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 -0.00000 -0.00000 1.22743 D36 1.17938 -0.00000 -0.00000 -0.00000 -0.00000 1.17938 D37 -2.93754 -0.00000 -0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 -0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 -0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 -0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 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0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 -0.00000 0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 -0.00000 0.00000 -0.00000 -1.02609 D63 1.92640 -0.00000 -0.00001 -0.00000 -0.00001 1.92639 D64 -1.24223 -0.00000 -0.00001 -0.00000 -0.00001 -1.24224 D65 -2.17898 -0.00000 -0.00001 -0.00000 -0.00001 -2.17899 D66 0.93557 -0.00000 -0.00001 -0.00000 -0.00001 0.93556 D67 -0.11185 -0.00000 -0.00001 -0.00000 -0.00001 -0.11186 D68 3.00271 -0.00000 -0.00001 -0.00000 -0.00001 3.00270 D69 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 -0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 -0.00000 0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 -0.00000 0.00000 -0.00000 0.00750 D75 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 -0.00000 0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.962626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706894 2.571204 2 9 0 -3.564567 -1.105325 1.741165 3 9 0 -7.000133 -1.093525 -1.430094 4 8 0 -0.861770 0.275499 -1.258425 5 7 0 -2.122314 2.034145 0.721376 6 7 0 1.547176 -1.025367 0.236486 7 7 0 -1.818838 2.733232 -0.392160 8 7 0 -3.501175 3.733165 0.724272 9 7 0 8.640350 0.951382 -1.672340 10 6 0 -1.551567 -0.213995 -0.138216 11 6 0 -0.886394 -1.566799 0.263277 12 6 0 -1.423464 0.801867 1.019798 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802935 -2.518177 -0.931505 15 6 0 0.476649 -1.387755 0.874396 16 6 0 -3.962204 -0.885180 0.468902 17 6 0 -3.505771 -0.253404 -1.770221 18 6 0 2.647602 -0.971226 1.061107 19 6 0 -5.297946 -1.106810 0.179761 20 6 0 -4.837864 -0.462821 -2.111789 21 6 0 -3.127371 2.640794 1.370106 22 6 0 2.399824 -1.308842 2.368514 23 6 0 -5.713303 -0.886415 -1.124693 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675525 3.740233 -0.346787 26 6 0 5.121647 -0.596114 1.253095 27 6 0 4.007557 -0.140660 -0.839288 28 6 0 6.330159 -0.206240 0.701562 29 6 0 5.211359 0.250856 -1.402139 30 6 0 6.381977 0.221123 -0.632902 31 6 0 7.627034 0.623668 -1.206347 32 1 0 -1.531037 -2.011384 1.027982 33 1 0 -0.364675 1.030354 1.166978 34 1 0 -1.837372 0.404573 1.946602 35 1 0 -0.144501 -2.104943 -1.696933 36 1 0 -1.792989 -2.678360 -1.366041 37 1 0 -0.405628 -3.485374 -0.613016 38 1 0 -1.054409 1.230740 -1.320744 39 1 0 -2.797407 0.069870 -2.524662 40 1 0 -5.986398 -1.439302 0.947398 41 1 0 -5.196558 -0.303439 -3.122341 42 1 0 -3.542002 2.262149 2.294087 43 1 0 3.082639 -1.341115 3.205489 44 1 0 -2.695546 4.502749 -1.113333 45 1 0 5.102660 -0.931939 2.284646 46 1 0 3.095850 -0.119987 -1.425707 47 1 0 7.237112 -0.232910 1.296029 48 1 0 5.251806 0.581207 -2.434687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065144 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329200 8.708538 3.119300 4.802176 7 N 5.923232 4.725798 6.524354 2.776120 1.349364 8 N 7.145663 4.944601 6.338843 4.780481 2.188135 9 N 9.346872 12.839083 15.775457 9.535116 11.078681 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662759 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142763 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250720 9.964930 4.387510 5.647988 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946695 3.789754 6.065026 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128627 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628528 11.122763 5.182875 6.602933 25 C 7.064424 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714805 12.425155 6.547421 7.725021 27 C 4.970870 8.057690 11.064639 4.905019 6.688854 28 C 6.075239 9.989731 13.528781 7.469770 8.744370 29 C 6.288261 9.420004 12.285303 6.074879 7.840420 30 C 6.762083 10.311615 13.470141 7.270908 8.800232 31 C 8.186767 11.701674 14.729318 8.496100 10.037696 32 H 2.769124 2.337695 6.065939 3.302334 4.099990 33 H 3.271441 3.889746 7.435385 2.588337 2.072547 34 H 3.395929 2.303302 6.348266 3.352709 2.058610 35 H 4.378575 4.951424 6.934973 2.524534 5.185751 36 H 4.785607 3.907385 5.443359 3.099038 5.164636 37 H 3.825311 4.602792 7.062298 3.843018 5.932344 38 H 5.198603 4.597106 6.384810 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322139 3.853685 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850968 3.412641 6.090053 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172385 6.682419 44 H 7.999574 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041710 7.965030 46 H 4.899612 7.440506 10.142814 3.980848 6.039825 47 H 6.775535 10.845991 14.521417 8.507385 9.647208 48 H 7.111894 9.900028 12.406608 6.233206 8.151650 6 7 8 9 10 6 N 0.000000 7 N 5.084517 0.000000 8 N 6.954669 2.253119 0.000000 9 N 7.606857 10.686836 12.684585 0.000000 10 C 3.225048 2.970197 4.486082 10.372407 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574502 2.424895 3.605097 10.418748 1.545763 13 C 4.665274 3.410805 4.381634 11.814037 1.533405 14 C 3.019223 5.375895 7.007237 10.087731 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292825 4.648319 12.914420 2.574927 17 C 5.491364 3.696592 4.702685 12.206119 2.546351 18 C 1.376179 5.981980 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191362 14.210649 3.864400 20 C 6.826389 4.720846 5.237965 13.559326 3.841438 21 C 6.047911 2.196903 1.322915 12.271506 3.592773 22 C 2.313636 6.461950 7.933925 7.770539 4.805817 23 C 7.388280 5.367058 5.445430 14.481187 4.329588 24 C 2.452006 6.698612 8.599594 5.392199 5.541390 25 C 6.393932 1.322885 1.352374 11.729613 4.116152 26 C 3.740935 7.871578 9.663093 4.830547 6.827412 27 C 2.827272 6.511993 8.592572 4.832112 5.603636 28 C 4.874853 8.731717 10.591249 3.508915 7.926342 29 C 4.211897 7.523691 9.620621 3.510231 6.895706 30 C 5.068025 8.580328 10.576061 2.591131 7.960852 31 C 6.462643 9.712757 11.714662 1.162478 9.278432 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957530 2.728607 4.163989 9.442375 2.158854 34 H 4.052702 3.300425 3.916868 11.098576 2.193349 35 H 2.786640 5.283349 7.156326 9.301362 2.825795 36 H 4.056745 5.498585 6.956649 11.050946 2.763862 37 H 3.253726 6.380987 7.967312 10.130977 3.498647 38 H 3.779316 1.924604 4.053503 9.705154 1.932045 39 H 5.262973 3.549459 4.946776 11.503295 2.706995 40 H 7.578356 6.047562 5.742867 15.050587 4.727331 41 H 7.568411 5.299457 5.827944 13.969148 4.711577 42 H 6.398533 3.226009 2.151714 12.878678 4.001153 43 H 3.357428 7.319007 8.674754 7.741894 5.824657 44 H 7.098082 2.102355 2.148974 11.892318 4.950477 45 H 4.104285 8.276829 9.910799 5.632042 7.117896 46 H 2.445607 5.776092 7.936620 5.652445 4.823377 47 H 5.841745 9.677717 11.461565 3.490393 8.904959 48 H 4.841541 7.667929 9.824894 3.492912 7.224404 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440624 5.902385 4.274315 2.218422 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740657 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755027 2.436641 23 C 5.068376 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562509 7.038339 5.324941 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141966 26 C 6.165916 6.696809 8.332073 6.600566 4.727168 27 C 5.215388 5.817263 7.052343 5.366742 4.118163 28 C 7.356755 7.825358 9.435242 7.674177 5.974063 29 C 6.577239 7.084509 8.321770 6.637829 5.503193 30 C 7.538502 7.999600 9.435863 7.695186 6.303438 31 C 8.912709 9.321963 10.734802 9.000617 7.713839 32 H 1.094529 2.815318 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761204 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744234 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084137 3.426236 5.618055 6.463665 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083039 2.871313 3.912432 6.384234 5.611317 43 H 4.945783 5.447438 7.187881 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273819 6.979392 45 H 6.352774 6.869950 8.599341 6.909112 4.857628 46 H 4.561162 5.220585 6.206732 4.603920 3.709168 47 H 8.296817 8.726548 10.419208 8.650243 6.871339 48 H 7.040627 7.519400 8.571979 6.966033 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287332 6.818540 4.491420 4.968078 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910820 7.791059 1.469612 9.261218 9.159367 25 C 4.869840 4.320256 7.246772 5.536080 5.045454 26 C 9.122218 9.148237 2.509675 10.487172 10.513423 27 C 8.110657 7.571621 2.480084 9.410861 8.942288 28 C 10.317355 10.141866 3.778320 11.674594 11.519788 29 C 9.431099 8.739458 3.759510 10.714064 10.099496 30 C 10.461356 9.964248 4.270471 11.783227 11.337536 31 C 11.806503 11.181527 5.699103 13.113770 12.544878 32 H 2.737056 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487946 3.618197 5.466190 5.743631 34 H 2.891707 4.126895 4.774088 4.169122 5.121119 35 H 4.555603 3.838190 4.085087 5.574607 4.989621 36 H 3.359763 2.996230 5.340805 4.140532 3.838752 37 H 4.536606 4.625542 4.294862 5.497349 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662451 4.779950 7.091273 4.347828 5.340081 43 H 7.571433 8.327542 2.219110 8.913144 9.580147 44 H 5.756533 4.869185 7.952473 6.317574 5.499393 45 H 9.245045 9.539782 2.743337 10.612904 10.879463 46 H 7.347870 6.611951 2.666417 8.602742 7.970700 47 H 11.248745 11.171922 4.654449 12.614969 12.548750 48 H 9.771340 8.822315 4.627364 10.999182 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035104 8.843290 0.000000 24 C 7.812742 2.537657 9.795541 0.000000 25 C 2.088218 7.656709 5.589196 7.941009 0.000000 26 C 8.862142 3.026625 11.096590 1.402550 9.064184 27 C 7.970264 3.773519 9.753601 1.402124 7.743867 28 C 9.899365 4.409307 12.200116 2.423995 9.888176 29 C 9.106677 4.955322 10.987202 2.424555 8.688640 30 C 10.014717 5.216017 12.155835 2.801070 9.721335 31 C 11.241180 6.621023 13.425782 4.229721 10.797895 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815492 6.126466 4.642692 3.869749 34 H 2.645209 4.589949 5.111003 6.037935 4.133856 35 H 6.389543 4.861607 5.729208 4.885449 6.511149 36 H 6.128660 5.779460 4.317196 6.388262 6.558665 37 H 6.990750 4.636526 5.931932 5.352006 7.578437 38 H 3.677784 5.656132 5.121141 5.612107 3.142319 39 H 4.678434 7.270160 3.372959 7.412483 4.269609 40 H 4.999989 8.506780 2.161903 9.977066 6.282068 41 H 5.756051 9.426841 2.144175 9.832054 5.514580 42 H 1.081217 6.932735 5.129919 8.201134 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461396 44 H 3.133818 8.477066 6.176575 8.506092 1.081399 45 H 9.018548 2.730277 11.340667 2.164136 9.447422 46 H 7.359821 4.036576 8.847554 2.145799 7.026674 47 H 10.755751 5.070228 13.190914 3.407444 10.804864 48 H 9.430215 5.897188 11.140180 3.408207 8.785292 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515525 8.387992 33 H 5.722984 4.951040 6.823971 6.188711 7.029349 34 H 7.064720 6.497819 8.284430 7.805274 8.616565 35 H 6.221861 4.672638 7.160941 5.858492 7.009827 36 H 7.681654 6.353245 8.739101 7.592266 8.704859 37 H 6.510066 5.542067 7.606028 6.792104 7.733699 38 H 6.935828 5.266501 7.790152 6.342448 7.536066 39 H 8.799227 7.013725 9.684896 8.089076 9.373512 40 H 11.144195 10.235128 12.380567 11.565757 12.578993 41 H 11.211398 9.484437 12.144829 10.563667 11.854743 42 H 9.182164 8.519822 10.299934 9.712297 10.546014 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628442 8.158918 10.340782 8.982269 10.048112 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346585 3.260657 0.000000 34 H 9.978179 2.602796 1.779958 0.000000 35 H 8.251227 3.058823 4.252123 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525489 1.776459 37 H 9.042119 2.476301 4.854056 4.871676 1.774444 38 H 8.703394 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307736 4.524260 4.585401 3.528860 40 H 13.936283 4.492662 6.144199 4.648946 6.446962 41 H 12.999041 5.794678 6.597299 6.122058 5.549818 42 H 11.818841 4.889794 3.589303 2.545015 6.822224 43 H 6.631455 5.145561 4.654392 5.370170 5.918751 44 H 11.027764 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837422 5.915363 7.075632 6.690412 46 H 4.597039 5.568308 4.474432 5.998693 3.809658 47 H 2.673509 8.950712 7.707117 9.120081 8.182331 48 H 2.674384 8.044784 6.687196 8.335666 6.072875 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415591 0.000000 40 H 4.946913 6.145429 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163945 4.507652 5.346107 4.635664 43 H 6.816074 5.598824 6.649540 8.330693 9.346446 44 H 7.242016 8.324911 3.666387 4.653240 7.098189 45 H 7.995466 6.727385 7.455569 9.302909 11.180914 46 H 5.518114 4.924088 4.365791 5.997852 9.479423 47 H 9.726745 8.522585 8.816977 10.741551 13.283002 48 H 7.835554 7.201536 6.436700 8.065939 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778462 4.165007 9.283878 0.000000 45 H 11.649223 9.215881 2.257401 10.094261 0.000000 46 H 8.466183 7.973238 4.789500 7.416706 4.295727 47 H 13.195571 11.109038 4.704658 11.264510 2.453954 48 H 10.508271 10.125113 6.341309 8.960182 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469379194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2424 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000500 -0.000002559 -0.000001679 2 9 0.000000381 -0.000001854 -0.000000335 3 9 -0.000000176 0.000001124 0.000000343 4 8 -0.000000235 0.000001174 0.000000496 5 7 0.000000176 -0.000000860 0.000002360 6 7 0.000000209 -0.000000157 -0.000001168 7 7 -0.000000229 0.000000310 0.000003074 8 7 0.000000016 -0.000000795 0.000004278 9 7 -0.000000303 0.000001966 -0.000000612 10 6 0.000000044 0.000000085 0.000000152 11 6 0.000000108 -0.000000289 -0.000001288 12 6 0.000000132 -0.000001032 0.000001134 13 6 -0.000000018 0.000000350 0.000000185 14 6 -0.000000059 0.000000848 -0.000002241 15 6 0.000000282 -0.000000869 -0.000001359 16 6 0.000000067 -0.000000681 0.000000092 17 6 -0.000000406 0.000001587 0.000000380 18 6 0.000000157 -0.000000977 -0.000001432 19 6 0.000000056 -0.000000390 -0.000000024 20 6 -0.000000384 0.000001851 0.000000580 21 6 0.000000114 -0.000001443 0.000003315 22 6 0.000000525 -0.000002207 -0.000001712 23 6 -0.000000186 0.000000883 0.000000198 24 6 0.000000065 -0.000000361 -0.000001218 25 6 -0.000000206 0.000000176 0.000004354 26 6 0.000000227 -0.000001063 -0.000001469 27 6 -0.000000142 0.000000954 -0.000000772 28 6 0.000000181 -0.000000455 -0.000001330 29 6 -0.000000259 0.000001558 -0.000000617 30 6 -0.000000118 0.000000851 -0.000000904 31 6 -0.000000365 0.000001418 -0.000000676 32 1 0.000000237 -0.000001085 -0.000001583 33 1 0.000000182 -0.000001184 0.000001162 34 1 0.000000331 -0.000002025 0.000000856 35 1 -0.000000236 0.000001646 -0.000001940 36 1 -0.000000170 0.000001255 -0.000002204 37 1 0.000000015 0.000000566 -0.000003242 38 1 -0.000000298 0.000001234 0.000001504 39 1 -0.000000461 0.000002340 0.000000689 40 1 0.000000230 -0.000001174 -0.000000202 41 1 -0.000000560 0.000002836 0.000000780 42 1 0.000000313 -0.000002429 0.000003034 43 1 0.000000646 -0.000003042 -0.000001795 44 1 -0.000000373 0.000000943 0.000005010 45 1 0.000000465 -0.000002083 -0.000001776 46 1 -0.000000244 0.000001510 -0.000000591 47 1 0.000000248 -0.000001028 -0.000001503 48 1 -0.000000476 0.000002582 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005010 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000031 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= 4.46D-11 DEPred=-1.96D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00221 0.00297 0.00368 0.00550 Eigenvalues --- 0.00571 0.00971 0.01232 0.01488 0.01593 Eigenvalues --- 0.01826 0.01937 0.01980 0.02073 0.02082 Eigenvalues --- 0.02135 0.02147 0.02158 0.02176 0.02195 Eigenvalues --- 0.02200 0.02209 0.02212 0.02239 0.02250 Eigenvalues --- 0.02261 0.02271 0.02278 0.02309 0.02472 Eigenvalues --- 0.02519 0.02640 0.02895 0.03278 0.03863 Eigenvalues --- 0.04773 0.04950 0.05464 0.05612 0.05689 Eigenvalues --- 0.05757 0.05883 0.06462 0.06521 0.06742 Eigenvalues --- 0.07381 0.08163 0.08266 0.09345 0.12108 Eigenvalues --- 0.13973 0.14659 0.15824 0.15974 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16009 0.16024 Eigenvalues --- 0.16078 0.16095 0.16143 0.16968 0.17286 Eigenvalues --- 0.17654 0.18939 0.20095 0.21996 0.22381 Eigenvalues --- 0.22756 0.23109 0.23489 0.23840 0.24297 Eigenvalues --- 0.24480 0.24750 0.24962 0.25011 0.25115 Eigenvalues --- 0.25314 0.25716 0.25835 0.26655 0.27387 Eigenvalues --- 0.28613 0.28716 0.29633 0.30494 0.31250 Eigenvalues --- 0.32514 0.32938 0.34268 0.34452 0.34483 Eigenvalues --- 0.34564 0.34688 0.34814 0.35158 0.35397 Eigenvalues --- 0.35407 0.35442 0.35483 0.35511 0.35555 Eigenvalues --- 0.35629 0.35642 0.35877 0.36004 0.36039 Eigenvalues --- 0.36596 0.41344 0.42168 0.42408 0.42641 Eigenvalues --- 0.42982 0.44831 0.45132 0.45828 0.46379 Eigenvalues --- 0.46784 0.47438 0.47661 0.47709 0.48093 Eigenvalues --- 0.48745 0.49167 0.49251 0.50177 0.52773 Eigenvalues --- 0.53460 0.54368 0.56008 0.57048 0.61258 Eigenvalues --- 0.64480 0.66332 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.72594720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61635 0.38365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 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3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000011 0.000004 NO Predicted change in Energy=-5.189375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706907 2.571202 2 9 0 -3.564565 -1.105320 1.741168 3 9 0 -7.000137 -1.093520 -1.430084 4 8 0 -0.861770 0.275491 -1.258430 5 7 0 -2.122306 2.034145 0.721368 6 7 0 1.547174 -1.025370 0.236486 7 7 0 -1.818831 2.733227 -0.392171 8 7 0 -3.501161 3.733170 0.724264 9 7 0 8.640343 0.951404 -1.672332 10 6 0 -1.551567 -0.214000 -0.138219 11 6 0 -0.886395 -1.566804 0.263277 12 6 0 -1.423459 0.801865 1.019792 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802938 -2.518184 -0.931504 15 6 0 0.476648 -1.387761 0.874395 16 6 0 -3.962203 -0.885177 0.468906 17 6 0 -3.505774 -0.253409 -1.770220 18 6 0 2.647600 -0.971231 1.061107 19 6 0 -5.297947 -1.106805 0.179768 20 6 0 -4.837867 -0.462823 -2.111785 21 6 0 -3.127359 2.640799 1.370100 22 6 0 2.399823 -1.308853 2.368512 23 6 0 -5.713306 -0.886413 -1.124686 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675514 3.740232 -0.346798 26 6 0 5.121646 -0.596124 1.253094 27 6 0 4.007551 -0.140646 -0.839282 28 6 0 6.330157 -0.206244 0.701563 29 6 0 5.211353 0.250877 -1.402132 30 6 0 6.381972 0.221134 -0.632897 31 6 0 7.627028 0.623685 -1.206340 32 1 0 -1.531040 -2.011385 1.027982 33 1 0 -0.364669 1.030350 1.166970 34 1 0 -1.837366 0.404575 1.946598 35 1 0 -0.144503 -2.104953 -1.696932 36 1 0 -1.792992 -2.678365 -1.366040 37 1 0 -0.405634 -3.485381 -0.613013 38 1 0 -1.054407 1.230732 -1.320751 39 1 0 -2.797410 0.069862 -2.524664 40 1 0 -5.986398 -1.439292 0.947407 41 1 0 -5.196563 -0.303444 -3.122337 42 1 0 -3.541988 2.262159 2.294083 43 1 0 3.082638 -1.341127 3.205488 44 1 0 -2.695534 4.502746 -1.113346 45 1 0 5.102660 -0.931961 2.284641 46 1 0 3.095844 -0.119965 -1.425699 47 1 0 7.237111 -0.232922 1.296027 48 1 0 5.251797 0.581239 -2.434676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065150 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119299 4.802168 7 N 5.923239 4.725797 6.524354 2.776119 1.349364 8 N 7.145670 4.944602 6.338847 4.780481 2.188135 9 N 9.346872 12.839076 15.775456 9.535111 11.078662 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662765 2.956699 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094623 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964929 4.387511 5.647983 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946701 3.789755 6.065029 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128630 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628523 11.122762 5.182874 6.602922 25 C 7.064431 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714801 12.425154 6.547422 7.725016 27 C 4.970870 8.057683 11.064638 4.905013 6.688833 28 C 6.075239 9.989726 13.528781 7.469770 8.744361 29 C 6.288261 9.419996 12.285303 6.074873 7.840398 30 C 6.762082 10.311608 13.470140 7.270905 8.800215 31 C 8.186766 11.701667 14.729318 8.496096 10.037677 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271448 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303301 6.348265 3.352709 2.058610 35 H 4.378571 4.951426 6.934978 2.524533 5.185750 36 H 4.785605 3.907388 5.443362 3.099035 5.164636 37 H 3.825305 4.602793 7.062299 3.843017 5.932344 38 H 5.198609 4.597106 6.384811 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850973 3.412644 6.090057 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172388 6.682421 44 H 7.999581 6.352469 7.067398 4.610143 3.128699 45 H 4.432395 8.685978 12.661081 7.041713 7.965032 46 H 4.899611 7.440498 10.142813 3.980838 6.039799 47 H 6.775535 10.845987 14.521417 8.507386 9.647202 48 H 7.111893 9.900020 12.406608 6.233197 8.151622 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686816 12.684558 0.000000 10 C 3.225046 2.970196 4.486083 10.372401 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418734 1.545763 13 C 4.665272 3.410805 4.381636 11.814033 1.533405 14 C 3.019226 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648321 12.914415 2.574927 17 C 5.491364 3.696592 4.702688 12.206118 2.546351 18 C 1.376179 5.981976 7.749330 6.861573 4.432244 19 C 6.845841 5.213177 5.191365 14.210645 3.864400 20 C 6.826389 4.720847 5.237968 13.559326 3.841438 21 C 6.047903 2.196904 1.322916 12.271482 3.592774 22 C 2.313636 6.461952 7.933924 7.770539 4.805818 23 C 7.388279 5.367058 5.445433 14.481186 4.329588 24 C 2.452006 6.698603 8.599581 5.392199 5.541386 25 C 6.393925 1.322884 1.352374 11.729588 4.116152 26 C 3.740935 7.871575 9.663086 4.830547 6.827411 27 C 2.827272 6.511972 8.592548 4.832112 5.603629 28 C 4.874852 8.731709 10.591237 3.508915 7.926339 29 C 4.211897 7.523667 9.620593 3.510231 6.895699 30 C 5.068025 8.580311 10.576039 2.591131 7.960847 31 C 6.462643 9.712739 11.714637 1.162478 9.278426 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957521 2.728607 4.163989 9.442358 2.158854 34 H 4.052695 3.300425 3.916868 11.098562 2.193349 35 H 2.786643 5.283348 7.156327 9.301368 2.825795 36 H 4.056747 5.498584 6.956651 11.050952 2.763861 37 H 3.253731 6.380986 7.967313 10.130989 3.498647 38 H 3.779313 1.924603 4.053503 9.705144 1.932045 39 H 5.262974 3.549459 4.946779 11.503295 2.706995 40 H 7.578354 6.047562 5.742870 15.050582 4.727331 41 H 7.568412 5.299458 5.827948 13.969149 4.711577 42 H 6.398525 3.226009 2.151714 12.878654 4.001154 43 H 3.357428 7.319010 8.674755 7.741893 5.824659 44 H 7.098076 2.102355 2.148974 11.892292 4.950476 45 H 4.104284 8.276833 9.910800 5.632042 7.117897 46 H 2.445607 5.776064 7.936589 5.652445 4.823367 47 H 5.841745 9.677714 11.461557 3.490392 8.904958 48 H 4.841542 7.667898 9.824858 3.492912 7.224394 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740657 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570740 6.186446 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562500 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696805 8.332072 6.600567 4.727167 27 C 5.215388 5.817246 7.052338 5.366750 4.118163 28 C 7.356755 7.825350 9.435240 7.674179 5.974062 29 C 6.577239 7.084492 8.321765 6.637837 5.503193 30 C 7.538502 7.999587 9.435859 7.695192 6.303438 31 C 8.912709 9.321949 10.734798 9.000623 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912435 6.384237 5.611315 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352773 6.869951 8.599342 6.909109 4.857627 46 H 4.561163 5.220564 6.206726 4.603931 3.709168 47 H 8.296817 8.726544 10.419208 8.650244 6.871339 48 H 7.040628 7.519379 8.571973 6.966044 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287335 6.818533 4.491423 4.968081 22 C 6.653074 7.288288 1.372841 8.005441 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261215 9.159367 25 C 4.869841 4.320258 7.246767 5.536081 5.045456 26 C 9.122216 9.148237 2.509675 10.487170 10.513424 27 C 8.110652 7.571619 2.480084 9.410857 8.942287 28 C 10.317352 10.141867 3.778320 11.674591 11.519788 29 C 9.431094 8.739456 3.759510 10.714060 10.099495 30 C 10.461351 9.964247 4.270471 11.783224 11.337536 31 C 11.806498 11.181526 5.699103 13.113767 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121119 35 H 4.555606 3.838193 4.085088 5.574611 4.989626 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536606 4.625542 4.294866 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779953 7.091265 4.347831 5.340085 43 H 7.571431 8.327543 2.219110 8.913142 9.580147 44 H 5.756533 4.869186 7.952468 6.317575 5.499395 45 H 9.245044 9.539783 2.743337 10.612902 10.879464 46 H 7.347864 6.611948 2.666417 8.602738 7.970699 47 H 11.248743 11.171923 4.654449 12.614967 12.548751 48 H 9.771334 8.822312 4.627364 10.999178 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812729 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589198 7.940998 0.000000 26 C 8.862135 3.026625 11.096589 1.402549 9.064179 27 C 7.970241 3.773518 9.753599 1.402124 7.743844 28 C 9.899353 4.409307 12.200115 2.423994 9.888167 29 C 9.106652 4.955321 10.987200 2.424555 8.688613 30 C 10.014697 5.216017 12.155833 2.801069 9.721315 31 C 11.241158 6.621023 13.425780 4.229721 10.797873 32 H 4.930324 4.212156 4.836414 5.685530 6.023367 33 H 3.204257 3.815493 6.126466 4.642681 3.869749 34 H 2.645209 4.589948 5.111002 6.037926 4.133856 35 H 6.389544 4.861606 5.729212 4.885452 6.511149 36 H 6.128662 5.779459 4.317199 6.388265 6.558665 37 H 6.990751 4.636525 5.931933 5.352013 7.578437 38 H 3.677784 5.656135 5.121141 5.612103 3.142318 39 H 4.678436 7.270162 3.372959 7.412484 4.269611 40 H 4.999992 8.506777 2.161903 9.977063 6.282069 41 H 5.756054 9.426842 2.144175 9.832055 5.514582 42 H 1.081217 6.932733 5.129923 8.201121 3.147972 43 H 7.601871 1.080651 9.814571 2.947166 8.461398 44 H 3.133818 8.477068 6.176577 8.506082 1.081399 45 H 9.018548 2.730277 11.340666 2.164136 9.447426 46 H 7.359793 4.036575 8.847552 2.145799 7.026643 47 H 10.755743 5.070228 13.190914 3.407444 10.804858 48 H 9.430183 5.897187 11.140178 3.408207 8.785257 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387993 33 H 5.722979 4.951019 6.823963 6.188690 7.029333 34 H 7.064715 6.497804 8.284422 7.805258 8.616552 35 H 6.221860 4.672646 7.160942 5.858501 7.009831 36 H 7.681654 6.353251 8.739103 7.592273 8.704863 37 H 6.510068 5.542081 7.606033 6.792119 7.733709 38 H 6.935828 5.266489 7.790150 6.342435 7.536058 39 H 8.799229 7.013724 9.684898 8.089074 9.373512 40 H 11.144192 10.235124 12.380564 11.565752 12.578989 41 H 11.211400 9.484438 12.144831 10.563668 11.854745 42 H 9.182156 8.519800 10.299921 9.712272 10.545994 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628437 8.158894 10.340772 8.982241 10.048092 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346569 3.260658 0.000000 34 H 9.978165 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736963 0.000000 36 H 9.983277 2.498965 4.712835 4.525490 1.776459 37 H 9.042131 2.476301 4.854055 4.871675 1.774444 38 H 8.703385 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307735 4.524260 4.585400 3.528863 40 H 13.936279 4.492661 6.144198 4.648945 6.446966 41 H 12.999042 5.794676 6.597299 6.122058 5.549822 42 H 11.818819 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654394 5.370170 5.918749 44 H 11.027740 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837421 5.915365 7.075632 6.690408 46 H 4.597039 5.568309 4.474406 5.998674 3.809671 47 H 2.673509 8.950712 7.707112 9.120076 8.182331 48 H 2.674384 8.044785 6.687171 8.335647 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346109 4.635668 43 H 6.816073 5.598823 6.649544 8.330696 9.346442 44 H 7.242015 8.324911 3.666386 4.653242 7.098190 45 H 7.995463 6.727382 7.455573 9.302912 11.180912 46 H 5.518124 4.924108 4.365773 5.997849 9.479418 47 H 9.726745 8.522587 8.816977 10.741553 13.282999 48 H 7.835564 7.201555 6.436682 8.065937 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283881 0.000000 45 H 11.649225 9.215879 2.257402 10.094265 0.000000 46 H 8.466183 7.973211 4.789499 7.416675 4.295727 47 H 13.195574 11.109029 4.704658 11.264505 2.453955 48 H 10.508271 10.125083 6.341308 8.960145 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471695936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1471 483. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000554 -0.000002490 -0.000001735 2 9 0.000000355 -0.000001863 -0.000000347 3 9 -0.000000236 0.000001111 0.000000314 4 8 -0.000000244 0.000001181 0.000000520 5 7 0.000000098 -0.000000821 0.000002448 6 7 0.000000035 -0.000000210 -0.000001223 7 7 -0.000000193 0.000000293 0.000003162 8 7 0.000000002 -0.000000827 0.000004369 9 7 -0.000000319 0.000001956 -0.000000608 10 6 -0.000000027 0.000000061 0.000000172 11 6 0.000000133 -0.000000331 -0.000001271 12 6 0.000000158 -0.000001062 0.000001142 13 6 -0.000000082 0.000000323 0.000000207 14 6 -0.000000085 0.000000864 -0.000002225 15 6 0.000000199 -0.000000856 -0.000001366 16 6 0.000000147 -0.000000623 -0.000000036 17 6 -0.000000316 0.000001581 0.000000497 18 6 0.000000262 -0.000000952 -0.000001312 19 6 0.000000076 -0.000000402 -0.000000007 20 6 -0.000000363 0.000001871 0.000000527 21 6 0.000000159 -0.000001497 0.000003238 22 6 0.000000474 -0.000002263 -0.000001640 23 6 -0.000000173 0.000000863 0.000000297 24 6 0.000000100 -0.000000352 -0.000001218 25 6 -0.000000232 0.000000219 0.000004250 26 6 0.000000326 -0.000001039 -0.000001445 27 6 -0.000000117 0.000000976 -0.000000854 28 6 0.000000161 -0.000000420 -0.000001430 29 6 -0.000000154 0.000001551 -0.000000579 30 6 -0.000000076 0.000000855 -0.000000903 31 6 -0.000000463 0.000001383 -0.000000629 32 1 0.000000276 -0.000001082 -0.000001606 33 1 0.000000177 -0.000001179 0.000001164 34 1 0.000000349 -0.000001993 0.000000824 35 1 -0.000000234 0.000001637 -0.000001955 36 1 -0.000000152 0.000001249 -0.000002204 37 1 0.000000019 0.000000566 -0.000003257 38 1 -0.000000298 0.000001232 0.000001483 39 1 -0.000000476 0.000002351 0.000000676 40 1 0.000000233 -0.000001178 -0.000000203 41 1 -0.000000573 0.000002842 0.000000758 42 1 0.000000337 -0.000002405 0.000002971 43 1 0.000000657 -0.000003045 -0.000001801 44 1 -0.000000380 0.000000967 0.000005009 45 1 0.000000453 -0.000002067 -0.000001763 46 1 -0.000000273 0.000001491 -0.000000611 47 1 0.000000218 -0.000001018 -0.000001494 48 1 -0.000000492 0.000002551 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001362 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 0.000000021 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= -1.96D-11 DEPred=-5.19D-12 R= 3.77D+00 Trust test= 3.77D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00183 0.00309 0.00370 0.00567 Eigenvalues --- 0.00586 0.00972 0.01257 0.01501 0.01589 Eigenvalues --- 0.01825 0.01944 0.01989 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02195 Eigenvalues --- 0.02200 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02260 0.02273 0.02279 0.02310 0.02475 Eigenvalues --- 0.02519 0.02637 0.02896 0.03275 0.03885 Eigenvalues --- 0.04864 0.04957 0.05297 0.05585 0.05638 Eigenvalues --- 0.05714 0.05885 0.06471 0.06503 0.06672 Eigenvalues --- 0.07459 0.08218 0.08267 0.09373 0.12467 Eigenvalues --- 0.14595 0.14794 0.15821 0.15973 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16010 0.16025 Eigenvalues --- 0.16079 0.16097 0.16158 0.16978 0.17200 Eigenvalues --- 0.17734 0.18948 0.20392 0.21996 0.22380 Eigenvalues --- 0.22777 0.23212 0.23495 0.23950 0.24313 Eigenvalues --- 0.24506 0.24745 0.24961 0.25011 0.25127 Eigenvalues --- 0.25316 0.25727 0.25832 0.26661 0.27391 Eigenvalues --- 0.28606 0.28899 0.29629 0.30411 0.31368 Eigenvalues --- 0.32570 0.32991 0.34318 0.34455 0.34492 Eigenvalues --- 0.34561 0.34729 0.34817 0.35154 0.35402 Eigenvalues --- 0.35421 0.35452 0.35485 0.35529 0.35554 Eigenvalues --- 0.35628 0.35649 0.35899 0.36000 0.36017 Eigenvalues --- 0.36669 0.41411 0.42260 0.42510 0.42706 Eigenvalues --- 0.42994 0.44945 0.45246 0.45823 0.46383 Eigenvalues --- 0.46780 0.47375 0.47651 0.47709 0.48079 Eigenvalues --- 0.48784 0.48935 0.49255 0.50237 0.52855 Eigenvalues --- 0.53615 0.54421 0.56150 0.57069 0.61326 Eigenvalues --- 0.64397 0.66355 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.44422894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03417554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 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2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000020 0.000004 NO Predicted change in Energy=-1.720695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706887 2.571205 2 9 0 -3.564569 -1.105331 1.741162 3 9 0 -7.000130 -1.093527 -1.430101 4 8 0 -0.861769 0.275506 -1.258420 5 7 0 -2.122319 2.034145 0.721382 6 7 0 1.547178 -1.025366 0.236485 7 7 0 -1.818842 2.733235 -0.392151 8 7 0 -3.501185 3.733161 0.724278 9 7 0 8.640354 0.951368 -1.672347 10 6 0 -1.551568 -0.213993 -0.138214 11 6 0 -0.886392 -1.566797 0.263277 12 6 0 -1.423468 0.801867 1.019803 13 6 0 -3.028292 -0.454895 -0.473745 14 6 0 -0.802933 -2.518172 -0.931507 15 6 0 0.476650 -1.387752 0.874396 16 6 0 -3.962204 -0.885183 0.468900 17 6 0 -3.505769 -0.253400 -1.770221 18 6 0 2.647603 -0.971223 1.061107 19 6 0 -5.297946 -1.106815 0.179756 20 6 0 -4.837861 -0.462817 -2.111792 21 6 0 -3.127380 2.640789 1.370110 22 6 0 2.399824 -1.308836 2.368514 23 6 0 -5.713301 -0.886416 -1.124698 24 6 0 3.942198 -0.567592 0.494656 25 6 0 -2.675531 3.740234 -0.346779 26 6 0 5.121647 -0.596102 1.253097 27 6 0 4.007561 -0.140676 -0.839294 28 6 0 6.330159 -0.206231 0.701563 29 6 0 5.211364 0.250837 -1.402147 30 6 0 6.381980 0.221116 -0.632906 31 6 0 7.627037 0.623657 -1.206352 32 1 0 -1.531035 -2.011383 1.027981 33 1 0 -0.364679 1.030355 1.166985 34 1 0 -1.837376 0.404571 1.946606 35 1 0 -0.144501 -2.104935 -1.696935 36 1 0 -1.792987 -2.678357 -1.366042 37 1 0 -0.405623 -3.485369 -0.613020 38 1 0 -1.054409 1.230746 -1.320737 39 1 0 -2.797404 0.069878 -2.524661 40 1 0 -5.986398 -1.439309 0.947391 41 1 0 -5.196554 -0.303433 -3.122344 42 1 0 -3.542012 2.262142 2.294089 43 1 0 3.082639 -1.341107 3.205490 44 1 0 -2.695551 4.502752 -1.113322 45 1 0 5.102657 -0.931913 2.284653 46 1 0 3.095856 -0.120012 -1.425716 47 1 0 7.237110 -0.232892 1.296033 48 1 0 5.251812 0.581175 -2.434698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602947 4.267239 6.291518 0.000000 5 N 5.065139 3.602269 6.180959 2.932816 0.000000 6 N 2.560107 5.329202 8.708538 3.119300 4.802180 7 N 5.923226 4.725799 6.524355 2.776120 1.349364 8 N 7.145660 4.944601 6.338840 4.780480 2.188135 9 N 9.346872 12.839088 15.775456 9.535118 11.078694 10 C 3.854541 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662755 2.956700 6.379163 2.404758 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905931 14 C 3.915664 4.094620 6.378359 2.813355 5.019602 15 C 1.747746 4.142764 7.829401 3.017730 4.299701 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249382 3.613731 3.609994 2.744525 3.654433 18 C 2.535797 6.250723 9.964930 4.387509 5.647991 19 C 6.529321 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651437 21 C 5.946691 3.789753 6.065023 4.199611 1.341273 22 C 1.711199 6.000747 10.140759 5.128624 5.859893 23 C 7.488705 3.588611 1.338692 4.990522 4.983256 24 C 3.976587 7.628531 11.122763 5.182875 6.602939 25 C 7.064419 5.350644 6.575789 4.015615 2.087523 26 C 4.701110 8.714807 12.425154 6.547418 7.725021 27 C 4.970871 8.057696 11.064640 4.905023 6.688870 28 C 6.075239 9.989734 13.528780 7.469768 8.744373 29 C 6.288261 9.420009 12.285304 6.074884 7.840438 30 C 6.762083 10.311619 13.470140 7.270910 8.800242 31 C 8.186767 11.701678 14.729318 8.496102 10.037707 32 H 2.769125 2.337695 6.065940 3.302334 4.099990 33 H 3.271435 3.889746 7.435385 2.588337 2.072547 34 H 3.395926 2.303303 6.348266 3.352709 2.058610 35 H 4.378577 4.951422 6.934969 2.524533 5.185750 36 H 4.785609 3.907381 5.443356 3.099040 5.164636 37 H 3.825315 4.602791 7.062298 3.843018 5.932344 38 H 5.198598 4.597106 6.384811 0.976462 2.440519 39 H 6.457114 4.490757 4.496051 2.322139 3.853684 40 H 6.932523 2.570383 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753918 5.448800 42 H 5.850966 3.412640 6.090048 4.873474 2.130943 43 H 2.446807 6.810669 11.100101 6.172381 6.682417 44 H 7.999568 6.352469 7.067397 4.610143 3.128699 45 H 4.432396 8.685981 12.661081 7.041705 7.965023 46 H 4.899612 7.440513 10.142815 3.980857 6.039849 47 H 6.775534 10.845993 14.521416 8.507382 9.647206 48 H 7.111894 9.900035 12.406609 6.233213 8.151673 6 7 8 9 10 6 N 0.000000 7 N 5.084521 0.000000 8 N 6.954674 2.253119 0.000000 9 N 7.606856 10.686848 12.684602 0.000000 10 C 3.225050 2.970197 4.486081 10.372410 0.000000 11 C 2.493216 4.448519 5.927834 10.042245 1.560042 12 C 3.574507 2.424895 3.605097 10.418758 1.545763 13 C 4.665274 3.410806 4.381632 11.814038 1.533404 14 C 3.019221 5.375895 7.007236 10.087726 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516063 4.292826 4.648317 12.914423 2.574927 17 C 5.491364 3.696591 4.702682 12.206119 2.546351 18 C 1.376179 5.981981 7.749340 6.861573 4.432246 19 C 6.845843 5.213178 5.191360 14.210651 3.864400 20 C 6.826389 4.720846 5.237960 13.559325 3.841438 21 C 6.047916 2.196903 1.322916 12.271522 3.592771 22 C 2.313635 6.461947 7.933924 7.770539 4.805816 23 C 7.388280 5.367058 5.445426 14.481187 4.329588 24 C 2.452006 6.698616 8.599601 5.392199 5.541391 25 C 6.393936 1.322884 1.352374 11.729627 4.116152 26 C 3.740935 7.871576 9.663094 4.830547 6.827411 27 C 2.827272 6.512010 8.592592 4.832112 5.603642 28 C 4.874853 8.731717 10.591253 3.508915 7.926342 29 C 4.211896 7.523708 9.620643 3.510231 6.895712 30 C 5.068025 8.580337 10.576075 2.591131 7.960855 31 C 6.462642 9.712768 11.714677 1.162478 9.278435 32 H 3.327775 4.960949 6.080585 10.932832 2.142672 33 H 2.957536 2.728606 4.163990 9.442387 2.158854 34 H 4.052707 3.300425 3.916868 11.098586 2.193349 35 H 2.786639 5.283348 7.156324 9.301358 2.825794 36 H 4.056744 5.498587 6.956647 11.050942 2.763862 37 H 3.253721 6.380987 7.967311 10.130968 3.498647 38 H 3.779317 1.924604 4.053502 9.705159 1.932045 39 H 5.262973 3.549458 4.946772 11.503294 2.706995 40 H 7.578357 6.047563 5.742866 15.050589 4.727331 41 H 7.568410 5.299457 5.827939 13.969145 4.711577 42 H 6.398539 3.226009 2.151714 12.878695 4.001151 43 H 3.357428 7.319003 8.674753 7.741894 5.824656 44 H 7.098086 2.102355 2.148974 11.892332 4.950477 45 H 4.104285 8.276819 9.910791 5.632041 7.117893 46 H 2.445606 5.776117 7.936647 5.652445 4.823385 47 H 5.841746 9.677713 11.461564 3.490392 8.904958 48 H 4.841541 7.667953 9.824923 3.492912 7.224411 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822144 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440628 5.902385 4.274314 2.218422 19 C 4.436255 4.400037 2.450182 4.840659 5.823007 20 C 4.740657 4.802540 2.440860 4.679551 6.165781 21 C 4.893964 2.531337 3.604564 6.108631 5.428067 22 C 3.911239 4.570739 6.186445 4.755028 2.436640 23 C 5.068377 5.084472 2.796288 5.177998 6.524049 24 C 4.936318 5.562514 7.038340 5.324939 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141967 26 C 6.165917 6.696810 8.332072 6.600568 4.727168 27 C 5.215387 5.817276 7.052346 5.366735 4.118162 28 C 7.356755 7.825360 9.435242 7.674177 5.974063 29 C 6.577238 7.084523 8.321773 6.637822 5.503193 30 C 7.538502 7.999608 9.435864 7.695182 6.303438 31 C 8.912709 9.321972 10.734804 9.000612 7.713839 32 H 1.094529 2.815318 2.630517 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145815 2.576953 34 H 2.761205 1.090013 2.831088 4.230370 3.117173 35 H 2.163891 4.179225 3.540491 1.090952 2.740789 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407959 2.730383 3.777450 3.744233 39 H 3.755432 3.871270 2.129542 3.635115 4.939403 40 H 5.147263 5.084137 3.426236 5.618052 6.463666 41 H 5.624589 5.710976 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912429 6.384232 5.611319 43 H 4.945782 5.447436 7.187880 5.796369 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352775 6.869945 8.599339 6.909117 4.857629 46 H 4.561161 5.220605 6.206737 4.603908 3.709167 47 H 8.296818 8.726548 10.419207 8.650245 6.871339 48 H 7.040626 7.519418 8.571984 6.966023 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636841 6.811437 0.000000 19 C 1.384533 2.782557 7.995431 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733844 4.287329 6.818544 4.491418 4.968074 22 C 6.653076 7.288286 1.372841 8.005444 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910822 7.791059 1.469612 9.261219 9.159366 25 C 4.869840 4.320254 7.246774 5.536080 5.045452 26 C 9.122219 9.148235 2.509675 10.487173 10.513422 27 C 8.110661 7.571622 2.480084 9.410863 8.942288 28 C 10.317356 10.141865 3.778320 11.674594 11.519786 29 C 9.431103 8.739459 3.759510 10.714067 10.099496 30 C 10.461358 9.964248 4.270471 11.783229 11.337535 31 C 11.806505 11.181527 5.699103 13.113772 12.544876 32 H 2.737057 3.849677 4.306280 3.965772 4.815738 33 H 4.135068 4.487945 3.618201 5.466190 5.743631 34 H 2.891707 4.126895 4.774092 4.169123 5.121119 35 H 4.555600 3.838187 4.085088 5.574604 4.989618 36 H 3.359760 2.996231 5.340805 4.140528 3.838752 37 H 4.536605 4.625542 4.294860 5.497348 5.570176 38 H 4.016868 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647428 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662448 4.779945 7.091279 4.347824 5.340076 43 H 7.571433 8.327540 2.219110 8.913145 9.580146 44 H 5.756533 4.869184 7.952474 6.317575 5.499392 45 H 9.245045 9.539779 2.743337 10.612904 10.879461 46 H 7.347875 6.611954 2.666417 8.602746 7.970702 47 H 11.248745 11.171920 4.654449 12.614969 12.548748 48 H 9.771345 8.822317 4.627364 10.999185 10.148680 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035100 8.843290 0.000000 24 C 7.812750 2.537657 9.795541 0.000000 25 C 2.088218 7.656707 5.589195 7.941015 0.000000 26 C 8.862144 3.026625 11.096589 1.402550 9.064182 27 C 7.970282 3.773519 9.753602 1.402124 7.743885 28 C 9.899370 4.409307 12.200115 2.423994 9.888178 29 C 9.106697 4.955322 10.987203 2.424555 8.688660 30 C 10.014730 5.216017 12.155835 2.801070 9.721346 31 C 11.241195 6.621023 13.425782 4.229721 10.797908 32 H 4.930322 4.212156 4.836417 5.685530 6.023366 33 H 3.204258 3.815491 6.126466 4.642699 3.869749 34 H 2.645209 4.589950 5.111003 6.037941 4.133856 35 H 6.389541 4.861609 5.729204 4.885448 6.511148 36 H 6.128658 5.779461 4.317194 6.388261 6.558666 37 H 6.990749 4.636527 5.931932 5.352002 7.578437 38 H 3.677783 5.656128 5.121141 5.612108 3.142318 39 H 4.678430 7.270158 3.372959 7.412482 4.269607 40 H 4.999987 8.506782 2.161903 9.977068 6.282069 41 H 5.756046 9.426840 2.144175 9.832052 5.514578 42 H 1.081217 6.932737 5.129914 8.201144 3.147972 43 H 7.601872 1.080651 9.814573 2.947166 8.461393 44 H 3.133818 8.477063 6.176575 8.506097 1.081399 45 H 9.018542 2.730276 11.340666 2.164136 9.447412 46 H 7.359846 4.036576 8.847556 2.145799 7.026700 47 H 10.755751 5.070228 13.190913 3.407444 10.804861 48 H 9.430241 5.897188 11.140182 3.408207 8.785319 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136963 8.072391 7.515524 8.387992 33 H 5.722985 4.951056 6.823974 6.188728 7.029359 34 H 7.064722 6.497832 8.284433 7.805287 8.616574 35 H 6.221863 4.672631 7.160942 5.858486 7.009824 36 H 7.681656 6.353239 8.739102 7.592260 8.704856 37 H 6.510067 5.542054 7.606026 6.792091 7.733691 38 H 6.935824 5.266510 7.790151 6.342457 7.536070 39 H 8.799225 7.013726 9.684894 8.089076 9.373511 40 H 11.144196 10.235131 12.380569 11.565759 12.578995 41 H 11.211396 9.484437 12.144827 10.563666 11.854741 42 H 9.182168 8.519841 10.299940 9.712317 10.546028 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628439 8.158936 10.340782 8.982289 10.048123 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346596 3.260657 0.000000 34 H 9.978189 2.602796 1.779958 0.000000 35 H 8.251223 3.058823 4.252125 4.736965 0.000000 36 H 9.983268 2.498964 4.712837 4.525489 1.776459 37 H 9.042111 2.476302 4.854056 4.871676 1.774444 38 H 8.703398 4.031756 2.589333 3.459932 3.477963 39 H 10.522052 4.307738 4.524259 4.585400 3.528858 40 H 13.936285 4.492663 6.144199 4.648946 6.446959 41 H 12.999038 5.794680 6.597298 6.122058 5.549814 42 H 11.818857 4.889793 3.589304 2.545015 6.822222 43 H 6.631456 5.145561 4.654390 5.370170 5.918753 44 H 11.027777 6.955231 4.763434 5.186011 7.107038 45 H 4.580328 6.837423 5.915357 7.075629 6.690418 46 H 4.597038 5.568307 4.474456 5.998710 3.809645 47 H 2.673509 8.950713 7.707117 9.120083 8.182334 48 H 2.674384 8.044783 6.687217 8.335683 6.072865 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812850 0.000000 39 H 3.147069 4.691989 2.415591 0.000000 40 H 4.946909 6.145428 6.049638 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392509 7.163944 4.507651 5.346102 4.635661 43 H 6.816074 5.598826 6.649536 8.330691 9.346448 44 H 7.242017 8.324911 3.666387 4.653238 7.098190 45 H 7.995470 6.727392 7.455561 9.302906 11.180915 46 H 5.518105 4.924070 4.365807 5.997854 9.479426 47 H 9.726746 8.522586 8.816973 10.741548 13.283003 48 H 7.835545 7.201519 6.436714 8.065941 11.908747 41 42 43 44 45 41 H 0.000000 42 H 6.217510 0.000000 43 H 10.472024 7.596056 0.000000 44 H 5.778460 4.165007 9.283874 0.000000 45 H 11.649221 9.215877 2.257400 10.094249 0.000000 46 H 8.466183 7.973262 4.789501 7.416733 4.295727 47 H 13.195568 11.109041 4.704657 11.264505 2.453954 48 H 10.508270 10.125139 6.341310 8.960211 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468504863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000504 -0.000002549 -0.000001725 2 9 0.000000395 -0.000001849 -0.000000331 3 9 -0.000000172 0.000001126 0.000000353 4 8 -0.000000215 0.000001143 0.000000473 5 7 -0.000000029 -0.000000834 0.000002470 6 7 0.000000239 -0.000000126 -0.000001222 7 7 -0.000000049 0.000000330 0.000002987 8 7 0.000000031 -0.000000874 0.000004465 9 7 -0.000000322 0.000001964 -0.000000600 10 6 0.000000041 0.000000065 0.000000145 11 6 0.000000055 -0.000000289 -0.000001278 12 6 0.000000155 -0.000001063 0.000001161 13 6 -0.000000066 0.000000345 0.000000159 14 6 -0.000000055 0.000000830 -0.000002272 15 6 0.000000229 -0.000000877 -0.000001294 16 6 0.000000019 -0.000000674 0.000000011 17 6 -0.000000346 0.000001573 0.000000468 18 6 0.000000115 -0.000000992 -0.000001448 19 6 0.000000149 -0.000000382 0.000000040 20 6 -0.000000401 0.000001850 0.000000575 21 6 0.000000126 -0.000001412 0.000003317 22 6 0.000000564 -0.000002218 -0.000001641 23 6 -0.000000227 0.000000878 0.000000184 24 6 0.000000139 -0.000000346 -0.000001183 25 6 -0.000000285 0.000000142 0.000004296 26 6 0.000000185 -0.000001096 -0.000001433 27 6 -0.000000208 0.000000948 -0.000000776 28 6 0.000000143 -0.000000536 -0.000001100 29 6 -0.000000428 0.000001568 -0.000000714 30 6 -0.000000147 0.000000855 -0.000000900 31 6 -0.000000100 0.000001493 -0.000000803 32 1 0.000000244 -0.000001070 -0.000001589 33 1 0.000000181 -0.000001179 0.000001171 34 1 0.000000341 -0.000002010 0.000000813 35 1 -0.000000238 0.000001646 -0.000001934 36 1 -0.000000151 0.000001264 -0.000002194 37 1 0.000000006 0.000000570 -0.000003232 38 1 -0.000000302 0.000001259 0.000001497 39 1 -0.000000456 0.000002332 0.000000689 40 1 0.000000214 -0.000001171 -0.000000218 41 1 -0.000000575 0.000002836 0.000000754 42 1 0.000000353 -0.000002388 0.000002944 43 1 0.000000641 -0.000003044 -0.000001813 44 1 -0.000000360 0.000000949 0.000004984 45 1 0.000000472 -0.000002077 -0.000001826 46 1 -0.000000236 0.000001514 -0.000000584 47 1 0.000000295 -0.000001026 -0.000001500 48 1 -0.000000466 0.000002605 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000043 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= 5.91D-12 DEPred=-1.72D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00236 0.00306 0.00371 0.00562 Eigenvalues --- 0.00582 0.00971 0.01255 0.01494 0.01593 Eigenvalues --- 0.01825 0.01945 0.01984 0.02073 0.02082 Eigenvalues --- 0.02135 0.02147 0.02162 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02211 0.02239 0.02251 Eigenvalues --- 0.02261 0.02272 0.02278 0.02310 0.02468 Eigenvalues --- 0.02519 0.02639 0.02896 0.03281 0.03881 Eigenvalues --- 0.04833 0.04952 0.05308 0.05581 0.05632 Eigenvalues --- 0.05709 0.05884 0.06454 0.06500 0.06668 Eigenvalues --- 0.07412 0.08201 0.08267 0.09364 0.12350 Eigenvalues --- 0.14293 0.14661 0.15804 0.15973 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16009 0.16025 Eigenvalues --- 0.16075 0.16092 0.16150 0.16976 0.17165 Eigenvalues --- 0.17701 0.18940 0.20306 0.21994 0.22368 Eigenvalues --- 0.22767 0.23135 0.23481 0.23906 0.24301 Eigenvalues --- 0.24455 0.24744 0.24954 0.25011 0.25113 Eigenvalues --- 0.25259 0.25710 0.25832 0.26618 0.27386 Eigenvalues --- 0.28596 0.28800 0.29627 0.30324 0.31346 Eigenvalues --- 0.32559 0.32952 0.34274 0.34454 0.34482 Eigenvalues --- 0.34543 0.34705 0.34819 0.35150 0.35398 Eigenvalues --- 0.35420 0.35427 0.35466 0.35520 0.35555 Eigenvalues --- 0.35628 0.35631 0.35859 0.35990 0.36009 Eigenvalues --- 0.36588 0.41379 0.42063 0.42482 0.42655 Eigenvalues --- 0.42987 0.44887 0.45091 0.45824 0.46375 Eigenvalues --- 0.46779 0.47263 0.47638 0.47713 0.47975 Eigenvalues --- 0.48737 0.48912 0.49259 0.50211 0.52852 Eigenvalues --- 0.53486 0.54375 0.56077 0.57057 0.61275 Eigenvalues --- 0.64386 0.66358 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.20106536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25401722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 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0.00001 -0.98874 D11 1.09639 0.00000 0.00000 0.00001 0.00001 1.09640 D12 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D13 2.10485 0.00000 0.00000 0.00002 0.00002 2.10487 D14 -2.09320 0.00000 0.00000 0.00002 0.00002 -2.09318 D15 -0.03240 0.00000 0.00000 0.00002 0.00002 -0.03238 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00603 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00001 -0.00001 -3.10362 D19 0.04528 0.00000 0.00000 -0.00001 -0.00001 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00001 0.00001 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 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-0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16579 0.00000 0.00000 0.00001 0.00001 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00001 0.00001 -1.06801 D58 3.11316 -0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 -0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06367 0.00000 0.00000 0.00001 0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92638 0.00000 0.00000 0.00003 0.00003 1.92642 D64 -1.24225 0.00000 0.00000 0.00003 0.00003 -1.24221 D65 -2.17900 0.00000 0.00000 0.00003 0.00003 -2.17896 D66 0.93556 0.00000 0.00000 0.00003 0.00003 0.93559 D67 -0.11186 0.00000 0.00000 0.00003 0.00003 -0.11183 D68 3.00269 0.00000 0.00000 0.00003 0.00003 3.00273 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04986 0.00000 0.00000 0.00008 0.00008 -3.04978 D90 0.09228 0.00000 0.00000 0.00008 0.00008 0.09235 D91 0.09596 0.00000 0.00000 0.00009 0.00009 0.09605 D92 -3.04509 0.00000 0.00000 0.00009 0.00009 -3.04500 D93 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00001 0.00001 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000071 0.000004 NO Predicted change in Energy=-3.629223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706936 2.571202 2 9 0 -3.564558 -1.105291 1.741181 3 9 0 -7.000146 -1.093519 -1.430053 4 8 0 -0.861771 0.275461 -1.258450 5 7 0 -2.122283 2.034147 0.721337 6 7 0 1.547167 -1.025374 0.236491 7 7 0 -1.818813 2.733213 -0.392215 8 7 0 -3.501118 3.733189 0.724228 9 7 0 8.640323 0.951470 -1.672305 10 6 0 -1.551564 -0.214011 -0.138229 11 6 0 -0.886401 -1.566814 0.263281 12 6 0 -1.423444 0.801866 1.019770 13 6 0 -3.028294 -0.454904 -0.473744 14 6 0 -0.802948 -2.518208 -0.931489 15 6 0 0.476642 -1.387773 0.874399 16 6 0 -3.962203 -0.885164 0.468918 17 6 0 -3.505780 -0.253432 -1.770219 18 6 0 2.647595 -0.971243 1.061110 19 6 0 -5.297949 -1.106789 0.179790 20 6 0 -4.837877 -0.462844 -2.111775 21 6 0 -3.127320 2.640822 1.370073 22 6 0 2.399822 -1.308878 2.368513 23 6 0 -5.713313 -0.886414 -1.124665 24 6 0 3.942186 -0.567592 0.494665 25 6 0 -2.675485 3.740227 -0.346845 26 6 0 5.121652 -0.596201 1.253075 27 6 0 4.007526 -0.140554 -0.839247 28 6 0 6.330159 -0.206304 0.701550 29 6 0 5.211324 0.250986 -1.402092 30 6 0 6.381958 0.221168 -0.632881 31 6 0 7.627010 0.623736 -1.206319 32 1 0 -1.531049 -2.011383 1.027991 33 1 0 -0.364652 1.030344 1.166941 34 1 0 -1.837349 0.404589 1.946582 35 1 0 -0.144506 -2.104991 -1.696918 36 1 0 -1.793002 -2.678384 -1.366027 37 1 0 -0.405655 -3.485406 -0.612985 38 1 0 -1.054404 1.230702 -1.320783 39 1 0 -2.797418 0.069823 -2.524672 40 1 0 -5.986399 -1.439261 0.947437 41 1 0 -5.196576 -0.303478 -3.122328 42 1 0 -3.541942 2.262198 2.294066 43 1 0 3.082638 -1.341154 3.205487 44 1 0 -2.695506 4.502730 -1.113402 45 1 0 5.102679 -0.932117 2.284597 46 1 0 3.095808 -0.119816 -1.425646 47 1 0 7.237125 -0.233042 1.295994 48 1 0 5.251756 0.581420 -2.434614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602971 4.267238 6.291519 0.000000 5 N 5.065171 3.602265 6.180965 2.932818 0.000000 6 N 2.560107 5.329185 8.708535 3.119295 4.802147 7 N 5.923263 4.725793 6.524354 2.776119 1.349364 8 N 7.145689 4.944604 6.338867 4.780486 2.188135 9 N 9.346870 12.839053 15.775454 9.535096 11.078601 10 C 3.854559 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361546 2.389613 3.834598 12 C 3.662785 2.956697 6.379164 2.404759 1.447742 13 C 5.009922 2.369910 4.134969 2.417234 2.905934 14 C 3.915648 4.094629 6.378367 2.813352 5.019603 15 C 1.747746 4.142754 7.829397 3.017738 4.299696 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249389 3.613731 3.609994 2.744526 3.654441 18 C 2.535796 6.250705 9.964926 4.387514 5.647969 19 C 6.529315 2.332935 2.342915 4.864034 4.499290 20 C 7.394562 4.108449 2.353276 4.133119 4.651445 21 C 5.946718 3.789758 6.065047 4.199617 1.341273 22 C 1.711199 6.000735 10.140754 5.128643 5.859901 23 C 7.488702 3.588611 1.338691 4.990522 4.983262 24 C 3.976586 7.628508 11.122759 5.182871 6.602894 25 C 7.064454 5.350640 6.575799 4.015617 2.087523 26 C 4.701109 8.714796 12.425156 6.547435 7.725028 27 C 4.970869 8.057654 11.064631 4.904983 6.688745 28 C 6.075239 9.989717 13.528782 7.469776 8.744358 29 C 6.288259 9.419966 12.285295 6.074843 7.840306 30 C 6.762081 10.311588 13.470137 7.270893 8.800165 31 C 8.186765 11.701645 14.729315 8.496082 10.037620 32 H 2.769123 2.337692 6.065928 3.302333 4.099990 33 H 3.271474 3.889742 7.435386 2.588338 2.072547 34 H 3.395950 2.303297 6.348265 3.352709 2.058610 35 H 4.378560 4.951433 6.934991 2.524535 5.185752 36 H 4.785597 3.907400 5.443368 3.099027 5.164637 37 H 3.825286 4.602794 7.062297 3.843018 5.932343 38 H 5.198630 4.597104 6.384810 0.976462 2.440521 39 H 6.457124 4.490757 4.496051 2.322140 3.853693 40 H 6.932515 2.570385 2.607620 5.836781 5.200681 41 H 8.350054 5.192312 2.596309 4.753919 5.448810 42 H 5.850986 3.412650 6.090081 4.873481 2.130943 43 H 2.446808 6.810657 11.100095 6.172401 6.682429 44 H 7.999604 6.352464 7.067404 4.610144 3.128698 45 H 4.432394 8.685982 12.661084 7.041739 7.965085 46 H 4.899609 7.440459 10.142801 3.980782 6.039666 47 H 6.775535 10.845984 14.521420 8.507401 9.647222 48 H 7.111892 9.899982 12.406598 6.233152 8.151496 6 7 8 9 10 6 N 0.000000 7 N 5.084493 0.000000 8 N 6.954638 2.253119 0.000000 9 N 7.606857 10.686756 12.684475 0.000000 10 C 3.225037 2.970194 4.486087 10.372382 0.000000 11 C 2.493217 4.448516 5.927836 10.042247 1.560042 12 C 3.574474 2.424895 3.605097 10.418687 1.545763 13 C 4.665267 3.410803 4.381646 11.814020 1.533405 14 C 3.019233 5.375892 7.007244 10.087757 2.549316 15 C 1.297799 4.884255 6.486091 8.865858 2.552794 16 C 5.516053 4.292822 4.648329 12.914399 2.574927 17 C 5.491362 3.696594 4.702705 12.206113 2.546351 18 C 1.376179 5.981968 7.749312 6.861572 4.432240 19 C 6.845835 5.213174 5.191377 14.210633 3.864400 20 C 6.826388 4.720849 5.237989 13.559325 3.841439 21 C 6.047879 2.196904 1.322915 12.271406 3.592778 22 C 2.313636 6.461965 7.933927 7.770537 4.805824 23 C 7.388277 5.367058 5.445452 14.481181 4.329588 24 C 2.452006 6.698579 8.599545 5.392198 5.541378 25 C 6.393905 1.322885 1.352374 11.729515 4.116152 26 C 3.740932 7.871596 9.663097 4.830547 6.827416 27 C 2.827275 6.511881 8.592443 4.832112 5.603598 28 C 4.874851 8.731714 10.591229 3.508915 7.926340 29 C 4.211899 7.523571 9.620479 3.510232 6.895668 30 C 5.068024 8.580264 10.575974 2.591131 7.960831 31 C 6.462643 9.712683 11.714561 1.162479 9.278408 32 H 3.327777 4.960946 6.080588 10.932836 2.142671 33 H 2.957493 2.728610 4.163987 9.442304 2.158854 34 H 4.052673 3.300425 3.916868 11.098515 2.193348 35 H 2.786647 5.283348 7.156335 9.301386 2.825797 36 H 4.056752 5.498578 6.956659 11.050969 2.763859 37 H 3.253748 6.380985 7.967317 10.131028 3.498647 38 H 3.779306 1.924603 4.053507 9.705115 1.932045 39 H 5.262974 3.549463 4.946796 11.503293 2.706994 40 H 7.578348 6.047559 5.742881 15.050569 4.727332 41 H 7.568413 5.299462 5.827971 13.969153 4.711577 42 H 6.398499 3.226009 2.151714 12.878575 4.001159 43 H 3.357428 7.319026 8.674759 7.741889 5.824665 44 H 7.098058 2.102355 2.148974 11.892217 4.950475 45 H 4.104278 8.276896 9.910860 5.632042 7.117915 46 H 2.445613 5.775919 7.936437 5.652446 4.823316 47 H 5.841743 9.677744 11.461578 3.490391 8.904966 48 H 4.841546 7.667760 9.824700 3.492912 7.224352 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822153 4.485574 17 C 3.566685 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440606 5.902381 4.274318 2.218421 19 C 4.436254 4.400037 2.450182 4.840669 5.823001 20 C 4.740654 4.802544 2.440861 4.679556 6.165780 21 C 4.893967 2.531337 3.604579 6.108640 5.428059 22 C 3.911239 4.570744 6.186448 4.755021 2.436641 23 C 5.068374 5.084474 2.796288 5.178007 6.524046 24 C 4.936318 5.562475 7.038331 5.324952 3.581464 25 C 5.633627 3.474076 4.211852 6.558674 6.141965 26 C 6.165913 6.696812 8.332076 6.600554 4.727165 27 C 5.215392 5.817176 7.052317 5.366788 4.118165 28 C 7.356753 7.825346 9.435241 7.674174 5.974061 29 C 6.577242 7.084422 8.321744 6.637874 5.503195 30 C 7.538503 7.999547 9.435848 7.695207 6.303438 31 C 8.912710 9.321905 10.734786 9.000641 7.713839 32 H 1.094529 2.815319 2.630509 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145808 2.576945 34 H 2.761201 1.090013 2.831087 4.230368 3.117161 35 H 2.163891 4.179222 3.540505 1.090952 2.740785 36 H 2.170751 4.235652 2.695548 1.093017 3.440418 37 H 2.163320 4.699201 4.010183 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777447 3.744241 39 H 3.755429 3.871274 2.129541 3.635112 4.939407 40 H 5.147263 5.084136 3.426236 5.618064 6.463659 41 H 5.624587 5.710980 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912449 6.384244 5.611307 43 H 4.945783 5.447446 7.187884 5.796361 3.496764 44 H 6.481318 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869989 8.599354 6.909075 4.857622 46 H 4.561169 5.220459 6.206692 4.603995 3.709171 47 H 8.296814 8.726556 10.419214 8.650228 6.871337 48 H 7.040633 7.519285 8.571943 6.966098 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811439 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733857 4.287351 6.818513 4.491435 4.968100 22 C 6.653070 7.288292 1.372840 8.005437 8.554124 23 C 2.367678 2.385500 8.642314 1.386613 1.385708 24 C 7.910807 7.791058 1.469612 9.261208 9.159367 25 C 4.869841 4.320266 7.246755 5.536084 5.045465 26 C 9.122215 9.148245 2.509674 10.487169 10.513430 27 C 8.110630 7.571606 2.480084 9.410840 8.942279 28 C 10.317349 10.141872 3.778319 11.674588 11.519794 29 C 9.431071 8.739443 3.759510 10.714043 10.099487 30 C 10.461337 9.964243 4.270470 11.783213 11.337534 31 C 11.806483 11.181521 5.699102 13.113755 12.544876 32 H 2.737049 3.849667 4.306281 3.965762 4.815726 33 H 4.135067 4.487948 3.618173 5.466189 5.743634 34 H 2.891704 4.126895 4.774065 4.169120 5.121120 35 H 4.555615 3.838203 4.085086 5.574622 4.989637 36 H 3.359776 2.996226 5.340808 4.140545 3.838753 37 H 4.536607 4.625540 4.294874 5.497349 5.570174 38 H 4.016866 2.900671 4.922070 5.071810 4.220004 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662469 4.779971 7.091241 4.347850 5.340107 43 H 7.571428 8.327547 2.219110 8.913137 9.580149 44 H 5.756532 4.869192 7.952459 6.317576 5.499403 45 H 9.245051 9.539796 2.743335 10.612906 10.879474 46 H 7.347832 6.611924 2.666417 8.602714 7.970683 47 H 11.248745 11.171933 4.654449 12.614968 12.548760 48 H 9.771305 8.822292 4.627364 10.999156 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035124 8.843287 0.000000 24 C 7.812693 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589205 7.940970 0.000000 26 C 8.862141 3.026626 11.096591 1.402549 9.064198 27 C 7.970144 3.773515 9.753588 1.402124 7.743743 28 C 9.899342 4.409307 12.200117 2.423994 9.888168 29 C 9.106548 4.955318 10.987190 2.424555 8.688504 30 C 10.014635 5.216015 12.155828 2.801069 9.721258 31 C 11.241087 6.621020 13.425775 4.229720 10.797806 32 H 4.930326 4.212156 4.836405 5.685532 6.023365 33 H 3.204254 3.815501 6.126467 4.642650 3.869750 34 H 2.645209 4.589947 5.111002 6.037899 4.133855 35 H 6.389551 4.861597 5.729225 4.885456 6.511154 36 H 6.128671 5.779456 4.317204 6.388270 6.558665 37 H 6.990755 4.636518 5.931932 5.352032 7.578438 38 H 3.677788 5.656151 5.121140 5.612096 3.142319 39 H 4.678452 7.270170 3.372959 7.412486 4.269621 40 H 5.000003 8.506771 2.161902 9.977054 6.282070 41 H 5.756074 9.426846 2.144175 9.832058 5.514595 42 H 1.081217 6.932726 5.129945 8.201081 3.147972 43 H 7.601872 1.080651 9.814569 2.947164 8.461411 44 H 3.133818 8.477080 6.176582 8.506056 1.081398 45 H 9.018599 2.730279 11.340672 2.164135 9.447492 46 H 7.359653 4.036571 8.847535 2.145799 7.026490 47 H 10.755757 5.070229 13.190919 3.407444 10.804889 48 H 9.430042 5.897184 11.140163 3.408207 8.785100 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136970 8.072390 7.515532 8.387995 33 H 5.722988 4.950932 6.823956 6.188605 7.029286 34 H 7.064717 6.497738 8.284413 7.805191 8.616512 35 H 6.221842 4.672685 7.160932 5.858538 7.009844 36 H 7.681642 6.353283 8.739097 7.592305 8.704876 37 H 6.510054 5.542147 7.606031 6.792184 7.733742 38 H 6.935848 5.266437 7.790160 6.342382 7.536036 39 H 8.799240 7.013713 9.684907 8.089064 9.373511 40 H 11.144189 10.235107 12.380559 11.565734 12.578977 41 H 11.211408 9.484435 12.144839 10.563665 11.854748 42 H 9.182155 8.519704 10.299903 9.712169 10.545929 43 H 2.919665 4.319344 4.254877 5.319398 5.297114 44 H 9.628461 8.158792 10.340778 8.982128 10.048035 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872740 1.084742 3.408492 2.158280 48 H 3.873341 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346517 3.260659 0.000000 34 H 9.978121 2.602796 1.779958 0.000000 35 H 8.251248 3.058822 4.252114 4.736961 0.000000 36 H 9.983293 2.498966 4.712831 4.525491 1.776459 37 H 9.042167 2.476299 4.854051 4.871672 1.774445 38 H 8.703359 4.031755 2.589338 3.459934 3.477965 39 H 10.522051 4.307728 4.524263 4.585402 3.528871 40 H 13.936266 4.492655 6.144198 4.648944 6.446978 41 H 12.999045 5.794668 6.597303 6.122059 5.549834 42 H 11.818745 4.889799 3.589297 2.545014 6.822234 43 H 6.631450 5.145562 4.654404 5.370171 5.918740 44 H 11.027672 6.955228 4.763435 5.186010 7.107044 45 H 4.580329 6.837413 5.915412 7.075664 6.690369 46 H 4.597039 5.568318 4.474277 5.998580 3.809743 47 H 2.673508 8.950710 7.707127 9.120084 8.182310 48 H 2.674384 8.044794 6.687059 8.335560 6.072943 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812850 0.000000 39 H 3.147054 4.691985 2.415593 0.000000 40 H 4.946930 6.145431 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770416 2.500501 4.298465 42 H 6.392530 7.163951 4.507656 5.346126 4.635685 43 H 6.816069 5.598815 6.649562 8.330704 9.346435 44 H 7.242012 8.324911 3.666386 4.653250 7.098189 45 H 7.995431 6.727332 7.455616 9.302928 11.180913 46 H 5.518178 4.924211 4.365679 5.997827 9.479395 47 H 9.726729 8.522567 8.817002 10.741567 13.282998 48 H 7.835612 7.201645 6.436601 8.065918 11.908717 41 42 43 44 45 41 H 0.000000 42 H 6.217543 0.000000 43 H 10.472029 7.596045 0.000000 44 H 5.778475 4.165007 9.283896 0.000000 45 H 11.649235 9.215921 2.257413 10.094337 0.000000 46 H 8.466173 7.973078 4.789492 7.416518 4.295726 47 H 13.195585 11.109035 4.704661 11.264541 2.453957 48 H 10.508265 10.124947 6.341301 8.959980 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758288 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478008299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2715 1524. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000518 -0.000002521 -0.000001708 2 9 0.000000258 -0.000001894 -0.000000287 3 9 -0.000000395 0.000001090 0.000000244 4 8 -0.000000278 0.000001167 0.000000532 5 7 0.000000276 -0.000000723 0.000002674 6 7 -0.000000075 -0.000000262 -0.000000997 7 7 -0.000000690 0.000000234 0.000003167 8 7 -0.000000028 -0.000000945 0.000004094 9 7 -0.000000513 0.000001893 -0.000000537 10 6 -0.000000094 -0.000000052 0.000000370 11 6 0.000000199 -0.000000280 -0.000001373 12 6 0.000000207 -0.000001138 0.000001014 13 6 -0.000000038 0.000000336 0.000000097 14 6 -0.000000122 0.000000933 -0.000002177 15 6 0.000000356 -0.000000807 -0.000001494 16 6 0.000000312 -0.000000568 0.000000055 17 6 -0.000000311 0.000001612 0.000000470 18 6 0.000000386 -0.000000936 -0.000001335 19 6 -0.000000253 -0.000000421 -0.000000244 20 6 -0.000000412 0.000001862 0.000000492 21 6 0.000000217 -0.000001676 0.000003137 22 6 0.000000424 -0.000002251 -0.000001738 23 6 0.000000144 0.000000888 0.000000541 24 6 0.000000051 -0.000000406 -0.000001228 25 6 0.000000088 0.000000554 0.000004251 26 6 0.000000300 -0.000000968 -0.000001588 27 6 -0.000000097 0.000000951 -0.000000744 28 6 -0.000000020 -0.000000450 -0.000001467 29 6 -0.000000157 0.000001520 -0.000000525 30 6 -0.000000138 0.000000839 -0.000000878 31 6 -0.000000143 0.000001492 -0.000000764 32 1 0.000000360 -0.000001151 -0.000001579 33 1 0.000000201 -0.000001153 0.000001158 34 1 0.000000346 -0.000001987 0.000000874 35 1 -0.000000239 0.000001622 -0.000001967 36 1 -0.000000182 0.000001224 -0.000002223 37 1 0.000000049 0.000000540 -0.000003302 38 1 -0.000000293 0.000001230 0.000001530 39 1 -0.000000475 0.000002368 0.000000648 40 1 0.000000306 -0.000001178 -0.000000144 41 1 -0.000000542 0.000002849 0.000000776 42 1 0.000000312 -0.000002382 0.000003048 43 1 0.000000668 -0.000003031 -0.000001783 44 1 -0.000000446 0.000001021 0.000005031 45 1 0.000000474 -0.000002081 -0.000001680 46 1 -0.000000256 0.000001503 -0.000000660 47 1 0.000000238 -0.000001026 -0.000001449 48 1 -0.000000496 0.000002558 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005031 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000065 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 5.00D-11 DEPred=-3.63D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.60802159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64156 0.35844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 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0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 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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=-1.281951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706919 2.571204 2 9 0 -3.564564 -1.105306 1.741175 3 9 0 -7.000141 -1.093518 -1.430071 4 8 0 -0.861770 0.275476 -1.258438 5 7 0 -2.122296 2.034146 0.721353 6 7 0 1.547171 -1.025372 0.236489 7 7 0 -1.818821 2.733220 -0.392192 8 7 0 -3.501143 3.733177 0.724242 9 7 0 8.640333 0.951436 -1.672321 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263281 12 6 0 -1.423452 0.801866 1.019783 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802943 -2.518196 -0.931494 15 6 0 0.476646 -1.387766 0.874399 16 6 0 -3.962204 -0.885171 0.468912 17 6 0 -3.505776 -0.253420 -1.770219 18 6 0 2.647598 -0.971236 1.061109 19 6 0 -5.297949 -1.106797 0.179778 20 6 0 -4.837871 -0.462833 -2.111781 21 6 0 -3.127344 2.640809 1.370083 22 6 0 2.399823 -1.308863 2.368513 23 6 0 -5.713309 -0.886413 -1.124677 24 6 0 3.942190 -0.567592 0.494661 25 6 0 -2.675500 3.740229 -0.346823 26 6 0 5.121650 -0.596167 1.253082 27 6 0 4.007538 -0.140596 -0.839264 28 6 0 6.330160 -0.206279 0.701553 29 6 0 5.211338 0.250935 -1.402111 30 6 0 6.381965 0.221150 -0.632890 31 6 0 7.627019 0.623709 -1.206331 32 1 0 -1.531043 -2.011385 1.027989 33 1 0 -0.364662 1.030348 1.166958 34 1 0 -1.837360 0.404582 1.946591 35 1 0 -0.144506 -2.104971 -1.696924 36 1 0 -1.792997 -2.678376 -1.366030 37 1 0 -0.405642 -3.485393 -0.612998 38 1 0 -1.054404 1.230717 -1.320764 39 1 0 -2.797412 0.069843 -2.524666 40 1 0 -5.986399 -1.439277 0.947421 41 1 0 -5.196567 -0.303459 -3.122333 42 1 0 -3.541972 2.262177 2.294070 43 1 0 3.082639 -1.341136 3.205488 44 1 0 -2.695519 4.502738 -1.113375 45 1 0 5.102672 -0.932048 2.284615 46 1 0 3.095824 -0.119882 -1.425670 47 1 0 7.237120 -0.232991 1.296006 48 1 0 5.251775 0.581337 -2.434643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065161 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119296 4.802159 7 N 5.923250 4.725797 6.524354 2.776119 1.349364 8 N 7.145680 4.944603 6.338851 4.780482 2.188135 9 N 9.346871 12.839067 15.775454 9.535103 11.078633 10 C 3.854552 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361549 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378365 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964929 4.387511 5.647977 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651440 21 C 5.946711 3.789756 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128635 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122761 5.182871 6.602910 25 C 7.064442 5.350643 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547428 7.725027 27 C 4.970869 8.057671 11.064634 4.904996 6.688788 28 C 6.075239 9.989725 13.528781 7.469773 8.744364 29 C 6.288260 9.419983 12.285298 6.074857 7.840352 30 C 6.762081 10.311601 13.470138 7.270899 8.800192 31 C 8.186765 11.701658 14.729316 8.496089 10.037651 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271460 3.889745 7.435385 2.588338 2.072547 34 H 3.395943 2.303301 6.348265 3.352709 2.058610 35 H 4.378567 4.951429 6.934982 2.524533 5.185750 36 H 4.785601 3.907393 5.443365 3.099032 5.164637 37 H 3.825297 4.602795 7.062300 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850982 3.412645 6.090062 4.873477 2.130944 43 H 2.446807 6.810663 11.100098 6.172393 6.682425 44 H 7.999592 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041726 7.965064 46 H 4.899610 7.440480 10.142805 3.980808 6.039729 47 H 6.775534 10.845989 14.521419 8.507394 9.647217 48 H 7.111893 9.900002 12.406601 6.233173 8.151557 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686786 12.684520 0.000000 10 C 3.225042 2.970196 4.486084 10.372392 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605098 10.418713 1.545763 13 C 4.665270 3.410805 4.381639 11.814026 1.533405 14 C 3.019229 5.375893 7.007240 10.087747 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648323 12.914408 2.574928 17 C 5.491362 3.696592 4.702692 12.206114 2.546351 18 C 1.376179 5.981972 7.749323 6.861572 4.432242 19 C 6.845839 5.213176 5.191368 14.210640 3.864400 20 C 6.826389 4.720847 5.237973 13.559324 3.841439 21 C 6.047893 2.196903 1.322916 12.271448 3.592775 22 C 2.313636 6.461957 7.933927 7.770537 4.805820 23 C 7.388278 5.367058 5.445437 14.481182 4.329588 24 C 2.452006 6.698591 8.599566 5.392198 5.541382 25 C 6.393916 1.322884 1.352374 11.729552 4.116153 26 C 3.740933 7.871588 9.663098 4.830547 6.827414 27 C 2.827274 6.511924 8.592495 4.832112 5.603613 28 C 4.874851 8.731714 10.591239 3.508915 7.926340 29 C 4.211898 7.523617 9.620536 3.510231 6.895683 30 C 5.068025 8.580288 10.576010 2.591131 7.960840 31 C 6.462643 9.712711 11.714602 1.162478 9.278418 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957509 2.728608 4.163989 9.442334 2.158854 34 H 4.052687 3.300425 3.916868 11.098541 2.193348 35 H 2.786646 5.283347 7.156328 9.301378 2.825795 36 H 4.056750 5.498582 6.956653 11.050961 2.763861 37 H 3.253738 6.380986 7.967314 10.131006 3.498647 38 H 3.779308 1.924603 4.053503 9.705129 1.932045 39 H 5.262972 3.549460 4.946783 11.503291 2.706994 40 H 7.578353 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299459 5.827953 13.969148 4.711577 42 H 6.398515 3.226009 2.151714 12.878620 4.001155 43 H 3.357428 7.319016 8.674758 7.741890 5.824661 44 H 7.098067 2.102355 2.148974 11.892254 4.950477 45 H 4.104280 8.276869 9.910839 5.632042 7.117907 46 H 2.445611 5.775986 7.936509 5.652445 4.823341 47 H 5.841743 9.677732 11.461575 3.490392 8.904963 48 H 4.841544 7.667825 9.824776 3.492912 7.224373 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913291 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840666 5.823005 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178004 6.524048 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696812 8.332074 6.600559 4.727166 27 C 5.215390 5.817211 7.052327 5.366770 4.118164 28 C 7.356753 7.825351 9.435241 7.674175 5.974061 29 C 6.577241 7.084457 8.321754 6.637857 5.503194 30 C 7.538503 7.999569 9.435854 7.695199 6.303438 31 C 8.912710 9.321929 10.734792 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624588 5.710977 3.426277 5.385978 7.023883 42 H 5.083042 2.871314 3.912438 6.384239 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009796 7.273818 6.979392 45 H 6.352769 6.869975 8.599349 6.909089 4.857624 46 H 4.561167 5.220510 6.206708 4.603966 3.709170 47 H 8.296815 8.726554 10.419212 8.650234 6.871337 48 H 7.040631 7.519332 8.571957 6.966073 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287338 6.818526 4.491425 4.968085 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320260 7.246761 5.536082 5.045458 26 C 9.122217 9.148241 2.509674 10.487171 10.513427 27 C 8.110641 7.571611 2.480084 9.410849 8.942281 28 C 10.317352 10.141869 3.778319 11.674591 11.519790 29 C 9.431083 8.739448 3.759510 10.714052 10.099489 30 C 10.461345 9.964244 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113761 12.544875 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126895 4.774076 4.169121 5.121119 35 H 4.555609 3.838196 4.085089 5.574615 4.989629 36 H 3.359770 2.996229 5.340807 4.140539 3.838754 37 H 4.536608 4.625542 4.294869 5.497351 5.570177 38 H 4.016867 2.900672 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779957 7.091258 4.347835 5.340089 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756534 4.869189 7.952464 6.317576 5.499397 45 H 9.245050 9.539790 2.743336 10.612906 10.879469 46 H 7.347848 6.611934 2.666417 8.602726 7.970689 47 H 11.248746 11.171928 4.654449 12.614969 12.548755 48 H 9.771319 8.822300 4.627364 10.999166 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812715 2.537656 9.795538 0.000000 25 C 2.088218 7.656715 5.589200 7.940985 0.000000 26 C 8.862145 3.026626 11.096591 1.402549 9.064192 27 C 7.970193 3.773517 9.753593 1.402124 7.743791 28 C 9.899354 4.409307 12.200116 2.423994 9.888171 29 C 9.106601 4.955320 10.987194 2.424555 8.688556 30 C 10.014670 5.216015 12.155830 2.801069 9.721287 31 C 11.241127 6.621021 13.425777 4.229721 10.797840 32 H 4.930326 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642668 3.869750 34 H 2.645209 4.589949 5.111002 6.037915 4.133856 35 H 6.389545 4.861603 5.729216 4.885455 6.511149 36 H 6.128665 5.779458 4.317201 6.388268 6.558665 37 H 6.990753 4.636522 5.931934 5.352020 7.578438 38 H 3.677784 5.656140 5.121141 5.612098 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269614 40 H 4.999994 8.506776 2.161903 9.977060 6.282070 41 H 5.756058 9.426844 2.144175 9.832055 5.514585 42 H 1.081217 6.932734 5.129927 8.201106 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461404 44 H 3.133818 8.477073 6.176579 8.506069 1.081398 45 H 9.018583 2.730278 11.340670 2.164135 9.447465 46 H 7.359720 4.036573 8.847542 2.145799 7.026561 47 H 10.755758 5.070228 13.190917 3.407444 10.804879 48 H 9.430111 5.897185 11.140169 3.408207 8.785174 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722988 4.950976 6.823964 6.188649 7.029312 34 H 7.064720 6.497772 8.284422 7.805226 8.616535 35 H 6.221851 4.672668 7.160937 5.858521 7.009839 36 H 7.681647 6.353269 8.739099 7.592291 8.704870 37 H 6.510057 5.542114 7.606028 6.792151 7.733723 38 H 6.935837 5.266460 7.790155 6.342406 7.536046 39 H 8.799233 7.013716 9.684901 8.089067 9.373510 40 H 11.144193 10.235116 12.380564 11.565744 12.578984 41 H 11.211403 9.484434 12.144834 10.563664 11.854744 42 H 9.182164 8.519754 10.299921 9.712223 10.545967 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628452 8.158839 10.340778 8.982181 10.048064 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346545 3.260659 0.000000 34 H 9.978146 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252119 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042147 2.476300 4.854054 4.871675 1.774444 38 H 8.703371 4.031756 2.589335 3.459932 3.477963 39 H 10.522050 4.307733 4.524261 4.585401 3.528864 40 H 13.936274 4.492661 6.144198 4.648945 6.446970 41 H 12.999041 5.794674 6.597300 6.122058 5.549825 42 H 11.818788 4.889798 3.589302 2.545015 6.822228 43 H 6.631452 5.145561 4.654398 5.370172 5.918746 44 H 11.027706 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837415 5.915394 7.075654 6.690388 46 H 4.597039 5.568315 4.474340 5.998626 3.809711 47 H 2.673509 8.950710 7.707125 9.120085 8.182320 48 H 2.674384 8.044790 6.687114 8.335603 6.072918 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691987 2.415592 0.000000 40 H 4.946923 6.145433 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598820 6.649550 8.330698 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995445 6.727352 7.455595 9.302919 11.180916 46 H 5.518154 4.924162 4.365721 5.997835 9.479407 47 H 9.726735 8.522572 8.816990 10.741559 13.283001 48 H 7.835591 7.201601 6.436638 8.065925 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283887 0.000000 45 H 11.649229 9.215912 2.257408 10.094306 0.000000 46 H 8.466175 7.973144 4.789495 7.416590 4.295727 47 H 13.195578 11.109043 4.704659 11.264527 2.453956 48 H 10.508265 10.125015 6.341304 8.960057 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474823079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2470 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000647 -0.000002475 -0.000001802 2 9 0.000000356 -0.000001846 -0.000000406 3 9 -0.000000298 0.000001106 0.000000291 4 8 -0.000000252 0.000001228 0.000000549 5 7 -0.000000030 -0.000000759 0.000002529 6 7 -0.000000135 -0.000000233 -0.000001313 7 7 -0.000000121 0.000000223 0.000003143 8 7 -0.000000006 -0.000000913 0.000004500 9 7 -0.000000425 0.000001928 -0.000000556 10 6 -0.000000113 0.000000038 0.000000140 11 6 0.000000134 -0.000000326 -0.000001249 12 6 0.000000155 -0.000001104 0.000001146 13 6 -0.000000171 0.000000288 0.000000289 14 6 -0.000000101 0.000000881 -0.000002203 15 6 0.000000129 -0.000000861 -0.000001365 16 6 0.000000261 -0.000000576 -0.000000151 17 6 -0.000000217 0.000001568 0.000000624 18 6 0.000000376 -0.000000944 -0.000001172 19 6 0.000000123 -0.000000398 0.000000034 20 6 -0.000000320 0.000001895 0.000000455 21 6 0.000000203 -0.000001482 0.000003218 22 6 0.000000396 -0.000002310 -0.000001560 23 6 -0.000000208 0.000000838 0.000000378 24 6 0.000000127 -0.000000353 -0.000001226 25 6 -0.000000241 0.000000255 0.000004184 26 6 0.000000355 -0.000001057 -0.000001411 27 6 -0.000000131 0.000000989 -0.000000886 28 6 0.000000147 -0.000000466 -0.000001342 29 6 -0.000000240 0.000001576 -0.000000647 30 6 -0.000000202 0.000000807 -0.000000825 31 6 -0.000000098 0.000001501 -0.000000798 32 1 0.000000289 -0.000001074 -0.000001629 33 1 0.000000169 -0.000001169 0.000001158 34 1 0.000000365 -0.000001965 0.000000805 35 1 -0.000000234 0.000001629 -0.000001961 36 1 -0.000000133 0.000001245 -0.000002203 37 1 0.000000025 0.000000563 -0.000003265 38 1 -0.000000280 0.000001216 0.000001455 39 1 -0.000000494 0.000002345 0.000000661 40 1 0.000000224 -0.000001172 -0.000000209 41 1 -0.000000589 0.000002842 0.000000734 42 1 0.000000374 -0.000002385 0.000002916 43 1 0.000000659 -0.000003044 -0.000001811 44 1 -0.000000380 0.000000980 0.000004994 45 1 0.000000453 -0.000002080 -0.000001778 46 1 -0.000000307 0.000001503 -0.000000617 47 1 0.000000241 -0.000001026 -0.000001502 48 1 -0.000000481 0.000002576 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001364 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 0.000000037 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -4.96D-11 DEPred=-1.28D-11 R= 3.87D+00 Trust test= 3.87D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.58804756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.036556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706944 2.571203 2 9 0 -3.564558 -1.105283 1.741185 3 9 0 -7.000149 -1.093516 -1.430047 4 8 0 -0.861771 0.275452 -1.258454 5 7 0 -2.122277 2.034148 0.721328 6 7 0 1.547165 -1.025375 0.236493 7 7 0 -1.818808 2.733208 -0.392227 8 7 0 -3.501108 3.733193 0.724215 9 7 0 8.640317 0.951490 -1.672299 10 6 0 -1.551564 -0.214014 -0.138231 11 6 0 -0.886402 -1.566817 0.263285 12 6 0 -1.423440 0.801867 1.019765 13 6 0 -3.028294 -0.454906 -0.473743 14 6 0 -0.802951 -2.518215 -0.931482 15 6 0 0.476641 -1.387776 0.874402 16 6 0 -3.962203 -0.885160 0.468921 17 6 0 -3.505781 -0.253439 -1.770219 18 6 0 2.647594 -0.971247 1.061111 19 6 0 -5.297950 -1.106784 0.179795 20 6 0 -4.837878 -0.462849 -2.111773 21 6 0 -3.127312 2.640828 1.370064 22 6 0 2.399822 -1.308885 2.368513 23 6 0 -5.713315 -0.886413 -1.124661 24 6 0 3.942184 -0.567592 0.494666 25 6 0 -2.675478 3.740225 -0.346859 26 6 0 5.121655 -0.596226 1.253069 27 6 0 4.007519 -0.140525 -0.839237 28 6 0 6.330161 -0.206324 0.701544 29 6 0 5.211316 0.251020 -1.402080 30 6 0 6.381954 0.221178 -0.632877 31 6 0 7.627005 0.623751 -1.206314 32 1 0 -1.531051 -2.011383 1.027996 33 1 0 -0.364647 1.030343 1.166933 34 1 0 -1.837346 0.404593 1.946578 35 1 0 -0.144508 -2.105002 -1.696913 36 1 0 -1.793005 -2.678391 -1.366021 37 1 0 -0.405660 -3.485413 -0.612976 38 1 0 -1.054403 1.230693 -1.320791 39 1 0 -2.797418 0.069811 -2.524673 40 1 0 -5.986400 -1.439251 0.947444 41 1 0 -5.196578 -0.303487 -3.122326 42 1 0 -3.541932 2.262210 2.294060 43 1 0 3.082640 -1.341162 3.205487 44 1 0 -2.695498 4.502725 -1.113420 45 1 0 5.102686 -0.932167 2.284582 46 1 0 3.095797 -0.119768 -1.425630 47 1 0 7.237131 -0.233082 1.295982 48 1 0 5.251743 0.581477 -2.434595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602975 4.267238 6.291519 0.000000 5 N 5.065179 3.602265 6.180965 2.932819 0.000000 6 N 2.560107 5.329184 8.708535 3.119293 4.802141 7 N 5.923271 4.725791 6.524353 2.776119 1.349364 8 N 7.145697 4.944604 6.338869 4.780487 2.188135 9 N 9.346869 12.839048 15.775452 9.535091 11.078584 10 C 3.854562 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662792 2.956697 6.379164 2.404759 1.447742 13 C 5.009925 2.369910 4.134969 2.417234 2.905934 14 C 3.915645 4.094631 6.378369 2.813351 5.019603 15 C 1.747745 4.142754 7.829397 3.017739 4.299695 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249391 3.613731 3.609994 2.744525 3.654441 18 C 2.535796 6.250704 9.964926 4.387514 5.647966 19 C 6.529317 2.332935 2.342915 4.864033 4.499289 20 C 7.394563 4.108449 2.353276 4.133119 4.651446 21 C 5.946725 3.789758 6.065049 4.199618 1.341273 22 C 1.711199 6.000736 10.140755 5.128646 5.859905 23 C 7.488703 3.588611 1.338691 4.990522 4.983262 24 C 3.976586 7.628506 11.122759 5.182869 6.602887 25 C 7.064462 5.350639 6.575799 4.015618 2.087523 26 C 4.701109 8.714797 12.425157 6.547438 7.725035 27 C 4.970868 8.057648 11.064628 4.904973 6.688719 28 C 6.075239 9.989717 13.528783 7.469778 8.744360 29 C 6.288259 9.419959 12.285293 6.074833 7.840280 30 C 6.762080 10.311584 13.470136 7.270889 8.800152 31 C 8.186764 11.701640 14.729314 8.496078 10.037605 32 H 2.769122 2.337693 6.065928 3.302333 4.099990 33 H 3.271482 3.889742 7.435386 2.588338 2.072547 34 H 3.395956 2.303297 6.348265 3.352709 2.058610 35 H 4.378556 4.951434 6.934993 2.524534 5.185752 36 H 4.785595 3.907403 5.443369 3.099025 5.164636 37 H 3.825281 4.602796 7.062298 3.843017 5.932343 38 H 5.198636 4.597103 6.384809 0.976462 2.440521 39 H 6.457126 4.490757 4.496052 2.322139 3.853694 40 H 6.932516 2.570384 2.607620 5.836781 5.200680 41 H 8.350056 5.192312 2.596310 4.753919 5.448811 42 H 5.850992 3.412652 6.090085 4.873482 2.130943 43 H 2.446808 6.810658 11.100096 6.172405 6.682434 44 H 7.999613 6.352464 7.067403 4.610144 3.128698 45 H 4.432394 8.685987 12.661086 7.041746 7.965104 46 H 4.899608 7.440449 10.142796 3.980764 6.039626 47 H 6.775535 10.845987 14.521422 8.507406 9.647232 48 H 7.111891 9.899973 12.406594 6.233138 8.151458 6 7 8 9 10 6 N 0.000000 7 N 5.084488 0.000000 8 N 6.954632 2.253119 0.000000 9 N 7.606857 10.686739 12.684453 0.000000 10 C 3.225034 2.970194 4.486088 10.372376 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574468 2.424895 3.605097 10.418675 1.545763 13 C 4.665265 3.410803 4.381648 11.814016 1.533405 14 C 3.019236 5.375891 7.007246 10.087763 2.549316 15 C 1.297799 4.884256 6.486091 8.865858 2.552794 16 C 5.516051 4.292821 4.648330 12.914395 2.574927 17 C 5.491361 3.696593 4.702708 12.206110 2.546351 18 C 1.376179 5.981967 7.749309 6.861572 4.432240 19 C 6.845834 5.213173 5.191378 14.210630 3.864400 20 C 6.826388 4.720848 5.237992 13.559322 3.841439 21 C 6.047873 2.196904 1.322915 12.271386 3.592779 22 C 2.313636 6.461970 7.933931 7.770536 4.805826 23 C 7.388276 5.367057 5.445453 14.481178 4.329588 24 C 2.452006 6.698574 8.599537 5.392198 5.541375 25 C 6.393900 1.322885 1.352374 11.729494 4.116153 26 C 3.740931 7.871604 9.663105 4.830547 6.827419 27 C 2.827277 6.511854 8.592413 4.832112 5.603589 28 C 4.874851 8.731718 10.591231 3.508915 7.926340 29 C 4.211900 7.523543 9.620447 3.510231 6.895659 30 C 5.068025 8.580251 10.575957 2.591131 7.960827 31 C 6.462643 9.712668 11.714541 1.162479 9.278403 32 H 3.327777 4.960946 6.080589 10.932837 2.142671 33 H 2.957486 2.728611 4.163987 9.442290 2.158854 34 H 4.052668 3.300425 3.916868 11.098503 2.193348 35 H 2.786649 5.283348 7.156337 9.301392 2.825798 36 H 4.056754 5.498577 6.956660 11.050975 2.763859 37 H 3.253753 6.380985 7.967318 10.131040 3.498646 38 H 3.779303 1.924603 4.053508 9.705107 1.932045 39 H 5.262972 3.549463 4.946799 11.503290 2.706994 40 H 7.578347 6.047558 5.742881 15.050566 4.727332 41 H 7.568412 5.299461 5.827974 13.969152 4.711577 42 H 6.398493 3.226009 2.151713 12.878555 4.001161 43 H 3.357429 7.319032 8.674763 7.741887 5.824667 44 H 7.098053 2.102355 2.148974 11.892196 4.950476 45 H 4.104276 8.276917 9.910883 5.632042 7.117921 46 H 2.445615 5.775875 7.936391 5.652446 4.823301 47 H 5.841742 9.677756 11.461589 3.490391 8.904969 48 H 4.841547 7.667718 9.824653 3.492912 7.224339 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822155 4.485574 17 C 3.566685 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440603 5.902380 4.274319 2.218421 19 C 4.436254 4.400037 2.450182 4.840670 5.823001 20 C 4.740655 4.802544 2.440861 4.679557 6.165781 21 C 4.893967 2.531337 3.604581 6.108641 5.428058 22 C 3.911239 4.570748 6.186449 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178008 6.524046 24 C 4.936318 5.562469 7.038330 5.324954 3.581464 25 C 5.633628 3.474077 4.211853 6.558674 6.141965 26 C 6.165912 6.696817 8.332078 6.600550 4.727165 27 C 5.215393 5.817156 7.052311 5.366800 4.118166 28 C 7.356752 7.825346 9.435242 7.674172 5.974061 29 C 6.577244 7.084402 8.321737 6.637886 5.503196 30 C 7.538503 7.999537 9.435845 7.695212 6.303438 31 C 8.912710 9.321893 10.734783 9.000647 7.713839 32 H 1.094529 2.815320 2.630509 2.150944 2.107915 33 H 2.798937 1.093116 3.463062 4.145808 2.576945 34 H 2.761201 1.090013 2.831087 4.230368 3.117160 35 H 2.163891 4.179222 3.540506 1.090952 2.740784 36 H 2.170751 4.235652 2.695549 1.093017 3.440418 37 H 2.163320 4.699201 4.010183 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777446 3.744242 39 H 3.755428 3.871274 2.129541 3.635111 4.939407 40 H 5.147263 5.084136 3.426236 5.618066 6.463659 41 H 5.624587 5.710980 3.426277 5.385979 7.023883 42 H 5.083044 2.871313 3.912452 6.384246 5.611307 43 H 4.945783 5.447450 7.187885 5.796360 3.496764 44 H 6.481319 4.457013 5.009796 7.273819 6.979392 45 H 6.352763 6.870004 8.599359 6.909064 4.857620 46 H 4.561172 5.220428 6.206681 4.604016 3.709173 47 H 8.296813 8.726563 10.419217 8.650222 6.871336 48 H 7.040636 7.519258 8.571934 6.966115 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636830 6.811439 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733858 4.287353 6.818510 4.491437 4.968102 22 C 6.653071 7.288294 1.372841 8.005437 8.554125 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910806 7.791057 1.469613 9.261206 9.159366 25 C 4.869841 4.320267 7.246754 5.536083 5.045466 26 C 9.122217 9.148246 2.509674 10.487170 10.513432 27 C 8.110624 7.571601 2.480084 9.410835 8.942275 28 C 10.317349 10.141873 3.778319 11.674588 11.519795 29 C 9.431065 8.739438 3.759510 10.714038 10.099483 30 C 10.461334 9.964241 4.270470 11.783211 11.337533 31 C 11.806479 11.181519 5.699102 13.113752 12.544874 32 H 2.737050 3.849667 4.306280 3.965763 4.815726 33 H 4.135067 4.487948 3.618170 5.466189 5.743634 34 H 2.891704 4.126895 4.774062 4.169120 5.121120 35 H 4.555617 3.838205 4.085087 5.574624 4.989639 36 H 3.359778 2.996226 5.340808 4.140547 3.838753 37 H 4.536608 4.625539 4.294876 5.497350 5.570174 38 H 4.016865 2.900670 4.922070 5.071809 4.220003 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662471 4.779975 7.091237 4.347853 5.340111 43 H 7.571429 8.327549 2.219110 8.913138 9.580151 44 H 5.756532 4.869193 7.952458 6.317575 5.499403 45 H 9.245055 9.539800 2.743335 10.612909 10.879477 46 H 7.347823 6.611916 2.666417 8.602707 7.970677 47 H 11.248747 11.171936 4.654449 12.614970 12.548762 48 H 9.771296 8.822284 4.627365 10.999149 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035126 8.843288 0.000000 24 C 7.812685 2.537656 9.795536 0.000000 25 C 2.088218 7.656725 5.589204 7.940963 0.000000 26 C 8.862147 3.026627 11.096592 1.402549 9.064207 27 C 7.970116 3.773515 9.753585 1.402124 7.743714 28 C 9.899343 4.409308 12.200117 2.423994 9.888171 29 C 9.106518 4.955318 10.987186 2.424555 8.688472 30 C 10.014620 5.216014 12.155827 2.801069 9.721243 31 C 11.241069 6.621020 13.425773 4.229720 10.797787 32 H 4.930328 4.212155 4.836406 5.685532 6.023366 33 H 3.204253 3.815505 6.126467 4.642643 3.869750 34 H 2.645209 4.589949 5.111002 6.037893 4.133856 35 H 6.389552 4.861596 5.729227 4.885458 6.511155 36 H 6.128672 5.779455 4.317206 6.388272 6.558664 37 H 6.990756 4.636516 5.931932 5.352037 7.578439 38 H 3.677789 5.656156 5.121139 5.612093 3.142320 39 H 4.678454 7.270171 3.372959 7.412485 4.269623 40 H 5.000004 8.506771 2.161903 9.977052 6.282069 41 H 5.756077 9.426847 2.144175 9.832058 5.514596 42 H 1.081217 6.932728 5.129949 8.201073 3.147972 43 H 7.601876 1.080651 9.814570 2.947164 8.461417 44 H 3.133818 8.477085 6.176581 8.506050 1.081399 45 H 9.018619 2.730281 11.340674 2.164135 9.447516 46 H 7.359611 4.036570 8.847529 2.145799 7.026443 47 H 10.755767 5.070230 13.190921 3.407444 10.804902 48 H 9.430001 5.897183 11.140158 3.408207 8.785053 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452103 1.428652 32 H 6.805278 6.136971 8.072389 7.515533 8.387995 33 H 5.722994 4.950908 6.823958 6.188581 7.029274 34 H 7.064721 6.497720 8.284413 7.805173 8.616502 35 H 6.221838 4.672698 7.160930 5.858550 7.009849 36 H 7.681638 6.353294 8.739095 7.592316 8.704881 37 H 6.510048 5.542167 7.606029 6.792204 7.733751 38 H 6.935854 5.266420 7.790163 6.342365 7.536030 39 H 8.799242 7.013708 9.684908 8.089059 9.373509 40 H 11.144190 10.235103 12.380560 11.565730 12.578975 41 H 11.211409 9.484432 12.144840 10.563663 11.854747 42 H 9.182160 8.519677 10.299903 9.712141 10.545913 43 H 2.919666 4.319343 4.254878 5.319396 5.297114 44 H 9.628471 8.158761 10.340782 8.982095 10.048020 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346503 3.260659 0.000000 34 H 9.978110 2.602797 1.779958 0.000000 35 H 8.251254 3.058822 4.252113 4.736961 0.000000 36 H 9.983298 2.498967 4.712830 4.525491 1.776459 37 H 9.042178 2.476299 4.854051 4.871672 1.774445 38 H 8.703351 4.031755 2.589339 3.459934 3.477965 39 H 10.522049 4.307727 4.524263 4.585402 3.528871 40 H 13.936263 4.492656 6.144198 4.648944 6.446980 41 H 12.999044 5.794668 6.597303 6.122060 5.549835 42 H 11.818727 4.889802 3.589297 2.545014 6.822236 43 H 6.631449 5.145562 4.654409 5.370174 5.918738 44 H 11.027653 6.955229 4.763435 5.186010 7.107044 45 H 4.580330 6.837410 5.915430 7.075677 6.690358 46 H 4.597039 5.568321 4.474239 5.998553 3.809767 47 H 2.673508 8.950708 7.707135 9.120089 8.182304 48 H 2.674384 8.044796 6.687027 8.335535 6.072962 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978507 4.812850 0.000000 39 H 3.147052 4.691984 2.415592 0.000000 40 H 4.946933 6.145433 6.049635 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500501 4.298466 42 H 6.392532 7.163953 4.507657 5.346129 4.635688 43 H 6.816068 5.598813 6.649567 8.330706 9.346436 44 H 7.242012 8.324912 3.666387 4.653252 7.098188 45 H 7.995421 6.727316 7.455630 9.302932 11.180916 46 H 5.518196 4.924243 4.365649 5.997818 9.479388 47 H 9.726723 8.522560 8.817010 10.741570 13.283000 48 H 7.835628 7.201673 6.436576 8.065910 11.908710 41 42 43 44 45 41 H 0.000000 42 H 6.217547 0.000000 43 H 10.472031 7.596048 0.000000 44 H 5.778476 4.165007 9.283903 0.000000 45 H 11.649237 9.215940 2.257416 10.094362 0.000000 46 H 8.466168 7.973039 4.789490 7.416469 4.295727 47 H 13.195587 11.109043 4.704662 11.264555 2.453957 48 H 10.508261 10.124908 6.341299 8.959929 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479085114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1668 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002600 -0.000001469 2 9 0.000000357 -0.000001920 -0.000000087 3 9 -0.000000233 0.000001121 0.000000288 4 8 -0.000000336 0.000001214 0.000000585 5 7 0.000000282 -0.000000710 0.000002491 6 7 0.000000070 -0.000000308 -0.000000926 7 7 -0.000000634 0.000000311 0.000003159 8 7 -0.000000083 -0.000000944 0.000004177 9 7 -0.000000446 0.000001895 -0.000000576 10 6 -0.000000045 0.000000033 0.000000290 11 6 0.000000174 -0.000000287 -0.000001451 12 6 0.000000183 -0.000001164 0.000001029 13 6 0.000000156 0.000000360 0.000000266 14 6 -0.000000102 0.000000981 -0.000002149 15 6 0.000000480 -0.000000715 -0.000001662 16 6 0.000000183 -0.000000565 -0.000000135 17 6 -0.000000448 0.000001614 0.000000303 18 6 0.000000395 -0.000000868 -0.000001480 19 6 -0.000000371 -0.000000420 -0.000000369 20 6 -0.000000391 0.000001847 0.000000569 21 6 0.000000126 -0.000001580 0.000003265 22 6 0.000000425 -0.000002200 -0.000001888 23 6 0.000000060 0.000000852 0.000000559 24 6 0.000000012 -0.000000424 -0.000001220 25 6 0.000000200 0.000000385 0.000004169 26 6 0.000000044 -0.000000991 -0.000001632 27 6 -0.000000155 0.000000855 -0.000000515 28 6 0.000000044 -0.000000442 -0.000001412 29 6 -0.000000264 0.000001517 -0.000000605 30 6 -0.000000134 0.000000824 -0.000000860 31 6 -0.000000084 0.000001535 -0.000000770 32 1 0.000000266 -0.000001182 -0.000001538 33 1 0.000000200 -0.000001168 0.000001142 34 1 0.000000345 -0.000002002 0.000000909 35 1 -0.000000246 0.000001619 -0.000001945 36 1 -0.000000201 0.000001213 -0.000002232 37 1 0.000000062 0.000000532 -0.000003291 38 1 -0.000000275 0.000001209 0.000001533 39 1 -0.000000484 0.000002371 0.000000650 40 1 0.000000326 -0.000001167 -0.000000162 41 1 -0.000000523 0.000002849 0.000000810 42 1 0.000000308 -0.000002439 0.000003064 43 1 0.000000645 -0.000003037 -0.000001770 44 1 -0.000000447 0.000001019 0.000005032 45 1 0.000000482 -0.000002059 -0.000001706 46 1 -0.000000232 0.000001495 -0.000000641 47 1 0.000000266 -0.000001011 -0.000001457 48 1 -0.000000464 0.000002556 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005032 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000074 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 3.82D-11 DEPred=-1.04D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.69040893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32853 0.67147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 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D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01185 D103 0.00422 -0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13028 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.431516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706922 2.571205 2 9 0 -3.564563 -1.105299 1.741178 3 9 0 -7.000142 -1.093520 -1.430066 4 8 0 -0.861770 0.275470 -1.258441 5 7 0 -2.122292 2.034147 0.721346 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818819 2.733217 -0.392202 8 7 0 -3.501137 3.733180 0.724232 9 7 0 8.640329 0.951448 -1.672316 10 6 0 -1.551565 -0.214007 -0.138224 11 6 0 -0.886399 -1.566810 0.263283 12 6 0 -1.423450 0.801868 1.019779 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518200 -0.931490 15 6 0 0.476645 -1.387768 0.874401 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505776 -0.253426 -1.770219 18 6 0 2.647598 -0.971238 1.061110 19 6 0 -5.297949 -1.106794 0.179782 20 6 0 -4.837871 -0.462838 -2.111780 21 6 0 -3.127338 2.640814 1.370077 22 6 0 2.399824 -1.308867 2.368514 23 6 0 -5.713310 -0.886414 -1.124673 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675496 3.740228 -0.346834 26 6 0 5.121653 -0.596189 1.253076 27 6 0 4.007532 -0.140572 -0.839255 28 6 0 6.330162 -0.206298 0.701549 29 6 0 5.211331 0.250962 -1.402102 30 6 0 6.381963 0.221156 -0.632887 31 6 0 7.627016 0.623719 -1.206328 32 1 0 -1.531044 -2.011384 1.027992 33 1 0 -0.364659 1.030348 1.166952 34 1 0 -1.837356 0.404587 1.946589 35 1 0 -0.144507 -2.104978 -1.696920 36 1 0 -1.792999 -2.678381 -1.366025 37 1 0 -0.405645 -3.485397 -0.612991 38 1 0 -1.054404 1.230711 -1.320771 39 1 0 -2.797413 0.069833 -2.524668 40 1 0 -5.986399 -1.439270 0.947426 41 1 0 -5.196568 -0.303469 -3.122332 42 1 0 -3.541964 2.262185 2.294066 43 1 0 3.082640 -1.341140 3.205489 44 1 0 -2.695516 4.502734 -1.113389 45 1 0 5.102678 -0.932090 2.284603 46 1 0 3.095815 -0.119842 -1.425656 47 1 0 7.237126 -0.233027 1.295996 48 1 0 5.251765 0.581383 -2.434627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065165 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802155 7 N 5.923255 4.725795 6.524353 2.776119 1.349364 8 N 7.145685 4.944601 6.338854 4.780483 2.188135 9 N 9.346870 12.839063 15.775453 9.535100 11.078622 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417233 2.905933 14 C 3.915652 4.094628 6.378365 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133118 4.651441 21 C 5.946715 3.789755 6.065035 4.199614 1.341273 22 C 1.711199 6.000741 10.140756 5.128637 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182871 6.602906 25 C 7.064447 5.350641 6.575794 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547432 7.725034 27 C 4.970869 8.057664 11.064631 4.904989 6.688768 28 C 6.075239 9.989725 13.528782 7.469775 8.744367 29 C 6.288260 9.419977 12.285296 6.074850 7.840332 30 C 6.762081 10.311597 13.470137 7.270896 8.800184 31 C 8.186765 11.701655 14.729315 8.496086 10.037641 32 H 2.769123 2.337696 6.065934 3.302333 4.099991 33 H 3.271466 3.889744 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934983 2.524532 5.185750 36 H 4.785600 3.907395 5.443365 3.099032 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932344 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850985 3.412645 6.090066 4.873478 2.130943 43 H 2.446808 6.810663 11.100098 6.172396 6.682428 44 H 7.999597 6.352466 7.067400 4.610144 3.128699 45 H 4.432395 8.685987 12.661085 7.041733 7.965082 46 H 4.899610 7.440470 10.142801 3.980793 6.039696 47 H 6.775535 10.845991 14.521421 8.507399 9.647228 48 H 7.111892 9.899994 12.406598 6.233162 8.151528 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686776 12.684506 0.000000 10 C 3.225040 2.970196 4.486084 10.372388 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574483 2.424895 3.605097 10.418704 1.545763 13 C 4.665269 3.410804 4.381639 11.814023 1.533405 14 C 3.019230 5.375892 7.007240 10.087750 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914405 2.574927 17 C 5.491361 3.696592 4.702695 12.206112 2.546351 18 C 1.376179 5.981972 7.749321 6.861572 4.432242 19 C 6.845838 5.213175 5.191368 14.210638 3.864400 20 C 6.826388 4.720847 5.237976 13.559323 3.841438 21 C 6.047889 2.196903 1.322916 12.271435 3.592775 22 C 2.313636 6.461961 7.933930 7.770537 4.805822 23 C 7.388277 5.367057 5.445439 14.481181 4.329588 24 C 2.452006 6.698588 8.599561 5.392198 5.541381 25 C 6.393913 1.322885 1.352374 11.729540 4.116153 26 C 3.740932 7.871597 9.663107 4.830547 6.827417 27 C 2.827275 6.511904 8.592472 4.832112 5.603606 28 C 4.874851 8.731720 10.591244 3.508915 7.926342 29 C 4.211899 7.523596 9.620512 3.510231 6.895676 30 C 5.068025 8.580280 10.575999 2.591131 7.960837 31 C 6.462643 9.712702 11.714589 1.162478 9.278415 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957505 2.728608 4.163988 9.442324 2.158854 34 H 4.052682 3.300425 3.916868 11.098532 2.193348 35 H 2.786647 5.283346 7.156329 9.301382 2.825795 36 H 4.056751 5.498581 6.956654 11.050964 2.763861 37 H 3.253740 6.380985 7.967314 10.131013 3.498647 38 H 3.779307 1.924603 4.053504 9.705123 1.932045 39 H 5.262972 3.549461 4.946786 11.503290 2.706995 40 H 7.578351 6.047560 5.742872 15.050574 4.727331 41 H 7.568411 5.299459 5.827957 13.969148 4.711577 42 H 6.398511 3.226009 2.151714 12.878606 4.001156 43 H 3.357428 7.319020 8.674761 7.741890 5.824663 44 H 7.098065 2.102355 2.148974 11.892242 4.950476 45 H 4.104279 8.276889 9.910860 5.632042 7.117913 46 H 2.445613 5.775951 7.936472 5.652445 4.823328 47 H 5.841743 9.677745 11.461588 3.490392 8.904967 48 H 4.841545 7.667793 9.824740 3.492912 7.224363 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570744 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562485 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696817 8.332076 6.600554 4.727165 27 C 5.215391 5.817195 7.052322 5.366779 4.118164 28 C 7.356753 7.825354 9.435242 7.674172 5.974061 29 C 6.577242 7.084442 8.321749 6.637865 5.503195 30 C 7.538503 7.999562 9.435852 7.695202 6.303438 31 C 8.912710 9.321921 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611312 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352767 6.869988 8.599353 6.909079 4.857622 46 H 4.561169 5.220484 6.206699 4.603982 3.709171 47 H 8.296814 8.726561 10.419215 8.650228 6.871337 48 H 7.040633 7.519310 8.571949 6.966086 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287341 6.818524 4.491426 4.968088 22 C 6.653074 7.288290 1.372841 8.005441 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246761 5.536081 5.045460 26 C 9.122219 9.148242 2.509674 10.487172 10.513428 27 C 8.110636 7.571607 2.480084 9.410845 8.942278 28 C 10.317353 10.141870 3.778319 11.674591 11.519791 29 C 9.431078 8.739444 3.759510 10.714048 10.099487 30 C 10.461343 9.964243 4.270470 11.783217 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126895 4.774073 4.169122 5.121120 35 H 4.555610 3.838196 4.085088 5.574616 4.989629 36 H 3.359772 2.996228 5.340807 4.140541 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779960 7.091254 4.347838 5.340094 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869189 7.952464 6.317574 5.499398 45 H 9.245053 9.539793 2.743335 10.612909 10.879472 46 H 7.347840 6.611927 2.666417 8.602719 7.970684 47 H 11.248748 11.171930 4.654449 12.614971 12.548757 48 H 9.771312 8.822294 4.627364 10.999161 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035113 8.843289 0.000000 24 C 7.812710 2.537657 9.795537 0.000000 25 C 2.088218 7.656719 5.589200 7.940981 0.000000 26 C 8.862152 3.026626 11.096592 1.402549 9.064202 27 C 7.970171 3.773516 9.753590 1.402124 7.743769 28 C 9.899358 4.409307 12.200117 2.423994 9.888177 29 C 9.106578 4.955319 10.987191 2.424555 8.688533 30 C 10.014660 5.216015 12.155829 2.801069 9.721278 31 C 11.241115 6.621021 13.425776 4.229721 10.797829 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815500 6.126466 4.642663 3.869750 34 H 2.645209 4.589949 5.111003 6.037911 4.133856 35 H 6.389546 4.861602 5.729217 4.885456 6.511150 36 H 6.128666 5.779457 4.317202 6.388269 6.558665 37 H 6.990753 4.636519 5.931934 5.352023 7.578438 38 H 3.677785 5.656144 5.121140 5.612097 3.142319 39 H 4.678443 7.270166 3.372959 7.412483 4.269616 40 H 4.999995 8.506776 2.161903 9.977058 6.282068 41 H 5.756062 9.426844 2.144175 9.832055 5.514587 42 H 1.081217 6.932734 5.129931 8.201100 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176578 8.506066 1.081399 45 H 9.018601 2.730279 11.340672 2.164135 9.447487 46 H 7.359686 4.036572 8.847537 2.145799 7.026524 47 H 10.755769 5.070229 13.190919 3.407444 10.804893 48 H 9.430079 5.897185 11.140165 3.408207 8.785138 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722994 4.950957 6.823966 6.188630 7.029304 34 H 7.064724 6.497757 8.284422 7.805211 8.616527 35 H 6.221846 4.672678 7.160934 5.858531 7.009842 36 H 7.681643 6.353277 8.739096 7.592299 8.704873 37 H 6.510050 5.542129 7.606024 6.792165 7.733728 38 H 6.935844 5.266448 7.790159 6.342394 7.536042 39 H 8.799235 7.013713 9.684903 8.089063 9.373509 40 H 11.144193 10.235112 12.380564 11.565740 12.578982 41 H 11.211404 9.484432 12.144835 10.563662 11.854744 42 H 9.182169 8.519732 10.299922 9.712201 10.545956 43 H 2.919665 4.319345 4.254877 5.319399 5.297115 44 H 9.628464 8.158817 10.340785 8.982157 10.048055 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346536 3.260659 0.000000 34 H 9.978138 2.602799 1.779958 0.000000 35 H 8.251245 3.058822 4.252117 4.736962 0.000000 36 H 9.983288 2.498965 4.712834 4.525491 1.776459 37 H 9.042153 2.476300 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589335 3.459933 3.477963 39 H 10.522049 4.307731 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144199 4.648946 6.446972 41 H 12.999041 5.794673 6.597301 6.122059 5.549825 42 H 11.818775 4.889799 3.589301 2.545015 6.822229 43 H 6.631451 5.145561 4.654402 5.370172 5.918745 44 H 11.027695 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837413 5.915411 7.075665 6.690377 46 H 4.597039 5.568317 4.474308 5.998603 3.809730 47 H 2.673509 8.950709 7.707133 9.120090 8.182313 48 H 2.674384 8.044792 6.687088 8.335583 6.072932 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392522 7.163950 4.507653 5.346116 4.635674 43 H 6.816070 5.598818 6.649554 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653246 7.098188 45 H 7.995435 6.727336 7.455608 9.302923 11.180918 46 H 5.518169 4.924186 4.365697 5.997828 9.479401 47 H 9.726730 8.522563 8.816998 10.741562 13.283002 48 H 7.835603 7.201622 6.436619 8.065919 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472028 7.596053 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649231 9.215928 2.257412 10.094330 0.000000 46 H 8.466171 7.973111 4.789493 7.416552 4.295727 47 H 13.195580 11.109051 4.704661 11.264543 2.453956 48 H 10.508262 10.124984 6.341302 8.960019 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476017168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2254 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2818 2626. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000542 -0.000002528 -0.000001677 2 9 0.000000353 -0.000001857 -0.000000373 3 9 -0.000000248 0.000001113 0.000000310 4 8 -0.000000236 0.000001206 0.000000518 5 7 0.000000116 -0.000000817 0.000002433 6 7 0.000000080 -0.000000208 -0.000001167 7 7 -0.000000220 0.000000289 0.000003139 8 7 0.000000008 -0.000000841 0.000004350 9 7 -0.000000330 0.000001958 -0.000000604 10 6 -0.000000030 0.000000069 0.000000141 11 6 0.000000115 -0.000000327 -0.000001280 12 6 0.000000147 -0.000001067 0.000001140 13 6 -0.000000086 0.000000319 0.000000237 14 6 -0.000000087 0.000000866 -0.000002221 15 6 0.000000259 -0.000000830 -0.000001422 16 6 0.000000188 -0.000000628 0.000000022 17 6 -0.000000331 0.000001583 0.000000463 18 6 0.000000257 -0.000000946 -0.000001342 19 6 0.000000049 -0.000000401 -0.000000018 20 6 -0.000000343 0.000001877 0.000000515 21 6 0.000000146 -0.000001471 0.000003250 22 6 0.000000484 -0.000002246 -0.000001705 23 6 -0.000000171 0.000000864 0.000000300 24 6 0.000000075 -0.000000366 -0.000001219 25 6 -0.000000207 0.000000221 0.000004269 26 6 0.000000262 -0.000001051 -0.000001466 27 6 -0.000000131 0.000000961 -0.000000797 28 6 0.000000147 -0.000000455 -0.000001353 29 6 -0.000000250 0.000001553 -0.000000610 30 6 -0.000000108 0.000000846 -0.000000894 31 6 -0.000000326 0.000001426 -0.000000691 32 1 0.000000258 -0.000001090 -0.000001594 33 1 0.000000188 -0.000001183 0.000001158 34 1 0.000000342 -0.000002002 0.000000844 35 1 -0.000000231 0.000001642 -0.000001955 36 1 -0.000000160 0.000001247 -0.000002206 37 1 0.000000023 0.000000565 -0.000003257 38 1 -0.000000297 0.000001215 0.000001491 39 1 -0.000000478 0.000002348 0.000000676 40 1 0.000000234 -0.000001176 -0.000000196 41 1 -0.000000571 0.000002841 0.000000767 42 1 0.000000334 -0.000002414 0.000002992 43 1 0.000000650 -0.000003044 -0.000001801 44 1 -0.000000383 0.000000962 0.000005016 45 1 0.000000462 -0.000002070 -0.000001771 46 1 -0.000000256 0.000001498 -0.000000604 47 1 0.000000241 -0.000001020 -0.000001493 48 1 -0.000000480 0.000002566 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005016 RMS 0.000001363 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 0.000000013 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -2.09D-11 DEPred=-2.43D-11 R= 8.60D-01 Trust test= 8.60D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.62390167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 -0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12413 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 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0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.252135D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706930 2.571205 2 9 0 -3.564561 -1.105293 1.741181 3 9 0 -7.000145 -1.093518 -1.430058 4 8 0 -0.861770 0.275463 -1.258446 5 7 0 -2.122286 2.034148 0.721338 6 7 0 1.547168 -1.025374 0.236492 7 7 0 -1.818814 2.733214 -0.392212 8 7 0 -3.501127 3.733185 0.724224 9 7 0 8.640324 0.951465 -1.672310 10 6 0 -1.551565 -0.214010 -0.138226 11 6 0 -0.886400 -1.566813 0.263284 12 6 0 -1.423446 0.801868 1.019773 13 6 0 -3.028294 -0.454904 -0.473743 14 6 0 -0.802947 -2.518206 -0.931486 15 6 0 0.476644 -1.387771 0.874401 16 6 0 -3.962203 -0.885165 0.468917 17 6 0 -3.505778 -0.253431 -1.770219 18 6 0 2.647596 -0.971242 1.061111 19 6 0 -5.297949 -1.106790 0.179788 20 6 0 -4.837874 -0.462843 -2.111777 21 6 0 -3.127329 2.640819 1.370070 22 6 0 2.399823 -1.308874 2.368514 23 6 0 -5.713312 -0.886414 -1.124668 24 6 0 3.942187 -0.567592 0.494664 25 6 0 -2.675489 3.740226 -0.346845 26 6 0 5.121654 -0.596206 1.253073 27 6 0 4.007527 -0.140552 -0.839247 28 6 0 6.330162 -0.206310 0.701546 29 6 0 5.211325 0.250986 -1.402093 30 6 0 6.381959 0.221165 -0.632883 31 6 0 7.627011 0.623732 -1.206322 32 1 0 -1.531047 -2.011384 1.027994 33 1 0 -0.364654 1.030346 1.166945 34 1 0 -1.837352 0.404590 1.946585 35 1 0 -0.144508 -2.104987 -1.696918 36 1 0 -1.793002 -2.678385 -1.366023 37 1 0 -0.405650 -3.485403 -0.612985 38 1 0 -1.054403 1.230704 -1.320778 39 1 0 -2.797415 0.069825 -2.524670 40 1 0 -5.986399 -1.439262 0.947434 41 1 0 -5.196572 -0.303476 -3.122329 42 1 0 -3.541954 2.262194 2.294062 43 1 0 3.082640 -1.341148 3.205488 44 1 0 -2.695508 4.502730 -1.113402 45 1 0 5.102682 -0.932124 2.284594 46 1 0 3.095808 -0.119810 -1.425645 47 1 0 7.237128 -0.233052 1.295989 48 1 0 5.251756 0.581423 -2.434614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602969 4.267239 6.291518 0.000000 5 N 5.065171 3.602266 6.180963 2.932817 0.000000 6 N 2.560107 5.329189 8.708535 3.119295 4.802150 7 N 5.923261 4.725794 6.524354 2.776119 1.349364 8 N 7.145690 4.944602 6.338858 4.780483 2.188135 9 N 9.346870 12.839057 15.775452 9.535096 11.078607 10 C 3.854558 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389613 3.834599 12 C 3.662784 2.956698 6.379164 2.404759 1.447742 13 C 5.009923 2.369911 4.134969 2.417234 2.905933 14 C 3.915649 4.094629 6.378367 2.813352 5.019603 15 C 1.747746 4.142757 7.829399 3.017737 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249389 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250709 9.964927 4.387513 5.647972 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651443 21 C 5.946719 3.789756 6.065039 4.199614 1.341273 22 C 1.711199 6.000739 10.140756 5.128640 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628512 11.122759 5.182870 6.602898 25 C 7.064453 5.350641 6.575796 4.015617 2.087523 26 C 4.701109 8.714801 12.425157 6.547434 7.725035 27 C 4.970869 8.057658 11.064630 4.904982 6.688748 28 C 6.075239 9.989722 13.528782 7.469776 8.744365 29 C 6.288259 9.419970 12.285294 6.074843 7.840311 30 C 6.762081 10.311592 13.470137 7.270893 8.800171 31 C 8.186765 11.701649 14.729314 8.496082 10.037627 32 H 2.769122 2.337695 6.065932 3.302333 4.099991 33 H 3.271472 3.889744 7.435386 2.588338 2.072547 34 H 3.395950 2.303299 6.348265 3.352709 2.058610 35 H 4.378562 4.951431 6.934986 2.524533 5.185750 36 H 4.785598 3.907398 5.443367 3.099030 5.164637 37 H 3.825288 4.602797 7.062300 3.843017 5.932343 38 H 5.198627 4.597104 6.384810 0.976462 2.440519 39 H 6.457123 4.490757 4.496051 2.322139 3.853691 40 H 6.932518 2.570384 2.607621 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753918 5.448807 42 H 5.850989 3.412647 6.090071 4.873479 2.130943 43 H 2.446808 6.810661 11.100097 6.172399 6.682430 44 H 7.999603 6.352466 7.067401 4.610143 3.128699 45 H 4.432394 8.685988 12.661086 7.041738 7.965092 46 H 4.899609 7.440462 10.142799 3.980781 6.039667 47 H 6.775534 10.845990 14.521421 8.507401 9.647230 48 H 7.111892 9.899985 12.406596 6.233152 8.151499 6 7 8 9 10 6 N 0.000000 7 N 5.084495 0.000000 8 N 6.954642 2.253119 0.000000 9 N 7.606857 10.686761 12.684485 0.000000 10 C 3.225038 2.970195 4.486085 10.372383 0.000000 11 C 2.493217 4.448517 5.927836 10.042247 1.560042 12 C 3.574477 2.424895 3.605098 10.418693 1.545763 13 C 4.665267 3.410804 4.381642 11.814020 1.533405 14 C 3.019233 5.375892 7.007242 10.087755 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516054 4.292823 4.648325 12.914401 2.574927 17 C 5.491361 3.696593 4.702698 12.206111 2.546351 18 C 1.376179 5.981970 7.749317 6.861572 4.432241 19 C 6.845836 5.213175 5.191371 14.210635 3.864400 20 C 6.826388 4.720848 5.237980 13.559322 3.841439 21 C 6.047883 2.196903 1.322916 12.271416 3.592776 22 C 2.313636 6.461964 7.933931 7.770537 4.805823 23 C 7.388277 5.367057 5.445443 14.481180 4.329588 24 C 2.452006 6.698582 8.599552 5.392198 5.541379 25 C 6.393908 1.322885 1.352374 11.729521 4.116153 26 C 3.740932 7.871600 9.663108 4.830547 6.827418 27 C 2.827276 6.511883 8.592448 4.832112 5.603599 28 C 4.874851 8.731719 10.591240 3.508915 7.926341 29 C 4.211900 7.523574 9.620485 3.510231 6.895669 30 C 5.068025 8.580268 10.575983 2.591131 7.960833 31 C 6.462643 9.712688 11.714570 1.162478 9.278410 32 H 3.327777 4.960948 6.080589 10.932836 2.142672 33 H 2.957498 2.728609 4.163988 9.442310 2.158854 34 H 4.052677 3.300425 3.916868 11.098521 2.193348 35 H 2.786648 5.283346 7.156330 9.301386 2.825796 36 H 4.056752 5.498580 6.956655 11.050969 2.763860 37 H 3.253745 6.380985 7.967315 10.131022 3.498647 38 H 3.779305 1.924603 4.053504 9.705116 1.932045 39 H 5.262972 3.549462 4.946789 11.503290 2.706994 40 H 7.578350 6.047560 5.742875 15.050571 4.727331 41 H 7.568411 5.299460 5.827961 13.969149 4.711577 42 H 6.398504 3.226009 2.151714 12.878587 4.001157 43 H 3.357428 7.319024 8.674763 7.741888 5.824664 44 H 7.098060 2.102355 2.148974 11.892223 4.950476 45 H 4.104277 8.276901 9.910872 5.632042 7.117917 46 H 2.445614 5.775919 7.936438 5.652445 4.823317 47 H 5.841742 9.677750 11.461591 3.490392 8.904968 48 H 4.841546 7.667761 9.824704 3.492912 7.224353 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485576 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440609 5.902381 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840668 5.823003 20 C 4.740655 4.802543 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604574 6.108637 5.428061 22 C 3.911239 4.570746 6.186448 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562479 7.038332 5.324951 3.581464 25 C 5.633628 3.474077 4.211852 6.558673 6.141965 26 C 6.165912 6.696818 8.332077 6.600552 4.727165 27 C 5.215392 5.817179 7.052317 5.366787 4.118165 28 C 7.356753 7.825351 9.435242 7.674171 5.974061 29 C 6.577243 7.084426 8.321744 6.637874 5.503195 30 C 7.538503 7.999552 9.435849 7.695206 6.303438 31 C 8.912710 9.321910 10.734787 9.000639 7.713839 32 H 1.094529 2.815320 2.630511 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761203 1.090013 2.831088 4.230369 3.117164 35 H 2.163891 4.179222 3.540501 1.090952 2.740786 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407961 2.730382 3.777447 3.744239 39 H 3.755429 3.871273 2.129542 3.635112 4.939406 40 H 5.147264 5.084136 3.426236 5.618063 6.463661 41 H 5.624587 5.710979 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912443 6.384242 5.611311 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352765 6.869996 8.599356 6.909073 4.857621 46 H 4.561170 5.220461 6.206691 4.603996 3.709172 47 H 8.296813 8.726563 10.419216 8.650225 6.871336 48 H 7.040634 7.519289 8.571943 6.966098 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384533 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287344 6.818519 4.491429 4.968092 22 C 6.653073 7.288292 1.372840 8.005439 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910809 7.791057 1.469612 9.261209 9.159366 25 C 4.869841 4.320263 7.246758 5.536082 5.045462 26 C 9.122218 9.148244 2.509674 10.487172 10.513429 27 C 8.110631 7.571605 2.480084 9.410841 8.942277 28 C 10.317351 10.141871 3.778319 11.674590 11.519793 29 C 9.431073 8.739441 3.759510 10.714044 10.099485 30 C 10.461339 9.964242 4.270470 11.783215 11.337533 31 C 11.806485 11.181520 5.699102 13.113756 12.544874 32 H 2.737053 3.849670 4.306280 3.965766 4.815729 33 H 4.135068 4.487947 3.618178 5.466189 5.743633 34 H 2.891705 4.126895 4.774070 4.169121 5.121120 35 H 4.555612 3.838198 4.085088 5.574619 4.989632 36 H 3.359774 2.996228 5.340808 4.140543 3.838753 37 H 4.536609 4.625541 4.294871 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662462 4.779964 7.091249 4.347842 5.340098 43 H 7.571430 8.327547 2.219110 8.913140 9.580150 44 H 5.756533 4.869190 7.952461 6.317575 5.499400 45 H 9.245054 9.539796 2.743335 10.612909 10.879474 46 H 7.347833 6.611922 2.666417 8.602714 7.970681 47 H 11.248748 11.171933 4.654449 12.614971 12.548759 48 H 9.771305 8.822290 4.627364 10.999156 10.148662 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035116 8.843288 0.000000 24 C 7.812701 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589202 7.940974 0.000000 26 C 8.862152 3.026627 11.096592 1.402549 9.064205 27 C 7.970149 3.773516 9.753588 1.402124 7.743746 28 C 9.899353 4.409307 12.200117 2.423994 9.888176 29 C 9.106554 4.955318 10.987189 2.424555 8.688508 30 C 10.014645 5.216015 12.155828 2.801069 9.721264 31 C 11.241097 6.621020 13.425774 4.229720 10.797812 32 H 4.930327 4.212155 4.836409 5.685531 6.023367 33 H 3.204255 3.815502 6.126467 4.642656 3.869750 34 H 2.645209 4.589950 5.111002 6.037904 4.133856 35 H 6.389547 4.861600 5.729220 4.885457 6.511151 36 H 6.128668 5.779456 4.317203 6.388270 6.558665 37 H 6.990754 4.636518 5.931934 5.352027 7.578438 38 H 3.677786 5.656148 5.121140 5.612095 3.142319 39 H 4.678446 7.270168 3.372959 7.412483 4.269618 40 H 4.999997 8.506774 2.161903 9.977056 6.282069 41 H 5.756066 9.426845 2.144175 9.832056 5.514590 42 H 1.081217 6.932733 5.129936 8.201091 3.147972 43 H 7.601877 1.080651 9.814571 2.947164 8.461411 44 H 3.133818 8.477080 6.176580 8.506059 1.081398 45 H 9.018611 2.730280 11.340673 2.164135 9.447500 46 H 7.359655 4.036571 8.847533 2.145799 7.026489 47 H 10.755770 5.070229 13.190919 3.407444 10.804898 48 H 9.430047 5.897184 11.140162 3.408207 8.785102 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136970 8.072389 7.515531 8.387994 33 H 5.722995 4.950937 6.823964 6.188610 7.029292 34 H 7.064724 6.497742 8.284420 7.805196 8.616518 35 H 6.221843 4.672686 7.160933 5.858539 7.009845 36 H 7.681640 6.353284 8.739095 7.592306 8.704876 37 H 6.510048 5.542143 7.606024 6.792180 7.733736 38 H 6.935848 5.266436 7.790161 6.342381 7.536037 39 H 8.799238 7.013711 9.684905 8.089061 9.373509 40 H 11.144192 10.235108 12.380562 11.565736 12.578979 41 H 11.211406 9.484432 12.144837 10.563662 11.854745 42 H 9.182168 8.519711 10.299917 9.712178 10.545940 43 H 2.919665 4.319344 4.254877 5.319398 5.297114 44 H 9.628467 8.158794 10.340784 8.982131 10.048041 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346523 3.260659 0.000000 34 H 9.978127 2.602798 1.779958 0.000000 35 H 8.251249 3.058822 4.252116 4.736962 0.000000 36 H 9.983292 2.498965 4.712833 4.525492 1.776459 37 H 9.042162 2.476300 4.854052 4.871674 1.774445 38 H 8.703360 4.031755 2.589336 3.459933 3.477963 39 H 10.522049 4.307730 4.524262 4.585402 3.528866 40 H 13.936268 4.492659 6.144198 4.648945 6.446974 41 H 12.999042 5.794671 6.597301 6.122059 5.549828 42 H 11.818757 4.889800 3.589300 2.545015 6.822230 43 H 6.631450 5.145561 4.654404 5.370173 5.918743 44 H 11.027678 6.955230 4.763435 5.186011 7.107040 45 H 4.580329 6.837412 5.915420 7.075671 6.690370 46 H 4.597039 5.568319 4.474280 5.998583 3.809746 47 H 2.673509 8.950708 7.707135 9.120091 8.182310 48 H 2.674384 8.044794 6.687063 8.335564 6.072945 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978512 4.812849 0.000000 39 H 3.147057 4.691985 2.415592 0.000000 40 H 4.946927 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392525 7.163951 4.507654 5.346120 4.635677 43 H 6.816069 5.598816 6.649559 8.330702 9.346439 44 H 7.242014 8.324911 3.666386 4.653247 7.098189 45 H 7.995429 6.727326 7.455617 9.302927 11.180917 46 H 5.518181 4.924209 4.365677 5.997823 9.479395 47 H 9.726727 8.522560 8.817003 10.741565 13.283001 48 H 7.835614 7.201642 6.436601 8.065915 11.908717 41 42 43 44 45 41 H 0.000000 42 H 6.217533 0.000000 43 H 10.472029 7.596052 0.000000 44 H 5.778471 4.165007 9.283896 0.000000 45 H 11.649234 9.215936 2.257414 10.094344 0.000000 46 H 8.466170 7.973082 4.789492 7.416517 4.295727 47 H 13.195583 11.109051 4.704661 11.264549 2.453956 48 H 10.508261 10.124954 6.341300 8.959981 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477578420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000535 -0.000002532 -0.000001639 2 9 0.000000367 -0.000001883 -0.000000250 3 9 -0.000000220 0.000001117 0.000000312 4 8 -0.000000280 0.000001183 0.000000548 5 7 0.000000118 -0.000000753 0.000002469 6 7 0.000000045 -0.000000244 -0.000001113 7 7 -0.000000295 0.000000298 0.000003136 8 7 -0.000000039 -0.000000895 0.000004354 9 7 -0.000000347 0.000001939 -0.000000604 10 6 -0.000000025 0.000000040 0.000000200 11 6 0.000000121 -0.000000316 -0.000001325 12 6 0.000000168 -0.000001101 0.000001113 13 6 0.000000003 0.000000337 0.000000231 14 6 -0.000000087 0.000000897 -0.000002206 15 6 0.000000291 -0.000000804 -0.000001496 16 6 0.000000130 -0.000000607 -0.000000098 17 6 -0.000000359 0.000001592 0.000000443 18 6 0.000000276 -0.000000925 -0.000001405 19 6 -0.000000060 -0.000000403 -0.000000137 20 6 -0.000000389 0.000001858 0.000000556 21 6 0.000000135 -0.000001524 0.000003277 22 6 0.000000479 -0.000002244 -0.000001690 23 6 -0.000000099 0.000000859 0.000000386 24 6 0.000000088 -0.000000371 -0.000001203 25 6 -0.000000079 0.000000254 0.000004212 26 6 0.000000233 -0.000001025 -0.000001496 27 6 -0.000000139 0.000000932 -0.000000749 28 6 0.000000119 -0.000000426 -0.000001408 29 6 -0.000000191 0.000001536 -0.000000597 30 6 -0.000000062 0.000000855 -0.000000907 31 6 -0.000000361 0.000001427 -0.000000666 32 1 0.000000275 -0.000001111 -0.000001585 33 1 0.000000181 -0.000001172 0.000001158 34 1 0.000000349 -0.000001994 0.000000847 35 1 -0.000000239 0.000001632 -0.000001951 36 1 -0.000000164 0.000001241 -0.000002211 37 1 0.000000031 0.000000558 -0.000003267 38 1 -0.000000286 0.000001239 0.000001490 39 1 -0.000000473 0.000002358 0.000000669 40 1 0.000000265 -0.000001174 -0.000000195 41 1 -0.000000558 0.000002847 0.000000772 42 1 0.000000338 -0.000002408 0.000002978 43 1 0.000000652 -0.000003043 -0.000001788 44 1 -0.000000399 0.000000991 0.000005008 45 1 0.000000463 -0.000002053 -0.000001752 46 1 -0.000000261 0.000001483 -0.000000624 47 1 0.000000233 -0.000001008 -0.000001478 48 1 -0.000000484 0.000002544 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001362 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 0.000000031 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.14580556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 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 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.259451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706888 2.571207 2 9 0 -3.564570 -1.105327 1.741166 3 9 0 -7.000131 -1.093525 -1.430098 4 8 0 -0.861769 0.275501 -1.258420 5 7 0 -2.122317 2.034145 0.721378 6 7 0 1.547178 -1.025368 0.236487 7 7 0 -1.818838 2.733233 -0.392157 8 7 0 -3.501186 3.733159 0.724265 9 7 0 8.640351 0.951376 -1.672345 10 6 0 -1.551567 -0.213995 -0.138212 11 6 0 -0.886392 -1.566798 0.263279 12 6 0 -1.423466 0.801868 1.019802 13 6 0 -3.028291 -0.454896 -0.473743 14 6 0 -0.802934 -2.518174 -0.931504 15 6 0 0.476651 -1.387753 0.874398 16 6 0 -3.962204 -0.885180 0.468903 17 6 0 -3.505769 -0.253403 -1.770219 18 6 0 2.647604 -0.971225 1.061108 19 6 0 -5.297947 -1.106811 0.179760 20 6 0 -4.837861 -0.462819 -2.111790 21 6 0 -3.127382 2.640789 1.370101 22 6 0 2.399825 -1.308836 2.368516 23 6 0 -5.713302 -0.886415 -1.124694 24 6 0 3.942198 -0.567592 0.494657 25 6 0 -2.675528 3.740232 -0.346789 26 6 0 5.121650 -0.596120 1.253092 27 6 0 4.007557 -0.140658 -0.839287 28 6 0 6.330161 -0.206247 0.701558 29 6 0 5.211359 0.250858 -1.402140 30 6 0 6.381979 0.221120 -0.632904 31 6 0 7.627035 0.623663 -1.206351 32 1 0 -1.531034 -2.011385 1.027984 33 1 0 -0.364678 1.030357 1.166982 34 1 0 -1.837373 0.404575 1.946606 35 1 0 -0.144506 -2.104937 -1.696934 36 1 0 -1.792989 -2.678363 -1.366036 37 1 0 -0.405620 -3.485370 -0.613018 38 1 0 -1.054406 1.230743 -1.320737 39 1 0 -2.797404 0.069873 -2.524660 40 1 0 -5.986398 -1.439303 0.947396 41 1 0 -5.196553 -0.303436 -3.122342 42 1 0 -3.542017 2.262142 2.294079 43 1 0 3.082639 -1.341105 3.205492 44 1 0 -2.695548 4.502749 -1.113333 45 1 0 5.102663 -0.931948 2.284642 46 1 0 3.095850 -0.119980 -1.425705 47 1 0 7.237115 -0.232922 1.296024 48 1 0 5.251805 0.581211 -2.434686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602948 4.267239 6.291517 0.000000 5 N 5.065142 3.602269 6.180958 2.932815 0.000000 6 N 2.560107 5.329204 8.708538 3.119300 4.802180 7 N 5.923228 4.725800 6.524354 2.776119 1.349364 8 N 7.145664 4.944598 6.338830 4.780476 2.188135 9 N 9.346872 12.839088 15.775455 9.535116 11.078688 10 C 3.854542 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389612 3.834600 12 C 3.662757 2.956701 6.379163 2.404757 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905930 14 C 3.915665 4.094622 6.378360 2.813354 5.019602 15 C 1.747746 4.142766 7.829402 3.017730 4.299702 16 C 5.223073 1.351011 3.588678 3.734102 3.459970 17 C 6.249382 3.613731 3.609994 2.744524 3.654431 18 C 2.535797 6.250725 9.964931 4.387509 5.647991 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133117 4.651435 21 C 5.946696 3.789750 6.065014 4.199607 1.341273 22 C 1.711199 6.000749 10.140759 5.128624 5.859894 23 C 7.488706 3.588610 1.338692 4.990521 4.983255 24 C 3.976586 7.628532 11.122762 5.182874 6.602937 25 C 7.064422 5.350644 6.575786 4.015613 2.087524 26 C 4.701110 8.714810 12.425155 6.547421 7.725028 27 C 4.970870 8.057694 11.064638 4.905018 6.688856 28 C 6.075239 9.989736 13.528781 7.469770 8.744377 29 C 6.288261 9.420007 12.285302 6.074879 7.840424 30 C 6.762083 10.311619 13.470140 7.270909 8.800238 31 C 8.186767 11.701678 14.729317 8.496101 10.037702 32 H 2.769124 2.337699 6.065942 3.302334 4.099992 33 H 3.271438 3.889748 7.435384 2.588336 2.072547 34 H 3.395928 2.303305 6.348267 3.352708 2.058611 35 H 4.378580 4.951423 6.934966 2.524529 5.185747 36 H 4.785608 3.907383 5.443358 3.099043 5.164638 37 H 3.825314 4.602798 7.062302 3.843016 5.932344 38 H 5.198597 4.597107 6.384812 0.976462 2.440516 39 H 6.457114 4.490758 4.496051 2.322138 3.853682 40 H 6.932524 2.570382 2.607622 5.836780 5.200678 41 H 8.350052 5.192312 2.596309 4.753917 5.448798 42 H 5.850971 3.412634 6.090037 4.873471 2.130944 43 H 2.446807 6.810670 11.100101 6.172381 6.682418 44 H 7.999571 6.352470 7.067394 4.610142 3.128700 45 H 4.432395 8.685986 12.661083 7.041710 7.965039 46 H 4.899612 7.440509 10.142812 3.980847 6.039825 47 H 6.775534 10.845996 14.521417 8.507385 9.647216 48 H 7.111893 9.900031 12.406606 6.233206 8.151652 6 7 8 9 10 6 N 0.000000 7 N 5.084520 0.000000 8 N 6.954673 2.253118 0.000000 9 N 7.606856 10.686839 12.684596 0.000000 10 C 3.225050 2.970198 4.486079 10.372408 0.000000 11 C 2.493216 4.448519 5.927832 10.042245 1.560042 12 C 3.574507 2.424895 3.605098 10.418753 1.545763 13 C 4.665274 3.410806 4.381627 11.814037 1.533404 14 C 3.019221 5.375894 7.007232 10.087728 2.549315 15 C 1.297799 4.884256 6.486097 8.865857 2.552794 16 C 5.516064 4.292826 4.648312 12.914421 2.574927 17 C 5.491363 3.696591 4.702674 12.206117 2.546351 18 C 1.376179 5.981980 7.749342 6.861573 4.432246 19 C 6.845844 5.213178 5.191352 14.210650 3.864400 20 C 6.826389 4.720846 5.237951 13.559323 3.841438 21 C 6.047916 2.196903 1.322916 12.271517 3.592769 22 C 2.313635 6.461947 7.933927 7.770539 4.805816 23 C 7.388280 5.367058 5.445417 14.481186 4.329588 24 C 2.452006 6.698614 8.599601 5.392199 5.541391 25 C 6.393935 1.322884 1.352374 11.729618 4.116152 26 C 3.740934 7.871582 9.663105 4.830547 6.827413 27 C 2.827272 6.511993 8.592577 4.832112 5.603637 28 C 4.874852 8.731721 10.591262 3.508915 7.926344 29 C 4.211897 7.523691 9.620627 3.510231 6.895707 30 C 5.068025 8.580331 10.576071 2.591131 7.960854 31 C 6.462643 9.712761 11.714672 1.162478 9.278434 32 H 3.327775 4.960951 6.080586 10.932832 2.142673 33 H 2.957536 2.728605 4.163991 9.442381 2.158854 34 H 4.052707 3.300425 3.916869 11.098581 2.193349 35 H 2.786643 5.283344 7.156316 9.301363 2.825791 36 H 4.056745 5.498589 6.956644 11.050946 2.763864 37 H 3.253719 6.380987 7.967309 10.130966 3.498647 38 H 3.779315 1.924603 4.053498 9.705153 1.932046 39 H 5.262972 3.549458 4.946765 11.503292 2.706995 40 H 7.578358 6.047563 5.742859 15.050588 4.727330 41 H 7.568409 5.299456 5.827928 13.969143 4.711576 42 H 6.398540 3.226009 2.151714 12.878692 4.001148 43 H 3.357428 7.319002 8.674756 7.741894 5.824655 44 H 7.098085 2.102356 2.148974 11.892323 4.950477 45 H 4.104284 8.276834 9.910813 5.632042 7.117897 46 H 2.445608 5.776089 7.936620 5.652444 4.823377 47 H 5.841744 9.677723 11.461580 3.490393 8.904961 48 H 4.841542 7.667928 9.824897 3.492912 7.224404 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902762 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822146 4.485581 17 C 3.566687 3.637829 1.396221 3.624631 4.913289 18 C 3.671562 4.440627 5.902385 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840660 5.823008 20 C 4.740657 4.802540 2.440860 4.679551 6.165780 21 C 4.893963 2.531337 3.604558 6.108628 5.428068 22 C 3.911239 4.570739 6.186445 4.755028 2.436640 23 C 5.068377 5.084472 2.796288 5.177999 6.524049 24 C 4.936317 5.562512 7.038339 5.324939 3.581464 25 C 5.633628 3.474077 4.211847 6.558670 6.141967 26 C 6.165915 6.696815 8.332073 6.600564 4.727167 27 C 5.215388 5.817265 7.052343 5.366741 4.118163 28 C 7.356754 7.825363 9.435242 7.674174 5.974062 29 C 6.577239 7.084513 8.321770 6.637828 5.503193 30 C 7.538502 7.999604 9.435863 7.695184 6.303438 31 C 8.912709 9.321968 10.734803 9.000614 7.713839 32 H 1.094529 2.815321 2.630518 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145815 2.576954 34 H 2.761207 1.090013 2.831089 4.230372 3.117174 35 H 2.163891 4.179223 3.540487 1.090952 2.740791 36 H 2.170751 4.235655 2.695545 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718603 38 H 3.219250 2.407957 2.730384 3.777449 3.744232 39 H 3.755431 3.871270 2.129542 3.635113 4.939402 40 H 5.147265 5.084137 3.426236 5.618054 6.463667 41 H 5.624589 5.710975 3.426277 5.385975 7.023881 42 H 5.083038 2.871314 3.912423 6.384230 5.611321 43 H 4.945782 5.447436 7.187880 5.796370 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352773 6.869956 8.599343 6.909109 4.857627 46 H 4.561163 5.220586 6.206731 4.603921 3.709168 47 H 8.296816 8.726554 10.419209 8.650240 6.871338 48 H 7.040627 7.519403 8.571978 6.966033 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636842 6.811437 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733838 4.287322 6.818546 4.491410 4.968066 22 C 6.653077 7.288285 1.372840 8.005445 8.554120 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910821 7.791058 1.469612 9.261220 9.159365 25 C 4.869839 4.320252 7.246774 5.536078 5.045448 26 C 9.122221 9.148236 2.509674 10.487175 10.513422 27 C 8.110658 7.571619 2.480084 9.410861 8.942285 28 C 10.317358 10.141865 3.778319 11.674596 11.519786 29 C 9.431100 8.739456 3.759510 10.714065 10.099493 30 C 10.461357 9.964246 4.270470 11.783229 11.337534 31 C 11.806505 11.181526 5.699103 13.113771 12.544875 32 H 2.737060 3.849678 4.306280 3.965775 4.815739 33 H 4.135069 4.487944 3.618201 5.466191 5.743630 34 H 2.891709 4.126896 4.774092 4.169125 5.121120 35 H 4.555598 3.838182 4.085092 5.574602 4.989613 36 H 3.359762 2.996233 5.340806 4.140530 3.838754 37 H 4.536610 4.625543 4.294857 5.497354 5.570178 38 H 4.016868 2.900672 4.922065 5.071813 4.220005 39 H 3.351165 1.084190 6.602251 3.866676 2.148880 40 H 2.152527 3.865917 8.647429 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662440 4.779937 7.091282 4.347814 5.340066 43 H 7.571434 8.327540 2.219110 8.913146 9.580146 44 H 5.756533 4.869182 7.952474 6.317573 5.499389 45 H 9.245048 9.539781 2.743337 10.612907 10.879463 46 H 7.347870 6.611948 2.666417 8.602742 7.970697 47 H 11.248748 11.171921 4.654449 12.614971 12.548748 48 H 9.771341 8.822312 4.627364 10.999182 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035092 8.843290 0.000000 24 C 7.812750 2.537657 9.795541 0.000000 25 C 2.088219 7.656708 5.589192 7.941013 0.000000 26 C 8.862155 3.026626 11.096590 1.402549 9.064190 27 C 7.970269 3.773518 9.753600 1.402124 7.743868 28 C 9.899378 4.409307 12.200116 2.423994 9.888184 29 C 9.106684 4.955321 10.987201 2.424555 8.688642 30 C 10.014727 5.216017 12.155834 2.801070 9.721340 31 C 11.241191 6.621023 13.425781 4.229721 10.797901 32 H 4.930323 4.212155 4.836419 5.685529 6.023368 33 H 3.204260 3.815492 6.126465 4.642697 3.869749 34 H 2.645209 4.589949 5.111004 6.037939 4.133857 35 H 6.389535 4.861613 5.729201 4.885452 6.511142 36 H 6.128656 5.779460 4.317195 6.388262 6.558666 37 H 6.990749 4.636525 5.931936 5.351999 7.578436 38 H 3.677780 5.656126 5.121142 5.612104 3.142316 39 H 4.678424 7.270158 3.372959 7.412480 4.269603 40 H 4.999980 8.506782 2.161903 9.977068 6.282067 41 H 5.756038 9.426840 2.144175 9.832051 5.514573 42 H 1.081217 6.932742 5.129903 8.201146 3.147973 43 H 7.601875 1.080651 9.814573 2.947166 8.461393 44 H 3.133819 8.477064 6.176573 8.506095 1.081399 45 H 9.018563 2.730277 11.340668 2.164136 9.447431 46 H 7.359823 4.036576 8.847552 2.145799 7.026671 47 H 10.755766 5.070227 13.190914 3.407444 10.804873 48 H 9.430219 5.897187 11.140178 3.408207 8.785291 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452102 1.428652 32 H 6.805281 6.136963 8.072389 7.515525 8.387991 33 H 5.722991 4.951043 6.823978 6.188715 7.029355 34 H 7.064726 6.497822 8.284435 7.805278 8.616570 35 H 6.221863 4.672641 7.160943 5.858495 7.009829 36 H 7.681653 6.353247 8.739100 7.592268 8.704859 37 H 6.510057 5.542060 7.606018 6.792096 7.733690 38 H 6.935826 5.266499 7.790151 6.342446 7.536065 39 H 8.799225 7.013722 9.684894 8.089073 9.373509 40 H 11.144198 10.235129 12.380570 11.565757 12.578995 41 H 11.211396 9.484434 12.144826 10.563663 11.854740 42 H 9.182180 8.519830 10.299950 9.712306 10.546027 43 H 2.919662 4.319350 4.254878 5.319404 5.297119 44 H 9.628447 8.158918 10.340788 8.982270 10.048117 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346591 3.260659 0.000000 34 H 9.978184 2.602800 1.779958 0.000000 35 H 8.251229 3.058822 4.252124 4.736965 0.000000 36 H 9.983272 2.498962 4.712839 4.525491 1.776459 37 H 9.042110 2.476303 4.854056 4.871680 1.774444 38 H 8.703393 4.031756 2.589329 3.459931 3.477959 39 H 10.522051 4.307738 4.524258 4.585401 3.528852 40 H 13.936285 4.492666 6.144199 4.648948 6.446958 41 H 12.999037 5.794681 6.597297 6.122058 5.549808 42 H 11.818855 4.889794 3.589307 2.545016 6.822217 43 H 6.631455 5.145561 4.654390 5.370169 5.918757 44 H 11.027768 6.955233 4.763434 5.186012 7.107033 45 H 4.580329 6.837420 5.915371 7.075639 6.690414 46 H 4.597038 5.568309 4.474433 5.998694 3.809662 47 H 2.673509 8.950710 7.707125 9.120088 8.182332 48 H 2.674384 8.044784 6.687198 8.335669 6.072877 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978525 4.812848 0.000000 39 H 3.147072 4.691989 2.415593 0.000000 40 H 4.946910 6.145435 6.049638 4.949997 0.000000 41 H 4.506566 6.274906 4.770416 2.500500 4.298466 42 H 6.392506 7.163944 4.507647 5.346096 4.635650 43 H 6.816074 5.598825 6.649533 8.330691 9.346448 44 H 7.242019 8.324910 3.666386 4.653236 7.098189 45 H 7.995463 6.727376 7.455568 9.302908 11.180918 46 H 5.518118 4.924084 4.365787 5.997848 9.479423 47 H 9.726742 8.522574 8.816977 10.741549 13.283005 48 H 7.835557 7.201529 6.436697 8.065936 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217499 0.000000 43 H 10.472023 7.596061 0.000000 44 H 5.778457 4.165007 9.283874 0.000000 45 H 11.649221 9.215899 2.257403 10.094268 0.000000 46 H 8.466179 7.973241 4.789500 7.416703 4.295727 47 H 13.195569 11.109057 4.704658 11.264518 2.453954 48 H 10.508266 10.125120 6.341308 8.960181 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758299 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470676604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2614 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3084 353. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000486 -0.000002484 -0.000001819 2 9 0.000000465 -0.000001832 -0.000000392 3 9 -0.000000046 0.000001135 0.000000408 4 8 -0.000000088 0.000001091 0.000000419 5 7 -0.000000160 -0.000000928 0.000002309 6 7 0.000000316 -0.000000062 -0.000001417 7 7 0.000000428 0.000000374 0.000003019 8 7 0.000000017 -0.000000726 0.000004724 9 7 -0.000000154 0.000002027 -0.000000653 10 6 0.000000101 0.000000134 0.000000033 11 6 -0.000000032 -0.000000359 -0.000001152 12 6 0.000000146 -0.000000984 0.000001283 13 6 -0.000000144 0.000000336 0.000000142 14 6 -0.000000026 0.000000713 -0.000002357 15 6 0.000000078 -0.000000933 -0.000001127 16 6 -0.000000182 -0.000000733 -0.000000035 17 6 -0.000000335 0.000001550 0.000000519 18 6 -0.000000070 -0.000001028 -0.000001457 19 6 0.000000505 -0.000000371 0.000000310 20 6 -0.000000405 0.000001854 0.000000617 21 6 0.000000101 -0.000001290 0.000003306 22 6 0.000000651 -0.000002251 -0.000001475 23 6 -0.000000479 0.000000884 -0.000000085 24 6 0.000000226 -0.000000282 -0.000001138 25 6 -0.000000626 -0.000000160 0.000004351 26 6 0.000000307 -0.000001136 -0.000001281 27 6 -0.000000207 0.000001006 -0.000001013 28 6 0.000000258 -0.000000518 -0.000001031 29 6 -0.000000389 0.000001572 -0.000000730 30 6 -0.000000039 0.000000901 -0.000000983 31 6 -0.000000498 0.000001340 -0.000000655 32 1 0.000000220 -0.000000979 -0.000001626 33 1 0.000000151 -0.000001210 0.000001186 34 1 0.000000334 -0.000002007 0.000000754 35 1 -0.000000231 0.000001665 -0.000001934 36 1 -0.000000107 0.000001302 -0.000002163 37 1 -0.000000041 0.000000612 -0.000003195 38 1 -0.000000348 0.000001311 0.000001446 39 1 -0.000000446 0.000002323 0.000000728 40 1 0.000000149 -0.000001183 -0.000000259 41 1 -0.000000610 0.000002836 0.000000724 42 1 0.000000366 -0.000002371 0.000002868 43 1 0.000000648 -0.000003059 -0.000001834 44 1 -0.000000299 0.000000906 0.000004972 45 1 0.000000457 -0.000002044 -0.000001891 46 1 -0.000000236 0.000001487 -0.000000553 47 1 0.000000270 -0.000001004 -0.000001522 48 1 -0.000000479 0.000002575 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001369 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 0.000000079 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -3.00D-11 DEPred=-2.26D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.84811898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56467 0.43533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 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-0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 -0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D109 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 -0.00000 0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 -0.00000 0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.431818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706911 2.571204 2 9 0 -3.564564 -1.105310 1.741172 3 9 0 -7.000138 -1.093522 -1.430078 4 8 0 -0.861770 0.275484 -1.258434 5 7 0 -2.122301 2.034146 0.721359 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818828 2.733224 -0.392183 8 7 0 -3.501155 3.733173 0.724250 9 7 0 8.640339 0.951419 -1.672326 10 6 0 -1.551566 -0.214002 -0.138221 11 6 0 -0.886396 -1.566805 0.263280 12 6 0 -1.423456 0.801867 1.019787 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802941 -2.518189 -0.931498 15 6 0 0.476647 -1.387762 0.874398 16 6 0 -3.962203 -0.885173 0.468909 17 6 0 -3.505774 -0.253416 -1.770220 18 6 0 2.647600 -0.971233 1.061108 19 6 0 -5.297947 -1.106801 0.179773 20 6 0 -4.837868 -0.462830 -2.111783 21 6 0 -3.127353 2.640804 1.370090 22 6 0 2.399824 -1.308857 2.368514 23 6 0 -5.713307 -0.886414 -1.124681 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675510 3.740230 -0.346813 26 6 0 5.121650 -0.596153 1.253086 27 6 0 4.007544 -0.140614 -0.839270 28 6 0 6.330160 -0.206270 0.701556 29 6 0 5.211344 0.250912 -1.402119 30 6 0 6.381969 0.221141 -0.632893 31 6 0 7.627024 0.623696 -1.206336 32 1 0 -1.531041 -2.011384 1.027987 33 1 0 -0.364666 1.030351 1.166963 34 1 0 -1.837362 0.404581 1.946595 35 1 0 -0.144505 -2.104961 -1.696927 36 1 0 -1.792995 -2.678372 -1.366033 37 1 0 -0.405637 -3.485386 -0.613004 38 1 0 -1.054406 1.230725 -1.320759 39 1 0 -2.797410 0.069850 -2.524666 40 1 0 -5.986398 -1.439283 0.947415 41 1 0 -5.196564 -0.303455 -3.122336 42 1 0 -3.541981 2.262168 2.294076 43 1 0 3.082639 -1.341130 3.205489 44 1 0 -2.695531 4.502740 -1.113363 45 1 0 5.102669 -0.932018 2.284624 46 1 0 3.095832 -0.119911 -1.425680 47 1 0 7.237119 -0.232970 1.296012 48 1 0 5.251784 0.581300 -2.434655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065156 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802164 7 N 5.923245 4.725796 6.524353 2.776119 1.349364 8 N 7.145676 4.944600 6.338848 4.780481 2.188135 9 N 9.346871 12.839071 15.775455 9.535107 11.078648 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417233 2.905932 14 C 3.915657 4.094625 6.378363 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017734 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946706 3.789753 6.065030 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128633 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182873 6.602918 25 C 7.064438 5.350641 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547427 7.725027 27 C 4.970870 8.057676 11.064635 4.905003 6.688808 28 C 6.075239 9.989727 13.528781 7.469773 8.744367 29 C 6.288260 9.419989 12.285300 6.074864 7.840373 30 C 6.762082 10.311605 13.470139 7.270902 8.800205 31 C 8.186766 11.701663 14.729316 8.496093 10.037665 32 H 2.769123 2.337695 6.065935 3.302333 4.099990 33 H 3.271455 3.889745 7.435385 2.588337 2.072547 34 H 3.395938 2.303301 6.348266 3.352709 2.058610 35 H 4.378570 4.951427 6.934978 2.524533 5.185750 36 H 4.785603 3.907391 5.443362 3.099035 5.164637 37 H 3.825301 4.602795 7.062299 3.843017 5.932344 38 H 5.198614 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850977 3.412642 6.090059 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172391 6.682425 44 H 7.999588 6.352466 7.067397 4.610143 3.128699 45 H 4.432395 8.685983 12.661083 7.041722 7.965056 46 H 4.899611 7.440487 10.142808 3.980820 6.039757 47 H 6.775534 10.845990 14.521418 8.507392 9.647217 48 H 7.111893 9.900009 12.406603 6.233183 8.151584 6 7 8 9 10 6 N 0.000000 7 N 5.084508 0.000000 8 N 6.954657 2.253119 0.000000 9 N 7.606857 10.686803 12.684542 0.000000 10 C 3.225044 2.970196 4.486083 10.372396 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574491 2.424895 3.605097 10.418723 1.545763 13 C 4.665271 3.410805 4.381636 11.814029 1.533405 14 C 3.019227 5.375893 7.007238 10.087741 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292823 4.648320 12.914411 2.574927 17 C 5.491363 3.696592 4.702690 12.206116 2.546351 18 C 1.376179 5.981976 7.749328 6.861572 4.432243 19 C 6.845840 5.213175 5.191364 14.210642 3.864400 20 C 6.826389 4.720847 5.237970 13.559325 3.841438 21 C 6.047899 2.196903 1.322915 12.271466 3.592774 22 C 2.313636 6.461957 7.933928 7.770538 4.805820 23 C 7.388278 5.367057 5.445434 14.481184 4.329588 24 C 2.452006 6.698599 8.599576 5.392198 5.541385 25 C 6.393922 1.322884 1.352374 11.729573 4.116152 26 C 3.740934 7.871588 9.663100 4.830547 6.827414 27 C 2.827274 6.511946 8.592519 4.832112 5.603620 28 C 4.874852 8.731717 10.591245 3.508915 7.926341 29 C 4.211898 7.523640 9.620563 3.510231 6.895690 30 C 5.068025 8.580302 10.576027 2.591131 7.960844 31 C 6.462643 9.712727 11.714622 1.162478 9.278422 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442346 2.158854 34 H 4.052691 3.300425 3.916868 11.098551 2.193349 35 H 2.786645 5.283347 7.156326 9.301373 2.825795 36 H 4.056748 5.498583 6.956651 11.050956 2.763862 37 H 3.253733 6.380986 7.967313 10.130996 3.498647 38 H 3.779312 1.924603 4.053503 9.705137 1.932045 39 H 5.262973 3.549460 4.946781 11.503293 2.706995 40 H 7.578353 6.047560 5.742868 15.050579 4.727331 41 H 7.568411 5.299458 5.827950 13.969149 4.711577 42 H 6.398520 3.226009 2.151714 12.878638 4.001154 43 H 3.357428 7.319015 8.674759 7.741891 5.824660 44 H 7.098073 2.102355 2.148974 11.892277 4.950476 45 H 4.104281 8.276860 9.910830 5.632042 7.117905 46 H 2.445610 5.776018 7.936542 5.652445 4.823351 47 H 5.841744 9.677731 11.461576 3.490392 8.904963 48 H 4.841543 7.667857 9.824812 3.492912 7.224382 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570742 6.186446 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936318 5.562495 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165914 6.696812 8.332074 6.600560 4.727166 27 C 5.215390 5.817226 7.052332 5.366762 4.118163 28 C 7.356754 7.825354 9.435242 7.674175 5.974062 29 C 6.577240 7.084473 8.321759 6.637848 5.503194 30 C 7.538502 7.999578 9.435857 7.695195 6.303438 31 C 8.912709 9.321939 10.734795 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912436 6.384237 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352770 6.869969 8.599347 6.909095 4.857625 46 H 4.561166 5.220532 6.206714 4.603953 3.709169 47 H 8.296815 8.726553 10.419211 8.650236 6.871338 48 H 7.040630 7.519352 8.571963 6.966061 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287337 6.818531 4.491422 4.968083 22 C 6.653074 7.288289 1.372840 8.005441 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261214 9.159366 25 C 4.869839 4.320258 7.246766 5.536080 5.045456 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110646 7.571614 2.480084 9.410852 8.942283 28 C 10.317353 10.141868 3.778319 11.674592 11.519790 29 C 9.431088 8.739451 3.759510 10.714055 10.099491 30 C 10.461348 9.964245 4.270470 11.783222 11.337535 31 C 11.806495 11.181524 5.699102 13.113764 12.544876 32 H 2.737055 3.849673 4.306280 3.965768 4.815733 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891707 4.126896 4.774079 4.169122 5.121120 35 H 4.555607 3.838192 4.085089 5.574612 4.989625 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536608 4.625541 4.294865 5.497351 5.570176 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779955 7.091262 4.347832 5.340087 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756531 4.869186 7.952469 6.317573 5.499395 45 H 9.245049 9.539788 2.743336 10.612906 10.879468 46 H 7.347854 6.611939 2.666417 8.602730 7.970692 47 H 11.248746 11.171926 4.654449 12.614969 12.548754 48 H 9.771325 8.822304 4.627364 10.999171 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812724 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589197 7.940994 0.000000 26 C 8.862146 3.026626 11.096590 1.402549 9.064193 27 C 7.970214 3.773517 9.753595 1.402124 7.743815 28 C 9.899360 4.409307 12.200116 2.423994 9.888176 29 C 9.106624 4.955320 10.987197 2.424555 8.688583 30 C 10.014685 5.216016 12.155832 2.801069 9.721304 31 C 11.241144 6.621022 13.425778 4.229721 10.797859 32 H 4.930324 4.212155 4.836412 5.685530 6.023366 33 H 3.204257 3.815497 6.126466 4.642676 3.869750 34 H 2.645209 4.589949 5.111003 6.037921 4.133856 35 H 6.389543 4.861605 5.729212 4.885454 6.511148 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990751 4.636522 5.931933 5.352015 7.578437 38 H 3.677785 5.656139 5.121140 5.612102 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269612 40 H 4.999991 8.506777 2.161903 9.977061 6.282067 41 H 5.756056 9.426843 2.144175 9.832055 5.514583 42 H 1.081217 6.932734 5.129925 8.201115 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461404 44 H 3.133818 8.477073 6.176576 8.506079 1.081399 45 H 9.018575 2.730278 11.340669 2.164135 9.447456 46 H 7.359750 4.036574 8.847545 2.145799 7.026595 47 H 10.755758 5.070228 13.190916 3.407444 10.804878 48 H 9.430142 5.897186 11.140172 3.408207 8.785210 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722988 4.950995 6.823967 6.188667 7.029323 34 H 7.064720 6.497785 8.284424 7.805239 8.616543 35 H 6.221854 4.672660 7.160939 5.858513 7.009836 36 H 7.681649 6.353262 8.739099 7.592284 8.704867 37 H 6.510058 5.542099 7.606026 6.792136 7.733714 38 H 6.935837 5.266473 7.790156 6.342419 7.536053 39 H 8.799232 7.013719 9.684900 8.089070 9.373511 40 H 11.144193 10.235119 12.380565 11.565747 12.578987 41 H 11.211401 9.484435 12.144833 10.563665 11.854744 42 H 9.182165 8.519774 10.299926 9.712245 10.545982 43 H 2.919663 4.319347 4.254877 5.319402 5.297117 44 H 9.628453 8.158865 10.340783 8.982210 10.048082 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346557 3.260659 0.000000 34 H 9.978155 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498964 4.712835 4.525491 1.776459 37 H 9.042137 2.476301 4.854054 4.871676 1.774444 38 H 8.703379 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307733 4.524260 4.585402 3.528861 40 H 13.936276 4.492661 6.144198 4.648946 6.446967 41 H 12.999041 5.794675 6.597300 6.122059 5.549821 42 H 11.818804 4.889796 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654398 5.370171 5.918748 44 H 11.027727 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837417 5.915387 7.075648 6.690395 46 H 4.597038 5.568313 4.474366 5.998645 3.809696 47 H 2.673509 8.950710 7.707124 9.120084 8.182323 48 H 2.674384 8.044788 6.687137 8.335621 6.072906 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145432 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392518 7.163947 4.507652 5.346112 4.635668 43 H 6.816071 5.598820 6.649549 8.330697 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098187 45 H 7.995450 6.727360 7.455590 9.302917 11.180915 46 H 5.518143 4.924139 4.365742 5.997840 9.479411 47 H 9.726737 8.522574 8.816988 10.741557 13.283001 48 H 7.835581 7.201581 6.436657 8.065929 11.908732 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778465 4.165007 9.283887 0.000000 45 H 11.649227 9.215904 2.257407 10.094297 0.000000 46 H 8.466177 7.973171 4.789497 7.416626 4.295727 47 H 13.195576 11.109043 4.704659 11.264527 2.453955 48 H 10.508267 10.125044 6.341305 8.960096 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473550948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 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 0.000000584 -0.000002464 -0.000001906 2 9 0.000000368 -0.000001871 -0.000000297 3 9 -0.000000226 0.000001113 0.000000329 4 8 -0.000000244 0.000001157 0.000000496 5 7 0.000000088 -0.000000820 0.000002455 6 7 -0.000000022 -0.000000176 -0.000001335 7 7 -0.000000205 0.000000297 0.000003144 8 7 -0.000000054 -0.000000811 0.000004355 9 7 -0.000000354 0.000001937 -0.000000593 10 6 -0.000000004 0.000000031 0.000000235 11 6 0.000000160 -0.000000276 -0.000001249 12 6 0.000000183 -0.000001059 0.000001148 13 6 -0.000000078 0.000000347 0.000000104 14 6 -0.000000066 0.000000850 -0.000002244 15 6 0.000000071 -0.000000937 -0.000001210 16 6 0.000000112 -0.000000628 -0.000000057 17 6 -0.000000311 0.000001583 0.000000530 18 6 0.000000343 -0.000001003 -0.000001212 19 6 0.000000079 -0.000000410 0.000000035 20 6 -0.000000382 0.000001864 0.000000546 21 6 0.000000204 -0.000001536 0.000003247 22 6 0.000000449 -0.000002260 -0.000001547 23 6 -0.000000182 0.000000877 0.000000223 24 6 0.000000142 -0.000000334 -0.000001233 25 6 -0.000000184 0.000000220 0.000004270 26 6 0.000000342 -0.000001039 -0.000001415 27 6 -0.000000133 0.000000979 -0.000000889 28 6 0.000000132 -0.000000444 -0.000001327 29 6 -0.000000204 0.000001540 -0.000000616 30 6 -0.000000112 0.000000854 -0.000000906 31 6 -0.000000312 0.000001435 -0.000000701 32 1 0.000000297 -0.000001071 -0.000001619 33 1 0.000000153 -0.000001175 0.000001172 34 1 0.000000356 -0.000001991 0.000000798 35 1 -0.000000243 0.000001632 -0.000001951 36 1 -0.000000146 0.000001254 -0.000002203 37 1 0.000000011 0.000000568 -0.000003255 38 1 -0.000000292 0.000001251 0.000001492 39 1 -0.000000478 0.000002347 0.000000687 40 1 0.000000225 -0.000001184 -0.000000203 41 1 -0.000000576 0.000002844 0.000000757 42 1 0.000000321 -0.000002400 0.000002982 43 1 0.000000658 -0.000003033 -0.000001825 44 1 -0.000000379 0.000000973 0.000004998 45 1 0.000000449 -0.000002058 -0.000001770 46 1 -0.000000283 0.000001485 -0.000000622 47 1 0.000000235 -0.000001007 -0.000001489 48 1 -0.000000489 0.000002550 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001362 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 0.000000029 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -2.23D-11 DEPred=-1.43D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.26244581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39699 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 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3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.706185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706885 2.571207 2 9 0 -3.564571 -1.105334 1.741161 3 9 0 -7.000129 -1.093525 -1.430106 4 8 0 -0.861768 0.275508 -1.258416 5 7 0 -2.122321 2.034144 0.721385 6 7 0 1.547179 -1.025367 0.236486 7 7 0 -1.818841 2.733237 -0.392146 8 7 0 -3.501193 3.733156 0.724276 9 7 0 8.640354 0.951362 -1.672352 10 6 0 -1.551568 -0.213992 -0.138211 11 6 0 -0.886392 -1.566796 0.263278 12 6 0 -1.423469 0.801867 1.019806 13 6 0 -3.028291 -0.454894 -0.473745 14 6 0 -0.802932 -2.518170 -0.931507 15 6 0 0.476651 -1.387751 0.874397 16 6 0 -3.962204 -0.885183 0.468899 17 6 0 -3.505767 -0.253397 -1.770220 18 6 0 2.647605 -0.971223 1.061107 19 6 0 -5.297946 -1.106815 0.179754 20 6 0 -4.837859 -0.462814 -2.111793 21 6 0 -3.127388 2.640784 1.370109 22 6 0 2.399825 -1.308833 2.368515 23 6 0 -5.713300 -0.886415 -1.124700 24 6 0 3.942199 -0.567592 0.494656 25 6 0 -2.675533 3.740234 -0.346776 26 6 0 5.121647 -0.596097 1.253098 27 6 0 4.007563 -0.140682 -0.839296 28 6 0 6.330159 -0.206228 0.701562 29 6 0 5.211365 0.250830 -1.402150 30 6 0 6.381981 0.221113 -0.632908 31 6 0 7.627038 0.623653 -1.206356 32 1 0 -1.531033 -2.011384 1.027982 33 1 0 -0.364681 1.030357 1.166990 34 1 0 -1.837378 0.404570 1.946609 35 1 0 -0.144503 -2.104931 -1.696936 36 1 0 -1.792987 -2.678357 -1.366040 37 1 0 -0.405619 -3.485366 -0.613023 38 1 0 -1.054407 1.230749 -1.320731 39 1 0 -2.797402 0.069882 -2.524659 40 1 0 -5.986398 -1.439310 0.947388 41 1 0 -5.196550 -0.303428 -3.122345 42 1 0 -3.542024 2.262135 2.294085 43 1 0 3.082640 -1.341104 3.205491 44 1 0 -2.695552 4.502753 -1.113318 45 1 0 5.102658 -0.931903 2.284655 46 1 0 3.095858 -0.120021 -1.425719 47 1 0 7.237110 -0.232885 1.296033 48 1 0 5.251814 0.581163 -2.434703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741826 4.675482 0.000000 4 O 4.602945 4.267239 6.291518 0.000000 5 N 5.065138 3.602270 6.180958 2.932816 0.000000 6 N 2.560106 5.329205 8.708538 3.119300 4.802183 7 N 5.923224 4.725801 6.524355 2.776120 1.349364 8 N 7.145660 4.944598 6.338830 4.780477 2.188135 9 N 9.346872 12.839091 15.775454 9.535117 11.078699 10 C 3.854540 2.894600 5.668279 1.403671 2.473617 11 C 2.831475 3.093498 6.361550 2.389612 3.834600 12 C 3.662754 2.956701 6.379162 2.404757 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905930 14 C 3.915666 4.094619 6.378358 2.813355 5.019602 15 C 1.747746 4.142766 7.829402 3.017729 4.299702 16 C 5.223074 1.351011 3.588678 3.734102 3.459970 17 C 6.249382 3.613731 3.609994 2.744524 3.654431 18 C 2.535797 6.250726 9.964931 4.387508 5.647994 19 C 6.529323 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353276 4.133118 4.651434 21 C 5.946692 3.789751 6.065014 4.199608 1.341273 22 C 1.711199 6.000750 10.140760 5.128622 5.859893 23 C 7.488706 3.588611 1.338692 4.990521 4.983255 24 C 3.976587 7.628534 11.122763 5.182874 6.602942 25 C 7.064418 5.350644 6.575785 4.015614 2.087523 26 C 4.701110 8.714810 12.425155 6.547416 7.725022 27 C 4.970871 8.057699 11.064639 4.905024 6.688877 28 C 6.075240 9.989737 13.528780 7.469767 8.744375 29 C 6.288262 9.420013 12.285302 6.074885 7.840445 30 C 6.762083 10.311622 13.470139 7.270910 8.800247 31 C 8.186767 11.701682 14.729316 8.496102 10.037713 32 H 2.769125 2.337697 6.065943 3.302334 4.099991 33 H 3.271433 3.889748 7.435384 2.588336 2.072547 34 H 3.395926 2.303305 6.348267 3.352708 2.058610 35 H 4.378580 4.951421 6.934965 2.524531 5.185748 36 H 4.785609 3.907379 5.443356 3.099043 5.164637 37 H 3.825316 4.602794 7.062300 3.843017 5.932344 38 H 5.198594 4.597107 6.384812 0.976462 2.440517 39 H 6.457113 4.490758 4.496051 2.322139 3.853682 40 H 6.932525 2.570383 2.607622 5.836780 5.200679 41 H 8.350052 5.192312 2.596309 4.753917 5.448797 42 H 5.850969 3.412635 6.090036 4.873471 2.130944 43 H 2.446806 6.810672 11.100102 6.172379 6.682417 44 H 7.999567 6.352470 7.067394 4.610142 3.128699 45 H 4.432396 8.685983 12.661082 7.041702 7.965022 46 H 4.899612 7.440516 10.142814 3.980859 6.039858 47 H 6.775535 10.845995 14.521415 8.507380 9.647207 48 H 7.111894 9.900038 12.406607 6.233215 8.151682 6 7 8 9 10 6 N 0.000000 7 N 5.084522 0.000000 8 N 6.954677 2.253119 0.000000 9 N 7.606856 10.686851 12.684611 0.000000 10 C 3.225051 2.970198 4.486079 10.372411 0.000000 11 C 2.493216 4.448519 5.927832 10.042244 1.560042 12 C 3.574510 2.424895 3.605097 10.418762 1.545763 13 C 4.665275 3.410807 4.381626 11.814038 1.533404 14 C 3.019220 5.375895 7.007232 10.087723 2.549315 15 C 1.297799 4.884256 6.486098 8.865858 2.552793 16 C 5.516064 4.292827 4.648312 12.914424 2.574927 17 C 5.491363 3.696591 4.702673 12.206117 2.546351 18 C 1.376179 5.981981 7.749344 6.861573 4.432246 19 C 6.845844 5.213179 5.191353 14.210651 3.864400 20 C 6.826388 4.720846 5.237950 13.559322 3.841438 21 C 6.047920 2.196903 1.322916 12.271531 3.592769 22 C 2.313635 6.461945 7.933927 7.770540 4.805815 23 C 7.388280 5.367059 5.445417 14.481186 4.329588 24 C 2.452006 6.698617 8.599607 5.392199 5.541392 25 C 6.393938 1.322884 1.352374 11.729632 4.116151 26 C 3.740936 7.871574 9.663098 4.830547 6.827411 27 C 2.827271 6.512015 8.592601 4.832112 5.603644 28 C 4.874853 8.731716 10.591258 3.508915 7.926342 29 C 4.211896 7.523713 9.620652 3.510231 6.895713 30 C 5.068025 8.580339 10.576082 2.591130 7.960856 31 C 6.462643 9.712771 11.714686 1.162478 9.278436 32 H 3.327775 4.960950 6.080585 10.932831 2.142673 33 H 2.957540 2.728605 4.163991 9.442392 2.158854 34 H 4.052710 3.300425 3.916869 11.098591 2.193349 35 H 2.786641 5.283346 7.156318 9.301358 2.825792 36 H 4.056744 5.498589 6.956644 11.050941 2.763864 37 H 3.253718 6.380988 7.967308 10.130961 3.498647 38 H 3.779316 1.924604 4.053499 9.705158 1.932046 39 H 5.262972 3.549457 4.946764 11.503291 2.706995 40 H 7.578358 6.047564 5.742859 15.050590 4.727330 41 H 7.568409 5.299456 5.827927 13.969141 4.711576 42 H 6.398544 3.226009 2.151714 12.878707 4.001148 43 H 3.357428 7.319000 8.674756 7.741896 5.824655 44 H 7.098087 2.102356 2.148974 11.892337 4.950477 45 H 4.104286 8.276815 9.910792 5.632042 7.117892 46 H 2.445605 5.776125 7.936658 5.652444 4.823388 47 H 5.841746 9.677711 11.461568 3.490393 8.904958 48 H 4.841540 7.667961 9.824934 3.492912 7.224413 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902762 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822143 4.485581 17 C 3.566688 3.637828 1.396221 3.624632 4.913289 18 C 3.671562 4.440630 5.902386 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840658 5.823008 20 C 4.740657 4.802540 2.440860 4.679551 6.165780 21 C 4.893963 2.531337 3.604558 6.108628 5.428068 22 C 3.911239 4.570739 6.186445 4.755028 2.436641 23 C 5.068377 5.084472 2.796288 5.177998 6.524049 24 C 4.936318 5.562517 7.038340 5.324938 3.581464 25 C 5.633628 3.474077 4.211847 6.558671 6.141967 26 C 6.165917 6.696811 8.332072 6.600568 4.727168 27 C 5.215387 5.817282 7.052347 5.366732 4.118162 28 C 7.356755 7.825362 9.435241 7.674177 5.974063 29 C 6.577238 7.084529 8.321774 6.637819 5.503193 30 C 7.538502 7.999612 9.435864 7.695181 6.303438 31 C 8.912708 9.321976 10.734804 9.000610 7.713839 32 H 1.094529 2.815319 2.630518 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145816 2.576955 34 H 2.761207 1.090013 2.831089 4.230371 3.117176 35 H 2.163892 4.179224 3.540487 1.090952 2.740790 36 H 2.170751 4.235654 2.695544 1.093017 3.440418 37 H 2.163321 4.699204 4.010183 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777450 3.744231 39 H 3.755432 3.871269 2.129542 3.635114 4.939402 40 H 5.147264 5.084137 3.426236 5.618052 6.463667 41 H 5.624590 5.710975 3.426277 5.385975 7.023881 42 H 5.083037 2.871314 3.912422 6.384229 5.611321 43 H 4.945782 5.447436 7.187880 5.796370 3.496763 44 H 6.481320 4.457014 5.009793 7.273817 6.979392 45 H 6.352776 6.869944 8.599339 6.909119 4.857629 46 H 4.561160 5.220612 6.206738 4.603904 3.709167 47 H 8.296818 8.726548 10.419207 8.650245 6.871339 48 H 7.040625 7.519425 8.571984 6.966019 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811437 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733838 4.287321 6.818549 4.491411 4.968065 22 C 6.653078 7.288285 1.372840 8.005446 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910823 7.791058 1.469612 9.261221 9.159365 25 C 4.869839 4.320251 7.246775 5.536078 5.045448 26 C 9.122220 9.148233 2.509675 10.487174 10.513420 27 C 8.110662 7.571621 2.480084 9.410864 8.942287 28 C 10.317357 10.141863 3.778320 11.674595 11.519784 29 C 9.431104 8.739458 3.759510 10.714068 10.099494 30 C 10.461359 9.964246 4.270471 11.783230 11.337533 31 C 11.806506 11.181525 5.699103 13.113772 12.544874 32 H 2.737060 3.849679 4.306280 3.965775 4.815740 33 H 4.135069 4.487944 3.618204 5.466190 5.743630 34 H 2.891709 4.126895 4.774095 4.169124 5.121119 35 H 4.555597 3.838182 4.085090 5.574600 4.989613 36 H 3.359759 2.996233 5.340805 4.140527 3.838753 37 H 4.536607 4.625543 4.294857 5.497351 5.570178 38 H 4.016868 2.900672 4.922065 5.071813 4.220005 39 H 3.351164 1.084190 6.602251 3.866676 2.148880 40 H 2.152527 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915042 3.399936 1.084103 42 H 3.662440 4.779936 7.091286 4.347813 5.340065 43 H 7.571435 8.327540 2.219110 8.913147 9.580146 44 H 5.756533 4.869181 7.952475 6.317574 5.499389 45 H 9.245046 9.539778 2.743338 10.612905 10.879460 46 H 7.347877 6.611953 2.666417 8.602747 7.970700 47 H 11.248746 11.171918 4.654449 12.614970 12.548746 48 H 9.771346 8.822316 4.627364 10.999186 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035091 8.843291 0.000000 24 C 7.812756 2.537657 9.795541 0.000000 25 C 2.088218 7.656706 5.589192 7.941017 0.000000 26 C 8.862148 3.026626 11.096589 1.402550 9.064182 27 C 7.970291 3.773519 9.753601 1.402124 7.743892 28 C 9.899375 4.409308 12.200115 2.423994 9.888179 29 C 9.106707 4.955323 10.987202 2.424555 8.688667 30 C 10.014738 5.216018 12.155834 2.801070 9.721350 31 C 11.241204 6.621024 13.425781 4.229721 10.797913 32 H 4.930322 4.212156 4.836419 5.685530 6.023367 33 H 3.204260 3.815491 6.126465 4.642703 3.869749 34 H 2.645209 4.589951 5.111003 6.037945 4.133857 35 H 6.389536 4.861612 5.729200 4.885450 6.511144 36 H 6.128654 5.779461 4.317193 6.388261 6.558666 37 H 6.990748 4.636527 5.931934 5.351997 7.578436 38 H 3.677781 5.656124 5.121142 5.612106 3.142316 39 H 4.678423 7.270157 3.372959 7.412480 4.269602 40 H 4.999981 8.506784 2.161903 9.977069 6.282067 41 H 5.756037 9.426839 2.144175 9.832050 5.514572 42 H 1.081217 6.932743 5.129902 8.201152 3.147973 43 H 7.601875 1.080651 9.814574 2.947167 8.461392 44 H 3.133819 8.477061 6.176573 8.506099 1.081399 45 H 9.018544 2.730277 11.340666 2.164136 9.447410 46 H 7.359857 4.036577 8.847555 2.145799 7.026709 47 H 10.755756 5.070228 13.190913 3.407444 10.804860 48 H 9.430252 5.897189 11.140180 3.408207 8.785329 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136962 8.072391 7.515524 8.387991 33 H 5.722986 4.951064 6.823977 6.188735 7.029364 34 H 7.064724 6.497838 8.284436 7.805293 8.616578 35 H 6.221866 4.672630 7.160944 5.858484 7.009824 36 H 7.681657 6.353237 8.739102 7.592258 8.704855 37 H 6.510065 5.542047 7.606023 6.792083 7.733686 38 H 6.935820 5.266511 7.790147 6.342458 7.536068 39 H 8.799222 7.013724 9.684891 8.089074 9.373508 40 H 11.144198 10.235132 12.380570 11.565760 12.578996 41 H 11.211394 9.484434 12.144824 10.563663 11.854738 42 H 9.182175 8.519851 10.299949 9.712328 10.546039 43 H 2.919662 4.319352 4.254878 5.319406 5.297121 44 H 9.628437 8.158942 10.340782 8.982295 10.048126 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346601 3.260658 0.000000 34 H 9.978194 2.602798 1.779958 0.000000 35 H 8.251223 3.058823 4.252126 4.736965 0.000000 36 H 9.983267 2.498963 4.712839 4.525489 1.776459 37 H 9.042104 2.476303 4.854057 4.871678 1.774444 38 H 8.703397 4.031756 2.589330 3.459931 3.477961 39 H 10.522049 4.307739 4.524258 4.585401 3.528854 40 H 13.936286 4.492665 6.144199 4.648947 6.446956 41 H 12.999035 5.794682 6.597297 6.122058 5.549809 42 H 11.818868 4.889792 3.589307 2.545015 6.822218 43 H 6.631457 5.145561 4.654389 5.370171 5.918756 44 H 11.027780 6.955232 4.763433 5.186012 7.107035 45 H 4.580328 6.837424 5.915356 7.075629 6.690423 46 H 4.597038 5.568306 4.474466 5.998717 3.809641 47 H 2.673509 8.950712 7.707118 9.120084 8.182337 48 H 2.674384 8.044782 6.687225 8.335689 6.072861 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978526 4.812849 0.000000 39 H 3.147073 4.691990 2.415592 0.000000 40 H 4.946907 6.145431 6.049638 4.949997 0.000000 41 H 4.506566 6.274906 4.770415 2.500500 4.298466 42 H 6.392504 7.163943 4.507648 5.346095 4.635651 43 H 6.816075 5.598826 6.649531 8.330690 9.346450 44 H 7.242019 8.324910 3.666386 4.653235 7.098189 45 H 7.995473 6.727393 7.455556 9.302903 11.180917 46 H 5.518102 4.924060 4.365810 5.997853 9.479427 47 H 9.726748 8.522584 8.816968 10.741545 13.283004 48 H 7.835543 7.201509 6.436716 8.065939 11.908748 41 42 43 44 45 41 H 0.000000 42 H 6.217498 0.000000 43 H 10.472023 7.596062 0.000000 44 H 5.778456 4.165007 9.283872 0.000000 45 H 11.649219 9.215882 2.257400 10.094245 0.000000 46 H 8.466180 7.973273 4.789502 7.416742 4.295727 47 H 13.195565 11.109049 4.704658 11.264503 2.453954 48 H 10.508266 10.125151 6.341311 8.960220 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469079946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1197 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2723 1894. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000002531 -0.000001668 2 9 0.000000399 -0.000001817 -0.000000499 3 9 -0.000000112 0.000001125 0.000000384 4 8 -0.000000131 0.000001124 0.000000427 5 7 -0.000000098 -0.000000914 0.000002379 6 7 0.000000474 -0.000000057 -0.000001273 7 7 0.000000243 0.000000368 0.000002972 8 7 0.000000103 -0.000000782 0.000004570 9 7 -0.000000152 0.000002036 -0.000000660 10 6 0.000000110 0.000000141 -0.000000001 11 6 -0.000000021 -0.000000356 -0.000001205 12 6 0.000000121 -0.000000971 0.000001228 13 6 -0.000000154 0.000000329 0.000000183 14 6 -0.000000041 0.000000734 -0.000002331 15 6 0.000000291 -0.000000893 -0.000001181 16 6 -0.000000101 -0.000000758 0.000000184 17 6 -0.000000354 0.000001565 0.000000449 18 6 -0.000000165 -0.000000997 -0.000001606 19 6 0.000000444 -0.000000363 0.000000243 20 6 -0.000000410 0.000001853 0.000000588 21 6 0.000000076 -0.000001325 0.000003322 22 6 0.000000657 -0.000002220 -0.000001650 23 6 -0.000000371 0.000000895 -0.000000026 24 6 0.000000156 -0.000000318 -0.000001151 25 6 -0.000000561 -0.000000013 0.000004365 26 6 0.000000242 -0.000001127 -0.000001367 27 6 -0.000000200 0.000000992 -0.000000901 28 6 0.000000224 -0.000000519 -0.000001109 29 6 -0.000000387 0.000001570 -0.000000679 30 6 -0.000000043 0.000000895 -0.000000978 31 6 -0.000000522 0.000001332 -0.000000629 32 1 0.000000204 -0.000001020 -0.000001603 33 1 0.000000198 -0.000001203 0.000001181 34 1 0.000000320 -0.000002040 0.000000809 35 1 -0.000000223 0.000001674 -0.000001935 36 1 -0.000000139 0.000001288 -0.000002178 37 1 -0.000000024 0.000000601 -0.000003201 38 1 -0.000000337 0.000001258 0.000001487 39 1 -0.000000437 0.000002330 0.000000708 40 1 0.000000163 -0.000001180 -0.000000248 41 1 -0.000000592 0.000002833 0.000000747 42 1 0.000000358 -0.000002388 0.000002909 43 1 0.000000652 -0.000003060 -0.000001798 44 1 -0.000000312 0.000000899 0.000004991 45 1 0.000000458 -0.000002058 -0.000001865 46 1 -0.000000207 0.000001496 -0.000000539 47 1 0.000000271 -0.000001013 -0.000001516 48 1 -0.000000475 0.000002583 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000066 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 3.87D-11 DEPred=-9.71D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.78817312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33352 0.66648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 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-0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 -0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.209172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706905 2.571204 2 9 0 -3.564566 -1.105318 1.741168 3 9 0 -7.000135 -1.093522 -1.430086 4 8 0 -0.861769 0.275491 -1.258429 5 7 0 -2.122307 2.034145 0.721368 6 7 0 1.547174 -1.025369 0.236487 7 7 0 -1.818831 2.733228 -0.392171 8 7 0 -3.501164 3.733169 0.724260 9 7 0 8.640343 0.951403 -1.672334 10 6 0 -1.551566 -0.213999 -0.138218 11 6 0 -0.886395 -1.566803 0.263279 12 6 0 -1.423460 0.801867 1.019793 13 6 0 -3.028292 -0.454898 -0.473745 14 6 0 -0.802938 -2.518184 -0.931501 15 6 0 0.476648 -1.387759 0.874397 16 6 0 -3.962204 -0.885176 0.468906 17 6 0 -3.505772 -0.253410 -1.770220 18 6 0 2.647601 -0.971230 1.061108 19 6 0 -5.297947 -1.106805 0.179767 20 6 0 -4.837866 -0.462824 -2.111786 21 6 0 -3.127362 2.640799 1.370097 22 6 0 2.399824 -1.308851 2.368514 23 6 0 -5.713305 -0.886414 -1.124687 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675516 3.740231 -0.346801 26 6 0 5.121648 -0.596132 1.253090 27 6 0 4.007550 -0.140638 -0.839279 28 6 0 6.330159 -0.206253 0.701559 29 6 0 5.211351 0.250884 -1.402130 30 6 0 6.381972 0.221133 -0.632898 31 6 0 7.627027 0.623684 -1.206342 32 1 0 -1.531039 -2.011384 1.027985 33 1 0 -0.364670 1.030351 1.166972 34 1 0 -1.837367 0.404577 1.946599 35 1 0 -0.144504 -2.104953 -1.696930 36 1 0 -1.792992 -2.678367 -1.366036 37 1 0 -0.405633 -3.485381 -0.613009 38 1 0 -1.054406 1.230732 -1.320751 39 1 0 -2.797408 0.069861 -2.524664 40 1 0 -5.986398 -1.439292 0.947406 41 1 0 -5.196560 -0.303446 -3.122338 42 1 0 -3.541992 2.262159 2.294080 43 1 0 3.082639 -1.341125 3.205489 44 1 0 -2.695536 4.502745 -1.113348 45 1 0 5.102664 -0.931977 2.284635 46 1 0 3.095841 -0.119950 -1.425694 47 1 0 7.237115 -0.232937 1.296020 48 1 0 5.251794 0.581253 -2.434672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602955 4.267239 6.291518 0.000000 5 N 5.065151 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119298 4.802169 7 N 5.923239 4.725797 6.524354 2.776120 1.349364 8 N 7.145671 4.944601 6.338844 4.780481 2.188135 9 N 9.346871 12.839077 15.775454 9.535109 11.078662 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662766 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905931 14 C 3.915659 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017732 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964929 4.387510 5.647984 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651438 21 C 5.946702 3.789754 6.065027 4.199612 1.341273 22 C 1.711199 6.000744 10.140758 5.128630 5.859896 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628524 11.122761 5.182873 6.602924 25 C 7.064432 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714804 12.425155 6.547423 7.725023 27 C 4.970870 8.057683 11.064636 4.905010 6.688830 28 C 6.075239 9.989729 13.528781 7.469770 8.744367 29 C 6.288261 9.419996 12.285300 6.074870 7.840395 30 C 6.762082 10.311609 13.470139 7.270904 8.800217 31 C 8.186766 11.701667 14.729316 8.496095 10.037678 32 H 2.769124 2.337694 6.065937 3.302334 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395935 2.303302 6.348265 3.352709 2.058610 35 H 4.378572 4.951425 6.934975 2.524533 5.185750 36 H 4.785605 3.907387 5.443360 3.099037 5.164637 37 H 3.825305 4.602793 7.062299 3.843018 5.932344 38 H 5.198608 4.597106 6.384811 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850975 3.412641 6.090054 4.873475 2.130944 43 H 2.446807 6.810666 11.100100 6.172387 6.682422 44 H 7.999581 6.352468 7.067397 4.610143 3.128699 45 H 4.432395 8.685982 12.661083 7.041715 7.965042 46 H 4.899611 7.440496 10.142810 3.980833 6.039790 47 H 6.775535 10.845990 14.521417 8.507387 9.647210 48 H 7.111893 9.900018 12.406604 6.233193 8.151616 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954662 2.253119 0.000000 9 N 7.606856 10.686816 12.684561 0.000000 10 C 3.225046 2.970197 4.486082 10.372400 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574496 2.424895 3.605097 10.418734 1.545763 13 C 4.665272 3.410805 4.381634 11.814031 1.533405 14 C 3.019225 5.375894 7.007237 10.087736 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648319 12.914414 2.574927 17 C 5.491363 3.696592 4.702686 12.206116 2.546351 18 C 1.376179 5.981977 7.749332 6.861573 4.432244 19 C 6.845841 5.213177 5.191363 14.210644 3.864400 20 C 6.826389 4.720847 5.237966 13.559324 3.841438 21 C 6.047904 2.196903 1.322916 12.271484 3.592773 22 C 2.313636 6.461953 7.933927 7.770539 4.805819 23 C 7.388279 5.367058 5.445430 14.481184 4.329588 24 C 2.452006 6.698603 8.599584 5.392198 5.541387 25 C 6.393926 1.322884 1.352374 11.729589 4.116152 26 C 3.740934 7.871580 9.663095 4.830547 6.827412 27 C 2.827273 6.511968 8.592544 4.832112 5.603628 28 C 4.874852 8.731714 10.591245 3.508915 7.926341 29 C 4.211897 7.523663 9.620590 3.510231 6.895697 30 C 5.068025 8.580312 10.576042 2.591130 7.960847 31 C 6.462642 9.712739 11.714639 1.162478 9.278426 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957522 2.728607 4.163989 9.442359 2.158854 34 H 4.052696 3.300425 3.916868 11.098563 2.193349 35 H 2.786643 5.283348 7.156326 9.301368 2.825795 36 H 4.056747 5.498585 6.956649 11.050951 2.763862 37 H 3.253730 6.380987 7.967312 10.130987 3.498647 38 H 3.779313 1.924604 4.053503 9.705143 1.932045 39 H 5.262972 3.549459 4.946777 11.503292 2.706995 40 H 7.578354 6.047562 5.742868 15.050582 4.727331 41 H 7.568411 5.299458 5.827945 13.969146 4.711577 42 H 6.398526 3.226009 2.151714 12.878657 4.001153 43 H 3.357428 7.319011 8.674758 7.741893 5.824659 44 H 7.098076 2.102355 2.148974 11.892293 4.950476 45 H 4.104283 8.276842 9.910813 5.632042 7.117900 46 H 2.445608 5.776053 7.936580 5.652445 4.823363 47 H 5.841745 9.677721 11.461568 3.490392 8.904960 48 H 4.841542 7.667890 9.824851 3.492912 7.224391 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570741 6.186446 4.755025 2.436641 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562501 7.038337 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696810 8.332073 6.600564 4.727167 27 C 5.215389 5.817244 7.052336 5.366752 4.118163 28 C 7.356754 7.825355 9.435241 7.674176 5.974062 29 C 6.577239 7.084490 8.321763 6.637839 5.503194 30 C 7.538502 7.999588 9.435859 7.695191 6.303438 31 C 8.912709 9.321949 10.734797 9.000622 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611316 43 H 4.945783 5.447440 7.187882 5.796366 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352772 6.869959 8.599344 6.909104 4.857627 46 H 4.561163 5.220558 6.206722 4.603936 3.709168 47 H 8.296816 8.726550 10.419209 8.650240 6.871338 48 H 7.040628 7.519375 8.571970 6.966047 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818535 4.491421 4.968079 22 C 6.653075 7.288288 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791058 1.469612 9.261216 9.159366 25 C 4.869840 4.320257 7.246768 5.536080 5.045454 26 C 9.122218 9.148237 2.509675 10.487172 10.513424 27 C 8.110651 7.571616 2.480084 9.410856 8.942285 28 C 10.317354 10.141866 3.778320 11.674592 11.519788 29 C 9.431093 8.739453 3.759510 10.714059 10.099492 30 C 10.461351 9.964245 4.270470 11.783224 11.337534 31 C 11.806498 11.181524 5.699102 13.113766 12.544875 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891707 4.126895 4.774084 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359765 2.996230 5.340806 4.140534 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662452 4.779951 7.091268 4.347829 5.340082 43 H 7.571432 8.327543 2.219110 8.913143 9.580148 44 H 5.756533 4.869185 7.952469 6.317574 5.499394 45 H 9.245047 9.539784 2.743337 10.612905 10.879465 46 H 7.347861 6.611944 2.666417 8.602735 7.970695 47 H 11.248745 11.171923 4.654449 12.614969 12.548751 48 H 9.771332 8.822308 4.627364 10.999175 10.148674 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812732 2.537657 9.795539 0.000000 25 C 2.088218 7.656712 5.589197 7.941000 0.000000 26 C 8.862143 3.026626 11.096590 1.402550 9.064186 27 C 7.970238 3.773518 9.753597 1.402124 7.743839 28 C 9.899361 4.409308 12.200115 2.423994 9.888173 29 C 9.106649 4.955321 10.987198 2.424555 8.688609 30 C 10.014700 5.216017 12.155832 2.801069 9.721316 31 C 11.241160 6.621023 13.425779 4.229721 10.797874 32 H 4.930323 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642683 3.869750 34 H 2.645209 4.589950 5.111002 6.037928 4.133856 35 H 6.389543 4.861606 5.729210 4.885452 6.511148 36 H 6.128661 5.779459 4.317197 6.388264 6.558665 37 H 6.990751 4.636524 5.931933 5.352011 7.578437 38 H 3.677784 5.656135 5.121141 5.612103 3.142318 39 H 4.678435 7.270162 3.372959 7.412482 4.269610 40 H 4.999990 8.506779 2.161903 9.977063 6.282068 41 H 5.756052 9.426842 2.144175 9.832053 5.514581 42 H 1.081217 6.932736 5.129920 8.201125 3.147972 43 H 7.601874 1.080651 9.814572 2.947166 8.461400 44 H 3.133818 8.477069 6.176576 8.506083 1.081399 45 H 9.018561 2.730277 11.340668 2.164136 9.447437 46 H 7.359785 4.036575 8.847549 2.145799 7.026633 47 H 10.755753 5.070228 13.190915 3.407444 10.804868 48 H 9.430177 5.897187 11.140175 3.408207 8.785248 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072390 7.515526 8.387993 33 H 5.722985 4.951017 6.823968 6.188688 7.029335 34 H 7.064720 6.497802 8.284426 7.805257 8.616554 35 H 6.221858 4.672649 7.160940 5.858503 7.009831 36 H 7.681652 6.353254 8.739101 7.592275 8.704863 37 H 6.510063 5.542083 7.606028 6.792120 7.733708 38 H 6.935830 5.266486 7.790152 6.342431 7.536057 39 H 8.799229 7.013721 9.684897 8.089071 9.373510 40 H 11.144194 10.235123 12.380566 11.565751 12.578989 41 H 11.211399 9.484435 12.144830 10.563665 11.854742 42 H 9.182165 8.519798 10.299929 9.712271 10.545997 43 H 2.919663 4.319349 4.254878 5.319403 5.297118 44 H 9.628444 8.158889 10.340779 8.982236 10.048093 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346570 3.260658 0.000000 34 H 9.978167 2.602797 1.779958 0.000000 35 H 8.251232 3.058822 4.252122 4.736964 0.000000 36 H 9.983277 2.498964 4.712836 4.525490 1.776459 37 H 9.042129 2.476301 4.854055 4.871676 1.774444 38 H 8.703384 4.031756 2.589334 3.459932 3.477963 39 H 10.522050 4.307735 4.524260 4.585401 3.528861 40 H 13.936279 4.492661 6.144199 4.648946 6.446964 41 H 12.999039 5.794677 6.597299 6.122058 5.549819 42 H 11.818822 4.889795 3.589303 2.545015 6.822225 43 H 6.631454 5.145561 4.654395 5.370172 5.918749 44 H 11.027741 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837420 5.915374 7.075640 6.690404 46 H 4.597038 5.568310 4.474399 5.998669 3.809677 47 H 2.673509 8.950712 7.707119 9.120082 8.182328 48 H 2.674384 8.044786 6.687166 8.335643 6.072890 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346108 4.635665 43 H 6.816072 5.598822 6.649544 8.330695 9.346444 44 H 7.242016 8.324911 3.666386 4.653241 7.098189 45 H 7.995459 6.727374 7.455577 9.302912 11.180915 46 H 5.518128 4.924114 4.365765 5.997845 9.479416 47 H 9.726742 8.522580 8.816980 10.741553 13.283001 48 H 7.835567 7.201558 6.436676 8.065933 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472026 7.596055 0.000000 44 H 5.778463 4.165007 9.283882 0.000000 45 H 11.649225 9.215892 2.257404 10.094276 0.000000 46 H 8.466179 7.973204 4.789499 7.416664 4.295727 47 H 13.195573 11.109040 4.704659 11.264514 2.453955 48 H 10.508267 10.125078 6.341307 8.960136 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472065492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3239 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3314 550. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000529 -0.000002508 -0.000001725 2 9 0.000000384 -0.000001870 -0.000000271 3 9 -0.000000193 0.000001119 0.000000336 4 8 -0.000000246 0.000001153 0.000000508 5 7 -0.000000007 -0.000000817 0.000002546 6 7 0.000000155 -0.000000165 -0.000001230 7 7 -0.000000114 0.000000304 0.000003037 8 7 0.000000011 -0.000000912 0.000004435 9 7 -0.000000349 0.000001944 -0.000000594 10 6 -0.000000007 0.000000044 0.000000182 11 6 0.000000083 -0.000000296 -0.000001305 12 6 0.000000173 -0.000001079 0.000001128 13 6 -0.000000052 0.000000343 0.000000173 14 6 -0.000000070 0.000000854 -0.000002246 15 6 0.000000233 -0.000000876 -0.000001311 16 6 0.000000041 -0.000000633 -0.000000112 17 6 -0.000000313 0.000001580 0.000000514 18 6 0.000000171 -0.000000972 -0.000001402 19 6 0.000000099 -0.000000393 -0.000000002 20 6 -0.000000409 0.000001853 0.000000562 21 6 0.000000145 -0.000001457 0.000003255 22 6 0.000000516 -0.000002240 -0.000001634 23 6 -0.000000181 0.000000866 0.000000268 24 6 0.000000133 -0.000000348 -0.000001193 25 6 -0.000000245 0.000000243 0.000004259 26 6 0.000000230 -0.000001057 -0.000001451 27 6 -0.000000182 0.000000944 -0.000000786 28 6 0.000000135 -0.000000478 -0.000001243 29 6 -0.000000300 0.000001548 -0.000000665 30 6 -0.000000127 0.000000845 -0.000000891 31 6 -0.000000203 0.000001468 -0.000000749 32 1 0.000000270 -0.000001086 -0.000001595 33 1 0.000000184 -0.000001172 0.000001170 34 1 0.000000350 -0.000001999 0.000000818 35 1 -0.000000239 0.000001638 -0.000001942 36 1 -0.000000149 0.000001255 -0.000002200 37 1 0.000000014 0.000000566 -0.000003247 38 1 -0.000000294 0.000001255 0.000001494 39 1 -0.000000469 0.000002348 0.000000677 40 1 0.000000232 -0.000001176 -0.000000217 41 1 -0.000000571 0.000002843 0.000000754 42 1 0.000000353 -0.000002394 0.000002936 43 1 0.000000647 -0.000003043 -0.000001808 44 1 -0.000000370 0.000000966 0.000004991 45 1 0.000000462 -0.000002057 -0.000001789 46 1 -0.000000252 0.000001491 -0.000000605 47 1 0.000000263 -0.000001007 -0.000001492 48 1 -0.000000472 0.000002566 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 6.37D-12 DEPred=-2.21D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.02658417D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 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-0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.127713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706897 2.571204 2 9 0 -3.564567 -1.105325 1.741165 3 9 0 -7.000133 -1.093523 -1.430094 4 8 0 -0.861770 0.275499 -1.258424 5 7 0 -2.122313 2.034145 0.721376 6 7 0 1.547176 -1.025368 0.236486 7 7 0 -1.818836 2.733231 -0.392160 8 7 0 -3.501175 3.733164 0.724270 9 7 0 8.640349 0.951385 -1.672341 10 6 0 -1.551567 -0.213996 -0.138216 11 6 0 -0.886394 -1.566800 0.263277 12 6 0 -1.423463 0.801866 1.019798 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802936 -2.518177 -0.931505 15 6 0 0.476649 -1.387756 0.874396 16 6 0 -3.962204 -0.885179 0.468903 17 6 0 -3.505771 -0.253404 -1.770220 18 6 0 2.647602 -0.971227 1.061107 19 6 0 -5.297947 -1.106809 0.179762 20 6 0 -4.837863 -0.462819 -2.111789 21 6 0 -3.127372 2.640793 1.370104 22 6 0 2.399824 -1.308844 2.368514 23 6 0 -5.713303 -0.886414 -1.124692 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675524 3.740233 -0.346788 26 6 0 5.121647 -0.596113 1.253095 27 6 0 4.007556 -0.140661 -0.839288 28 6 0 6.330158 -0.206238 0.701562 29 6 0 5.211358 0.250856 -1.402139 30 6 0 6.381976 0.221124 -0.632902 31 6 0 7.627033 0.623670 -1.206347 32 1 0 -1.531037 -2.011384 1.027982 33 1 0 -0.364675 1.030353 1.166978 34 1 0 -1.837371 0.404573 1.946603 35 1 0 -0.144503 -2.104943 -1.696933 36 1 0 -1.792990 -2.678361 -1.366040 37 1 0 -0.405628 -3.485375 -0.613017 38 1 0 -1.054407 1.230740 -1.320743 39 1 0 -2.797406 0.069870 -2.524662 40 1 0 -5.986398 -1.439300 0.947399 41 1 0 -5.196557 -0.303438 -3.122341 42 1 0 -3.542003 2.262148 2.294085 43 1 0 3.082639 -1.341117 3.205489 44 1 0 -2.695544 4.502749 -1.113333 45 1 0 5.102659 -0.931937 2.284647 46 1 0 3.095850 -0.119988 -1.425708 47 1 0 7.237111 -0.232907 1.296029 48 1 0 5.251805 0.581207 -2.434687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065145 3.602269 6.180959 2.932817 0.000000 6 N 2.560107 5.329200 8.708538 3.119300 4.802175 7 N 5.923232 4.725798 6.524354 2.776120 1.349364 8 N 7.145665 4.944600 6.338840 4.780480 2.188135 9 N 9.346872 12.839083 15.775455 9.535114 11.078679 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662760 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417233 2.905931 14 C 3.915662 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142763 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250721 9.964930 4.387510 5.647988 19 C 6.529320 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133118 4.651437 21 C 5.946696 3.789752 6.065023 4.199611 1.341273 22 C 1.711199 6.000746 10.140758 5.128627 5.859894 23 C 7.488705 3.588611 1.338692 4.990522 4.983256 24 C 3.976587 7.628528 11.122762 5.182874 6.602931 25 C 7.064425 5.350643 6.575788 4.015615 2.087523 26 C 4.701110 8.714805 12.425154 6.547420 7.725020 27 C 4.970870 8.057690 11.064638 4.905018 6.688852 28 C 6.075239 9.989731 13.528780 7.469769 8.744368 29 C 6.288261 9.420003 12.285303 6.074878 7.840419 30 C 6.762083 10.311615 13.470140 7.270907 8.800230 31 C 8.186767 11.701673 14.729317 8.496099 10.037693 32 H 2.769124 2.337695 6.065939 3.302334 4.099990 33 H 3.271442 3.889746 7.435385 2.588337 2.072547 34 H 3.395930 2.303303 6.348266 3.352709 2.058610 35 H 4.378575 4.951424 6.934972 2.524533 5.185750 36 H 4.785607 3.907385 5.443359 3.099039 5.164637 37 H 3.825310 4.602793 7.062299 3.843017 5.932344 38 H 5.198603 4.597106 6.384811 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322139 3.853685 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448800 42 H 5.850970 3.412639 6.090049 4.873474 2.130943 43 H 2.446807 6.810668 11.100100 6.172384 6.682419 44 H 7.999575 6.352468 7.067396 4.610143 3.128699 45 H 4.432395 8.685980 12.661082 7.041709 7.965028 46 H 4.899612 7.440506 10.142813 3.980847 6.039824 47 H 6.775534 10.845991 14.521416 8.507384 9.647205 48 H 7.111894 9.900028 12.406607 6.233205 8.151648 6 7 8 9 10 6 N 0.000000 7 N 5.084516 0.000000 8 N 6.954668 2.253119 0.000000 9 N 7.606856 10.686832 12.684583 0.000000 10 C 3.225048 2.970197 4.486081 10.372405 0.000000 11 C 2.493216 4.448519 5.927834 10.042245 1.560042 12 C 3.574502 2.424895 3.605097 10.418746 1.545763 13 C 4.665273 3.410806 4.381632 11.814035 1.533404 14 C 3.019223 5.375895 7.007236 10.087731 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292825 4.648317 12.914419 2.574927 17 C 5.491363 3.696591 4.702682 12.206118 2.546351 18 C 1.376179 5.981979 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191359 14.210648 3.864400 20 C 6.826389 4.720846 5.237961 13.559325 3.841438 21 C 6.047910 2.196903 1.322916 12.271504 3.592772 22 C 2.313635 6.461949 7.933925 7.770539 4.805817 23 C 7.388280 5.367058 5.445426 14.481186 4.329588 24 C 2.452006 6.698610 8.599593 5.392199 5.541389 25 C 6.393931 1.322884 1.352374 11.729609 4.116152 26 C 3.740935 7.871576 9.663092 4.830547 6.827411 27 C 2.827272 6.511991 8.592571 4.832112 5.603636 28 C 4.874853 8.731713 10.591247 3.508915 7.926341 29 C 4.211897 7.523688 9.620620 3.510231 6.895705 30 C 5.068025 8.580324 10.576059 2.591131 7.960851 31 C 6.462642 9.712754 11.714659 1.162478 9.278431 32 H 3.327775 4.960949 6.080585 10.932832 2.142672 33 H 2.957529 2.728607 4.163990 9.442373 2.158854 34 H 4.052702 3.300425 3.916868 11.098575 2.193349 35 H 2.786642 5.283348 7.156324 9.301363 2.825794 36 H 4.056746 5.498586 6.956648 11.050947 2.763862 37 H 3.253725 6.380987 7.967311 10.130976 3.498647 38 H 3.779315 1.924604 4.053502 9.705151 1.932045 39 H 5.262973 3.549459 4.946774 11.503293 2.706995 40 H 7.578356 6.047562 5.742865 15.050586 4.727331 41 H 7.568411 5.299457 5.827940 13.969146 4.711577 42 H 6.398533 3.226009 2.151714 12.878677 4.001151 43 H 3.357428 7.319006 8.674755 7.741894 5.824657 44 H 7.098081 2.102355 2.148974 11.892314 4.950477 45 H 4.104285 8.276826 9.910797 5.632042 7.117895 46 H 2.445606 5.776091 7.936619 5.652445 4.823376 47 H 5.841745 9.677714 11.461563 3.490393 8.904958 48 H 4.841541 7.667926 9.824892 3.492912 7.224403 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440624 5.902384 4.274315 2.218422 19 C 4.436256 4.400037 2.450182 4.840661 5.823006 20 C 4.740657 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604564 6.108632 5.428066 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524049 24 C 4.936318 5.562507 7.038338 5.324941 3.581464 25 C 5.633628 3.474077 4.211848 6.558672 6.141966 26 C 6.165916 6.696808 8.332072 6.600567 4.727168 27 C 5.215388 5.817262 7.052342 5.366742 4.118163 28 C 7.356755 7.825356 9.435241 7.674177 5.974063 29 C 6.577239 7.084508 8.321769 6.637829 5.503193 30 C 7.538502 7.999598 9.435862 7.695187 6.303438 31 C 8.912709 9.321961 10.734801 9.000617 7.713839 32 H 1.094529 2.815319 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761205 1.090013 2.831088 4.230370 3.117172 35 H 2.163891 4.179224 3.540492 1.090952 2.740789 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407959 2.730383 3.777449 3.744234 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618055 6.463665 41 H 5.624589 5.710976 3.426277 5.385977 7.023882 42 H 5.083039 2.871313 3.912430 6.384233 5.611317 43 H 4.945782 5.447438 7.187881 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352774 6.869948 8.599341 6.909113 4.857628 46 H 4.561162 5.220585 6.206731 4.603920 3.709167 47 H 8.296817 8.726546 10.419207 8.650244 6.871339 48 H 7.040627 7.519399 8.571978 6.966033 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733843 4.287330 6.818540 4.491417 4.968075 22 C 6.653075 7.288287 1.372841 8.005444 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910819 7.791059 1.469612 9.261218 9.159366 25 C 4.869839 4.320255 7.246771 5.536079 5.045452 26 C 9.122218 9.148236 2.509675 10.487172 10.513423 27 C 8.110656 7.571620 2.480084 9.410860 8.942287 28 C 10.317355 10.141865 3.778320 11.674593 11.519787 29 C 9.431098 8.739457 3.759510 10.714064 10.099495 30 C 10.461355 9.964247 4.270471 11.783227 11.337535 31 C 11.806502 11.181526 5.699103 13.113769 12.544876 32 H 2.737057 3.849676 4.306280 3.965772 4.815737 33 H 4.135068 4.487945 3.618196 5.466190 5.743631 34 H 2.891707 4.126895 4.774088 4.169123 5.121120 35 H 4.555602 3.838188 4.085089 5.574607 4.989620 36 H 3.359763 2.996231 5.340806 4.140532 3.838753 37 H 4.536607 4.625542 4.294862 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662448 4.779947 7.091274 4.347824 5.340077 43 H 7.571433 8.327541 2.219110 8.913144 9.580147 44 H 5.756532 4.869184 7.952472 6.317573 5.499392 45 H 9.245045 9.539781 2.743337 10.612904 10.879463 46 H 7.347870 6.611950 2.666417 8.602742 7.970699 47 H 11.248744 11.171921 4.654449 12.614968 12.548749 48 H 9.771339 8.822314 4.627364 10.999181 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035101 8.843290 0.000000 24 C 7.812741 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589195 7.941007 0.000000 26 C 8.862141 3.026626 11.096589 1.402549 9.064181 27 C 7.970263 3.773519 9.753600 1.402124 7.743865 28 C 9.899364 4.409308 12.200115 2.423994 9.888173 29 C 9.106676 4.955322 10.987201 2.424555 8.688637 30 C 10.014715 5.216017 12.155834 2.801070 9.721332 31 C 11.241178 6.621023 13.425780 4.229721 10.797892 32 H 4.930323 4.212156 4.836416 5.685530 6.023367 33 H 3.204258 3.815492 6.126466 4.642691 3.869749 34 H 2.645209 4.589949 5.111003 6.037934 4.133856 35 H 6.389541 4.861608 5.729207 4.885451 6.511147 36 H 6.128659 5.779460 4.317196 6.388263 6.558665 37 H 6.990750 4.636525 5.931933 5.352006 7.578437 38 H 3.677783 5.656131 5.121141 5.612105 3.142318 39 H 4.678432 7.270160 3.372959 7.412482 4.269608 40 H 4.999987 8.506780 2.161903 9.977065 6.282067 41 H 5.756048 9.426841 2.144175 9.832053 5.514578 42 H 1.081217 6.932736 5.129915 8.201134 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461396 44 H 3.133818 8.477066 6.176575 8.506090 1.081399 45 H 9.018547 2.730277 11.340666 2.164136 9.447420 46 H 7.359821 4.036576 8.847553 2.145799 7.026672 47 H 10.755749 5.070228 13.190913 3.407444 10.804861 48 H 9.430213 5.897188 11.140179 3.408207 8.785289 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136963 8.072391 7.515525 8.387992 33 H 5.722982 4.951038 6.823969 6.188710 7.029347 34 H 7.064719 6.497818 8.284428 7.805273 8.616564 35 H 6.221862 4.672639 7.160943 5.858494 7.009828 36 H 7.681655 6.353245 8.739102 7.592267 8.704860 37 H 6.510067 5.542066 7.606028 6.792103 7.733699 38 H 6.935826 5.266499 7.790150 6.342446 7.536063 39 H 8.799226 7.013724 9.684895 8.089074 9.373511 40 H 11.144195 10.235128 12.380567 11.565756 12.578992 41 H 11.211397 9.484436 12.144828 10.563666 11.854742 42 H 9.182164 8.519822 10.299933 9.712297 10.546013 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628439 8.158916 10.340778 8.982266 10.048109 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346583 3.260658 0.000000 34 H 9.978178 2.602797 1.779958 0.000000 35 H 8.251228 3.058822 4.252123 4.736964 0.000000 36 H 9.983273 2.498964 4.712837 4.525489 1.776459 37 H 9.042119 2.476302 4.854056 4.871676 1.774444 38 H 8.703391 4.031756 2.589333 3.459932 3.477963 39 H 10.522052 4.307736 4.524259 4.585401 3.528859 40 H 13.936282 4.492663 6.144199 4.648946 6.446962 41 H 12.999039 5.794679 6.597298 6.122058 5.549816 42 H 11.818840 4.889794 3.589304 2.545015 6.822223 43 H 6.631455 5.145561 4.654392 5.370170 5.918752 44 H 11.027760 6.955231 4.763434 5.186011 7.107038 45 H 4.580329 6.837422 5.915362 7.075631 6.690414 46 H 4.597038 5.568308 4.474431 5.998692 3.809658 47 H 2.673509 8.950712 7.707115 9.120080 8.182333 48 H 2.674384 8.044784 6.687194 8.335665 6.072876 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978521 4.812850 0.000000 39 H 3.147068 4.691989 2.415592 0.000000 40 H 4.946913 6.145431 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392511 7.163945 4.507651 5.346104 4.635661 43 H 6.816073 5.598824 6.649539 8.330693 9.346446 44 H 7.242017 8.324911 3.666387 4.653239 7.098189 45 H 7.995467 6.727386 7.455567 9.302908 11.180914 46 H 5.518114 4.924087 4.365790 5.997851 9.479422 47 H 9.726746 8.522585 8.816974 10.741550 13.283001 48 H 7.835555 7.201535 6.436697 8.065938 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217511 0.000000 43 H 10.472024 7.596055 0.000000 44 H 5.778460 4.165007 9.283878 0.000000 45 H 11.649222 9.215881 2.257401 10.094258 0.000000 46 H 8.466182 7.973238 4.789500 7.416705 4.295727 47 H 13.195570 11.109038 4.704658 11.264506 2.453954 48 H 10.508269 10.125112 6.341309 8.960179 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470470825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3528 230. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000490 -0.000002524 -0.000001714 2 9 0.000000381 -0.000001842 -0.000000397 3 9 -0.000000187 0.000001120 0.000000345 4 8 -0.000000199 0.000001165 0.000000479 5 7 0.000000028 -0.000000873 0.000002432 6 7 0.000000235 -0.000000139 -0.000001191 7 7 -0.000000056 0.000000331 0.000003057 8 7 0.000000023 -0.000000803 0.000004438 9 7 -0.000000309 0.000001971 -0.000000604 10 6 0.000000040 0.000000098 0.000000115 11 6 0.000000061 -0.000000325 -0.000001258 12 6 0.000000146 -0.000001035 0.000001170 13 6 -0.000000091 0.000000331 0.000000196 14 6 -0.000000059 0.000000823 -0.000002267 15 6 0.000000224 -0.000000871 -0.000001316 16 6 0.000000048 -0.000000682 0.000000074 17 6 -0.000000345 0.000001576 0.000000453 18 6 0.000000092 -0.000000981 -0.000001477 19 6 0.000000200 -0.000000387 0.000000090 20 6 -0.000000382 0.000001862 0.000000552 21 6 0.000000138 -0.000001420 0.000003270 22 6 0.000000576 -0.000002226 -0.000001650 23 6 -0.000000255 0.000000878 0.000000150 24 6 0.000000134 -0.000000341 -0.000001183 25 6 -0.000000319 0.000000120 0.000004302 26 6 0.000000206 -0.000001088 -0.000001439 27 6 -0.000000176 0.000000956 -0.000000786 28 6 0.000000164 -0.000000523 -0.000001132 29 6 -0.000000410 0.000001565 -0.000000704 30 6 -0.000000165 0.000000845 -0.000000894 31 6 -0.000000165 0.000001467 -0.000000774 32 1 0.000000240 -0.000001063 -0.000001593 33 1 0.000000183 -0.000001190 0.000001168 34 1 0.000000337 -0.000002015 0.000000820 35 1 -0.000000233 0.000001649 -0.000001944 36 1 -0.000000151 0.000001264 -0.000002195 37 1 0.000000003 0.000000576 -0.000003233 38 1 -0.000000309 0.000001234 0.000001494 39 1 -0.000000461 0.000002338 0.000000691 40 1 0.000000205 -0.000001177 -0.000000216 41 1 -0.000000575 0.000002836 0.000000758 42 1 0.000000341 -0.000002405 0.000002965 43 1 0.000000645 -0.000003049 -0.000001803 44 1 -0.000000358 0.000000943 0.000004999 45 1 0.000000475 -0.000002072 -0.000001820 46 1 -0.000000233 0.000001510 -0.000000586 47 1 0.000000285 -0.000001020 -0.000001508 48 1 -0.000000461 0.000002593 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001363 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 0.000000034 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -6.82D-12 DEPred=-1.13D-12 R= 6.05D+00 Trust test= 6.05D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.49681400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73583 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10581 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00001 -0.00001 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00001 -0.00001 -0.72512 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10357 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98875 0.00000 0.00000 0.00001 0.00001 -0.98874 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0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.559269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706939 2.571202 2 9 0 -3.564558 -1.105289 1.741182 3 9 0 -7.000147 -1.093518 -1.430052 4 8 0 -0.861770 0.275459 -1.258451 5 7 0 -2.122282 2.034148 0.721335 6 7 0 1.547167 -1.025373 0.236491 7 7 0 -1.818812 2.733212 -0.392217 8 7 0 -3.501115 3.733191 0.724227 9 7 0 8.640321 0.951475 -1.672303 10 6 0 -1.551564 -0.214011 -0.138230 11 6 0 -0.886402 -1.566815 0.263282 12 6 0 -1.423443 0.801866 1.019769 13 6 0 -3.028294 -0.454905 -0.473744 14 6 0 -0.802949 -2.518210 -0.931486 15 6 0 0.476642 -1.387774 0.874400 16 6 0 -3.962203 -0.885163 0.468918 17 6 0 -3.505780 -0.253434 -1.770220 18 6 0 2.647595 -0.971244 1.061110 19 6 0 -5.297949 -1.106787 0.179791 20 6 0 -4.837877 -0.462845 -2.111776 21 6 0 -3.127317 2.640824 1.370072 22 6 0 2.399822 -1.308881 2.368512 23 6 0 -5.713314 -0.886413 -1.124665 24 6 0 3.942185 -0.567591 0.494665 25 6 0 -2.675484 3.740227 -0.346847 26 6 0 5.121652 -0.596205 1.253074 27 6 0 4.007525 -0.140548 -0.839246 28 6 0 6.330160 -0.206307 0.701549 29 6 0 5.211322 0.250993 -1.402090 30 6 0 6.381957 0.221170 -0.632880 31 6 0 7.627008 0.623740 -1.206317 32 1 0 -1.531050 -2.011382 1.027993 33 1 0 -0.364651 1.030343 1.166940 34 1 0 -1.837350 0.404589 1.946581 35 1 0 -0.144505 -2.104996 -1.696916 36 1 0 -1.793003 -2.678385 -1.366026 37 1 0 -0.405659 -3.485409 -0.612981 38 1 0 -1.054405 1.230700 -1.320786 39 1 0 -2.797418 0.069819 -2.524672 40 1 0 -5.986399 -1.439258 0.947438 41 1 0 -5.196577 -0.303480 -3.122328 42 1 0 -3.541938 2.262202 2.294067 43 1 0 3.082640 -1.341158 3.205486 44 1 0 -2.695504 4.502729 -1.113406 45 1 0 5.102680 -0.932125 2.284594 46 1 0 3.095806 -0.119807 -1.425643 47 1 0 7.237126 -0.233049 1.295992 48 1 0 5.251753 0.581431 -2.434610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602973 4.267239 6.291519 0.000000 5 N 5.065174 3.602265 6.180965 2.932819 0.000000 6 N 2.560107 5.329185 8.708535 3.119294 4.802145 7 N 5.923266 4.725792 6.524353 2.776119 1.349364 8 N 7.145692 4.944604 6.338869 4.780488 2.188135 9 N 9.346870 12.839052 15.775453 9.535094 11.078597 10 C 3.854561 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662788 2.956696 6.379164 2.404760 1.447742 13 C 5.009924 2.369911 4.134969 2.417234 2.905934 14 C 3.915646 4.094628 6.378368 2.813353 5.019603 15 C 1.747745 4.142754 7.829397 3.017738 4.299695 16 C 5.223073 1.351011 3.588677 3.734104 3.459971 17 C 6.249390 3.613731 3.609994 2.744526 3.654441 18 C 2.535796 6.250705 9.964926 4.387513 5.647968 19 C 6.529316 2.332935 2.342915 4.864034 4.499290 20 C 7.394563 4.108449 2.353276 4.133120 4.651446 21 C 5.946721 3.789759 6.065049 4.199618 1.341273 22 C 1.711199 6.000736 10.140754 5.128643 5.859903 23 C 7.488703 3.588611 1.338691 4.990523 4.983262 24 C 3.976586 7.628507 11.122759 5.182870 6.602892 25 C 7.064457 5.350640 6.575799 4.015619 2.087523 26 C 4.701109 8.714796 12.425156 6.547435 7.725029 27 C 4.970869 8.057653 11.064630 4.904980 6.688740 28 C 6.075238 9.989717 13.528782 7.469776 8.744358 29 C 6.288259 9.419965 12.285295 6.074840 7.840301 30 C 6.762081 10.311587 13.470137 7.270892 8.800162 31 C 8.186764 11.701643 14.729315 8.496080 10.037617 32 H 2.769122 2.337691 6.065928 3.302333 4.099989 33 H 3.271476 3.889741 7.435386 2.588339 2.072548 34 H 3.395953 2.303296 6.348264 3.352709 2.058610 35 H 4.378557 4.951433 6.934993 2.524536 5.185754 36 H 4.785596 3.907400 5.443367 3.099026 5.164636 37 H 3.825284 4.602792 7.062296 3.843019 5.932343 38 H 5.198633 4.597104 6.384808 0.976462 2.440522 39 H 6.457125 4.490757 4.496052 2.322140 3.853694 40 H 6.932516 2.570385 2.607620 5.836782 5.200680 41 H 8.350055 5.192312 2.596309 4.753920 5.448811 42 H 5.850988 3.412652 6.090085 4.873483 2.130943 43 H 2.446808 6.810658 11.100096 6.172403 6.682432 44 H 7.999607 6.352464 7.067404 4.610145 3.128698 45 H 4.432394 8.685983 12.661084 7.041739 7.965088 46 H 4.899609 7.440457 10.142800 3.980778 6.039658 47 H 6.775535 10.845985 14.521421 8.507401 9.647223 48 H 7.111892 9.899981 12.406597 6.233149 8.151488 6 7 8 9 10 6 N 0.000000 7 N 5.084491 0.000000 8 N 6.954636 2.253120 0.000000 9 N 7.606857 10.686753 12.684470 0.000000 10 C 3.225036 2.970194 4.486088 10.372380 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574472 2.424895 3.605097 10.418685 1.545763 13 C 4.665266 3.410803 4.381648 11.814019 1.533405 14 C 3.019235 5.375892 7.007246 10.087759 2.549316 15 C 1.297799 4.884255 6.486091 8.865858 2.552794 16 C 5.516052 4.292821 4.648331 12.914398 2.574928 17 C 5.491362 3.696593 4.702708 12.206112 2.546352 18 C 1.376179 5.981968 7.749311 6.861572 4.432240 19 C 6.845834 5.213173 5.191379 14.210633 3.864400 20 C 6.826388 4.720848 5.237992 13.559324 3.841439 21 C 6.047877 2.196904 1.322915 12.271401 3.592779 22 C 2.313636 6.461967 7.933929 7.770536 4.805825 23 C 7.388276 5.367057 5.445454 14.481180 4.329588 24 C 2.452006 6.698578 8.599543 5.392198 5.541377 25 C 6.393904 1.322885 1.352374 11.729510 4.116153 26 C 3.740932 7.871597 9.663097 4.830547 6.827416 27 C 2.827276 6.511876 8.592437 4.832112 5.603596 28 C 4.874851 8.731714 10.591228 3.508914 7.926339 29 C 4.211899 7.523566 9.620472 3.510232 6.895666 30 C 5.068025 8.580261 10.575969 2.591131 7.960830 31 C 6.462643 9.712680 11.714555 1.162479 9.278407 32 H 3.327778 4.960945 6.080588 10.932836 2.142671 33 H 2.957491 2.728611 4.163987 9.442301 2.158854 34 H 4.052672 3.300425 3.916868 11.098513 2.193348 35 H 2.786647 5.283350 7.156338 9.301387 2.825799 36 H 4.056752 5.498576 6.956659 11.050971 2.763858 37 H 3.253752 6.380985 7.967318 10.131035 3.498646 38 H 3.779306 1.924604 4.053508 9.705114 1.932045 39 H 5.262973 3.549463 4.946800 11.503292 2.706995 40 H 7.578348 6.047558 5.742882 15.050568 4.727332 41 H 7.568413 5.299461 5.827975 13.969153 4.711578 42 H 6.398497 3.226009 2.151713 12.878569 4.001161 43 H 3.357429 7.319029 8.674761 7.741887 5.824666 44 H 7.098056 2.102354 2.148974 11.892212 4.950476 45 H 4.104277 8.276899 9.910863 5.632042 7.117916 46 H 2.445613 5.775911 7.936428 5.652446 4.823313 47 H 5.841743 9.677746 11.461578 3.490391 8.904966 48 H 4.841546 7.667752 9.824690 3.492912 7.224349 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822153 4.485574 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440605 5.902381 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840668 5.823001 20 C 4.740655 4.802544 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604581 6.108641 5.428059 22 C 3.911239 4.570746 6.186449 4.755020 2.436641 23 C 5.068375 5.084474 2.796288 5.178007 6.524046 24 C 4.936318 5.562474 7.038331 5.324953 3.581464 25 C 5.633628 3.474076 4.211853 6.558675 6.141965 26 C 6.165913 6.696813 8.332076 6.600554 4.727165 27 C 5.215392 5.817172 7.052316 5.366791 4.118165 28 C 7.356753 7.825345 9.435241 7.674174 5.974061 29 C 6.577243 7.084418 8.321742 6.637877 5.503195 30 C 7.538503 7.999545 9.435848 7.695209 6.303438 31 C 8.912710 9.321902 10.734785 9.000643 7.713839 32 H 1.094529 2.815318 2.630509 2.150945 2.107915 33 H 2.798937 1.093116 3.463062 4.145808 2.576945 34 H 2.761200 1.090013 2.831087 4.230367 3.117161 35 H 2.163891 4.179223 3.540507 1.090952 2.740784 36 H 2.170751 4.235651 2.695547 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777447 3.744242 39 H 3.755429 3.871274 2.129541 3.635112 4.939407 40 H 5.147263 5.084136 3.426236 5.618064 6.463659 41 H 5.624587 5.710980 3.426277 5.385980 7.023884 42 H 5.083043 2.871313 3.912452 6.384246 5.611307 43 H 4.945783 5.447448 7.187885 5.796360 3.496764 44 H 6.481318 4.457012 5.009795 7.273819 6.979392 45 H 6.352765 6.869992 8.599355 6.909073 4.857621 46 H 4.561170 5.220453 6.206690 4.604000 3.709172 47 H 8.296814 8.726557 10.419215 8.650227 6.871337 48 H 7.040634 7.519280 8.571941 6.966103 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811439 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733859 4.287354 6.818512 4.491437 4.968103 22 C 6.653071 7.288293 1.372841 8.005437 8.554125 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910807 7.791058 1.469612 9.261207 9.159367 25 C 4.869841 4.320267 7.246755 5.536083 5.045466 26 C 9.122215 9.148245 2.509674 10.487169 10.513430 27 C 8.110629 7.571605 2.480084 9.410839 8.942278 28 C 10.317349 10.141872 3.778319 11.674588 11.519794 29 C 9.431070 8.739442 3.759510 10.714042 10.099487 30 C 10.461337 9.964243 4.270470 11.783213 11.337534 31 C 11.806482 11.181521 5.699102 13.113754 12.544875 32 H 2.737049 3.849667 4.306281 3.965762 4.815726 33 H 4.135067 4.487949 3.618173 5.466189 5.743635 34 H 2.891703 4.126895 4.774065 4.169119 5.121119 35 H 4.555616 3.838206 4.085085 5.574624 4.989640 36 H 3.359775 2.996225 5.340808 4.140545 3.838752 37 H 4.536605 4.625539 4.294876 5.497347 5.570174 38 H 4.016865 2.900670 4.922071 5.071809 4.220003 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662472 4.779975 7.091239 4.347854 5.340111 43 H 7.571429 8.327549 2.219110 8.913138 9.580151 44 H 5.756532 4.869193 7.952459 6.317575 5.499403 45 H 9.245051 9.539797 2.743335 10.612906 10.879474 46 H 7.347831 6.611923 2.666417 8.602713 7.970682 47 H 11.248745 11.171934 4.654449 12.614968 12.548760 48 H 9.771303 8.822290 4.627364 10.999154 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035126 8.843288 0.000000 24 C 7.812691 2.537656 9.795536 0.000000 25 C 2.088218 7.656722 5.589205 7.940968 0.000000 26 C 8.862141 3.026626 11.096591 1.402549 9.064199 27 C 7.970138 3.773515 9.753588 1.402124 7.743738 28 C 9.899341 4.409307 12.200117 2.423994 9.888168 29 C 9.106541 4.955318 10.987189 2.424555 8.688498 30 C 10.014631 5.216014 12.155828 2.801069 9.721255 31 C 11.241083 6.621020 13.425774 4.229720 10.797802 32 H 4.930326 4.212156 4.836406 5.685532 6.023365 33 H 3.204253 3.815503 6.126467 4.642649 3.869750 34 H 2.645208 4.589949 5.111001 6.037898 4.133855 35 H 6.389553 4.861595 5.729227 4.885456 6.511157 36 H 6.128672 5.779455 4.317204 6.388271 6.558664 37 H 6.990755 4.636518 5.931930 5.352036 7.578439 38 H 3.677790 5.656154 5.121139 5.612096 3.142321 39 H 4.678455 7.270170 3.372959 7.412485 4.269623 40 H 5.000004 8.506772 2.161903 9.977054 6.282070 41 H 5.756077 9.426847 2.144175 9.832058 5.514596 42 H 1.081217 6.932727 5.129949 8.201078 3.147972 43 H 7.601874 1.080651 9.814570 2.947164 8.461414 44 H 3.133818 8.477082 6.176581 8.506055 1.081398 45 H 9.018601 2.730279 11.340672 2.164135 9.447496 46 H 7.359645 4.036571 8.847534 2.145799 7.026481 47 H 10.755757 5.070229 13.190919 3.407444 10.804891 48 H 9.430034 5.897184 11.140162 3.408207 8.785091 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136970 8.072390 7.515532 8.387995 33 H 5.722988 4.950928 6.823956 6.188601 7.029283 34 H 7.064718 6.497735 8.284413 7.805188 8.616510 35 H 6.221841 4.672687 7.160931 5.858540 7.009845 36 H 7.681641 6.353285 8.739096 7.592307 8.704877 37 H 6.510056 5.542154 7.606034 6.792191 7.733747 38 H 6.935850 5.266434 7.790161 6.342379 7.536036 39 H 8.799240 7.013712 9.684907 8.089063 9.373511 40 H 11.144189 10.235106 12.380559 11.565734 12.578977 41 H 11.211408 9.484434 12.144839 10.563665 11.854748 42 H 9.182154 8.519698 10.299901 9.712163 10.545924 43 H 2.919664 4.319344 4.254877 5.319397 5.297114 44 H 9.628463 8.158786 10.340778 8.982122 10.048032 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346514 3.260657 0.000000 34 H 9.978119 2.602795 1.779958 0.000000 35 H 8.251249 3.058822 4.252115 4.736961 0.000000 36 H 9.983294 2.498967 4.712830 4.525490 1.776459 37 H 9.042173 2.476298 4.854051 4.871671 1.774445 38 H 8.703358 4.031755 2.589340 3.459934 3.477967 39 H 10.522051 4.307728 4.524264 4.585401 3.528873 40 H 13.936265 4.492656 6.144198 4.648943 6.446979 41 H 12.999045 5.794668 6.597303 6.122059 5.549836 42 H 11.818740 4.889800 3.589296 2.545014 6.822236 43 H 6.631449 5.145562 4.654407 5.370174 5.918737 44 H 11.027668 6.955228 4.763436 5.186010 7.107046 45 H 4.580329 6.837412 5.915415 7.075667 6.690366 46 H 4.597039 5.568319 4.474270 5.998575 3.809748 47 H 2.673508 8.950709 7.707128 9.120085 8.182308 48 H 2.674384 8.044795 6.687053 8.335556 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978507 4.812851 0.000000 39 H 3.147052 4.691985 2.415591 0.000000 40 H 4.946930 6.145429 6.049635 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500502 4.298465 42 H 6.392531 7.163952 4.507658 5.346130 4.635689 43 H 6.816068 5.598815 6.649566 8.330705 9.346436 44 H 7.242011 8.324912 3.666387 4.653251 7.098188 45 H 7.995429 6.727332 7.455620 9.302928 11.180914 46 H 5.518181 4.924220 4.365674 5.997825 9.479394 47 H 9.726728 8.522569 8.817004 10.741567 13.282998 48 H 7.835615 7.201655 6.436597 8.065917 11.908716 41 42 43 44 45 41 H 0.000000 42 H 6.217547 0.000000 43 H 10.472031 7.596047 0.000000 44 H 5.778476 4.165006 9.283900 0.000000 45 H 11.649235 9.215923 2.257412 10.094341 0.000000 46 H 8.466173 7.973070 4.789491 7.416509 4.295726 47 H 13.195585 11.109035 4.704661 11.264543 2.453957 48 H 10.508265 10.124939 6.341300 8.959970 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477366631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2420 758. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000604 -0.000002538 -0.000001625 2 9 0.000000268 -0.000001892 -0.000000265 3 9 -0.000000415 0.000001095 0.000000232 4 8 -0.000000417 0.000001269 0.000000626 5 7 0.000000290 -0.000000681 0.000002669 6 7 -0.000000162 -0.000000334 -0.000000946 7 7 -0.000000821 0.000000216 0.000003188 8 7 -0.000000036 -0.000001010 0.000004058 9 7 -0.000000551 0.000001863 -0.000000534 10 6 -0.000000135 -0.000000037 0.000000312 11 6 0.000000239 -0.000000256 -0.000001420 12 6 0.000000174 -0.000001169 0.000000980 13 6 0.000000010 0.000000326 0.000000269 14 6 -0.000000128 0.000001019 -0.000002100 15 6 0.000000355 -0.000000780 -0.000001658 16 6 0.000000433 -0.000000523 -0.000000056 17 6 -0.000000306 0.000001616 0.000000468 18 6 0.000000522 -0.000000887 -0.000001299 19 6 -0.000000375 -0.000000423 -0.000000352 20 6 -0.000000354 0.000001875 0.000000458 21 6 0.000000213 -0.000001689 0.000003208 22 6 0.000000357 -0.000002250 -0.000001795 23 6 0.000000148 0.000000845 0.000000674 24 6 0.000000009 -0.000000429 -0.000001265 25 6 0.000000246 0.000000619 0.000004141 26 6 0.000000209 -0.000000963 -0.000001641 27 6 -0.000000088 0.000000899 -0.000000566 28 6 0.000000015 -0.000000408 -0.000001583 29 6 -0.000000135 0.000001532 -0.000000549 30 6 -0.000000205 0.000000786 -0.000000797 31 6 -0.000000008 0.000001567 -0.000000791 32 1 0.000000327 -0.000001196 -0.000001570 33 1 0.000000208 -0.000001139 0.000001142 34 1 0.000000365 -0.000001987 0.000000897 35 1 -0.000000243 0.000001608 -0.000001966 36 1 -0.000000200 0.000001198 -0.000002246 37 1 0.000000081 0.000000517 -0.000003315 38 1 -0.000000232 0.000001161 0.000001533 39 1 -0.000000498 0.000002374 0.000000627 40 1 0.000000321 -0.000001168 -0.000000151 41 1 -0.000000529 0.000002850 0.000000794 42 1 0.000000322 -0.000002433 0.000003061 43 1 0.000000647 -0.000003027 -0.000001769 44 1 -0.000000464 0.000001038 0.000005031 45 1 0.000000474 -0.000002084 -0.000001662 46 1 -0.000000291 0.000001503 -0.000000676 47 1 0.000000229 -0.000001024 -0.000001465 48 1 -0.000000472 0.000002554 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005031 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000084 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.27D-11 DEPred=-2.56D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.77899034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54488 0.45512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73583 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.793309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706915 2.571205 2 9 0 -3.564564 -1.105308 1.741174 3 9 0 -7.000139 -1.093520 -1.430074 4 8 0 -0.861770 0.275478 -1.258436 5 7 0 -2.122298 2.034146 0.721354 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818823 2.733221 -0.392189 8 7 0 -3.501148 3.733176 0.724243 9 7 0 8.640335 0.951429 -1.672324 10 6 0 -1.551566 -0.214004 -0.138221 11 6 0 -0.886397 -1.566807 0.263282 12 6 0 -1.423454 0.801867 1.019785 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802942 -2.518194 -0.931494 15 6 0 0.476646 -1.387764 0.874399 16 6 0 -3.962204 -0.885172 0.468911 17 6 0 -3.505775 -0.253419 -1.770219 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106799 0.179776 20 6 0 -4.837869 -0.462832 -2.111782 21 6 0 -3.127348 2.640808 1.370084 22 6 0 2.399824 -1.308859 2.368514 23 6 0 -5.713308 -0.886414 -1.124679 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675503 3.740229 -0.346821 26 6 0 5.121651 -0.596167 1.253082 27 6 0 4.007539 -0.140598 -0.839265 28 6 0 6.330161 -0.206280 0.701553 29 6 0 5.211339 0.250932 -1.402113 30 6 0 6.381967 0.221147 -0.632891 31 6 0 7.627021 0.623705 -1.206333 32 1 0 -1.531042 -2.011384 1.027990 33 1 0 -0.364664 1.030349 1.166960 34 1 0 -1.837361 0.404582 1.946593 35 1 0 -0.144506 -2.104969 -1.696924 36 1 0 -1.792997 -2.678375 -1.366030 37 1 0 -0.405641 -3.485391 -0.612998 38 1 0 -1.054405 1.230719 -1.320762 39 1 0 -2.797411 0.069845 -2.524666 40 1 0 -5.986399 -1.439279 0.947418 41 1 0 -5.196565 -0.303459 -3.122334 42 1 0 -3.541976 2.262174 2.294071 43 1 0 3.082640 -1.341132 3.205489 44 1 0 -2.695523 4.502738 -1.113373 45 1 0 5.102673 -0.932046 2.284615 46 1 0 3.095825 -0.119885 -1.425671 47 1 0 7.237121 -0.232992 1.296005 48 1 0 5.251776 0.581332 -2.434645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065159 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119296 4.802161 7 N 5.923248 4.725797 6.524354 2.776119 1.349364 8 N 7.145679 4.944602 6.338850 4.780482 2.188135 9 N 9.346871 12.839069 15.775454 9.535104 11.078639 10 C 3.854551 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361549 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647979 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651440 21 C 5.946709 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128634 5.859898 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122761 5.182871 6.602913 25 C 7.064440 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547428 7.725029 27 C 4.970869 8.057672 11.064633 4.904997 6.688793 28 C 6.075239 9.989727 13.528781 7.469773 8.744367 29 C 6.288260 9.419985 12.285298 6.074858 7.840357 30 C 6.762081 10.311603 13.470138 7.270899 8.800197 31 C 8.186765 11.701660 14.729315 8.496090 10.037656 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271458 3.889745 7.435385 2.588338 2.072547 34 H 3.395942 2.303301 6.348265 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524533 5.185750 36 H 4.785602 3.907392 5.443363 3.099033 5.164636 37 H 3.825298 4.602795 7.062299 3.843017 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412644 6.090061 4.873477 2.130944 43 H 2.446807 6.810664 11.100099 6.172392 6.682425 44 H 7.999590 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041726 7.965066 46 H 4.899610 7.440481 10.142805 3.980809 6.039734 47 H 6.775534 10.845991 14.521419 8.507394 9.647221 48 H 7.111893 9.900004 12.406600 6.233174 8.151563 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686792 12.684528 0.000000 10 C 3.225042 2.970196 4.486083 10.372393 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605098 10.418717 1.545763 13 C 4.665270 3.410805 4.381638 11.814027 1.533405 14 C 3.019228 5.375893 7.007239 10.087745 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648322 12.914409 2.574927 17 C 5.491362 3.696592 4.702691 12.206114 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432243 19 C 6.845839 5.213176 5.191367 14.210641 3.864400 20 C 6.826388 4.720847 5.237972 13.559323 3.841439 21 C 6.047895 2.196903 1.322916 12.271455 3.592774 22 C 2.313636 6.461957 7.933928 7.770537 4.805820 23 C 7.388278 5.367058 5.445436 14.481182 4.329588 24 C 2.452006 6.698594 8.599570 5.392198 5.541383 25 C 6.393918 1.322884 1.352374 11.729559 4.116153 26 C 3.740933 7.871590 9.663102 4.830547 6.827415 27 C 2.827274 6.511929 8.592500 4.832112 5.603615 28 C 4.874851 8.731717 10.591244 3.508915 7.926341 29 C 4.211898 7.523622 9.620543 3.510231 6.895685 30 C 5.068025 8.580292 10.576016 2.591131 7.960841 31 C 6.462643 9.712717 11.714609 1.162478 9.278419 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957512 2.728608 4.163989 9.442339 2.158854 34 H 4.052689 3.300425 3.916868 11.098546 2.193348 35 H 2.786645 5.283347 7.156328 9.301376 2.825795 36 H 4.056749 5.498582 6.956652 11.050959 2.763861 37 H 3.253737 6.380986 7.967313 10.131003 3.498647 38 H 3.779309 1.924603 4.053503 9.705131 1.932045 39 H 5.262972 3.549460 4.946782 11.503291 2.706995 40 H 7.578353 6.047561 5.742871 15.050578 4.727331 41 H 7.568411 5.299459 5.827951 13.969148 4.711577 42 H 6.398518 3.226009 2.151714 12.878627 4.001155 43 H 3.357428 7.319015 8.674759 7.741890 5.824661 44 H 7.098069 2.102355 2.148974 11.892262 4.950477 45 H 4.104280 8.276870 9.910841 5.632042 7.117907 46 H 2.445611 5.775991 7.936514 5.652445 4.823342 47 H 5.841743 9.677735 11.461580 3.490392 8.904964 48 H 4.841544 7.667831 9.824784 3.492912 7.224374 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913290 18 C 3.671561 4.440616 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840665 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562492 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696815 8.332075 6.600558 4.727166 27 C 5.215390 5.817215 7.052328 5.366769 4.118164 28 C 7.356753 7.825354 9.435242 7.674174 5.974061 29 C 6.577241 7.084461 8.321755 6.637855 5.503194 30 C 7.538503 7.999573 9.435855 7.695198 6.303438 31 C 8.912710 9.321933 10.734793 9.000630 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447442 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869976 8.599349 6.909089 4.857624 46 H 4.561167 5.220514 6.206708 4.603965 3.709170 47 H 8.296815 8.726557 10.419212 8.650233 6.871337 48 H 7.040631 7.519336 8.571958 6.966071 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818528 4.491424 4.968084 22 C 6.653074 7.288289 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320260 7.246763 5.536082 5.045458 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110642 7.571611 2.480084 9.410849 8.942281 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431084 8.739448 3.759510 10.714053 10.099489 30 C 10.461347 9.964244 4.270470 11.783220 11.337533 31 C 11.806493 11.181522 5.699102 13.113762 12.544875 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618186 5.466190 5.743632 34 H 2.891706 4.126895 4.774078 4.169121 5.121119 35 H 4.555608 3.838195 4.085088 5.574613 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536607 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662456 4.779956 7.091260 4.347834 5.340088 43 H 7.571432 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245051 9.539789 2.743336 10.612907 10.879469 46 H 7.347849 6.611934 2.666417 8.602726 7.970688 47 H 11.248747 11.171928 4.654449 12.614970 12.548755 48 H 9.771320 8.822300 4.627364 10.999167 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812719 2.537657 9.795538 0.000000 25 C 2.088218 7.656715 5.589199 7.940988 0.000000 26 C 8.862149 3.026626 11.096591 1.402549 9.064195 27 C 7.970198 3.773517 9.753593 1.402124 7.743796 28 C 9.899359 4.409307 12.200116 2.423994 9.888175 29 C 9.106607 4.955320 10.987194 2.424555 8.688563 30 C 10.014676 5.216015 12.155830 2.801069 9.721293 31 C 11.241133 6.621021 13.425777 4.229721 10.797846 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815497 6.126466 4.642671 3.869750 34 H 2.645209 4.589950 5.111002 6.037918 4.133856 35 H 6.389545 4.861603 5.729215 4.885454 6.511150 36 H 6.128664 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636522 5.931933 5.352019 7.578437 38 H 3.677784 5.656139 5.121141 5.612099 3.142318 39 H 4.678439 7.270164 3.372959 7.412482 4.269613 40 H 4.999993 8.506777 2.161903 9.977060 6.282069 41 H 5.756057 9.426843 2.144175 9.832054 5.514585 42 H 1.081217 6.932735 5.129926 8.201111 3.147972 43 H 7.601875 1.080651 9.814572 2.947165 8.461403 44 H 3.133818 8.477072 6.176578 8.506072 1.081398 45 H 9.018585 2.730278 11.340670 2.164135 9.447467 46 H 7.359725 4.036573 8.847542 2.145799 7.026566 47 H 10.755763 5.070228 13.190917 3.407444 10.804883 48 H 9.430118 5.897185 11.140169 3.408207 8.785181 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722991 4.950981 6.823967 6.188654 7.029317 34 H 7.064723 6.497775 8.284425 7.805230 8.616539 35 H 6.221851 4.672667 7.160936 5.858520 7.009838 36 H 7.681646 6.353268 8.739098 7.592289 8.704869 37 H 6.510056 5.542112 7.606026 6.792148 7.733721 38 H 6.935838 5.266462 7.790156 6.342408 7.536048 39 H 8.799232 7.013716 9.684900 8.089066 9.373509 40 H 11.144194 10.235117 12.380565 11.565745 12.578985 41 H 11.211402 9.484433 12.144833 10.563663 11.854743 42 H 9.182168 8.519759 10.299926 9.712229 10.545973 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628455 8.158844 10.340782 8.982187 10.048069 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346550 3.260658 0.000000 34 H 9.978150 2.602798 1.779958 0.000000 35 H 8.251240 3.058822 4.252120 4.736963 0.000000 36 H 9.983284 2.498965 4.712834 4.525490 1.776459 37 H 9.042144 2.476301 4.854054 4.871675 1.774444 38 H 8.703373 4.031755 2.589335 3.459932 3.477963 39 H 10.522050 4.307733 4.524261 4.585401 3.528863 40 H 13.936275 4.492661 6.144198 4.648945 6.446969 41 H 12.999040 5.794675 6.597300 6.122058 5.549823 42 H 11.818795 4.889797 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654398 5.370172 5.918747 44 H 11.027712 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837415 5.915396 7.075656 6.690387 46 H 4.597039 5.568315 4.474345 5.998630 3.809709 47 H 2.673509 8.950710 7.707128 9.120088 8.182319 48 H 2.674384 8.044790 6.687120 8.335608 6.072916 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946921 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346112 4.635670 43 H 6.816071 5.598820 6.649549 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995444 6.727351 7.455595 9.302918 11.180917 46 H 5.518153 4.924159 4.365724 5.997835 9.479407 47 H 9.726734 8.522571 8.816991 10.741558 13.283002 48 H 7.835589 7.201598 6.436642 8.065924 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778467 4.165007 9.283886 0.000000 45 H 11.649229 9.215915 2.257408 10.094308 0.000000 46 H 8.466174 7.973149 4.789495 7.416595 4.295727 47 H 13.195577 11.109048 4.704659 11.264531 2.453956 48 H 10.508264 10.125022 6.341304 8.960064 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474263684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2267 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2571 201. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000650 -0.000002468 -0.000001819 2 9 0.000000346 -0.000001841 -0.000000434 3 9 -0.000000299 0.000001106 0.000000296 4 8 -0.000000258 0.000001217 0.000000541 5 7 0.000000002 -0.000000796 0.000002538 6 7 -0.000000090 -0.000000212 -0.000001316 7 7 -0.000000138 0.000000246 0.000003098 8 7 0.000000045 -0.000000913 0.000004439 9 7 -0.000000421 0.000001933 -0.000000558 10 6 -0.000000089 0.000000036 0.000000133 11 6 0.000000147 -0.000000321 -0.000001248 12 6 0.000000150 -0.000001100 0.000001135 13 6 -0.000000159 0.000000298 0.000000278 14 6 -0.000000101 0.000000872 -0.000002202 15 6 0.000000098 -0.000000884 -0.000001330 16 6 0.000000240 -0.000000601 -0.000000062 17 6 -0.000000242 0.000001571 0.000000586 18 6 0.000000370 -0.000000951 -0.000001149 19 6 0.000000121 -0.000000392 0.000000017 20 6 -0.000000340 0.000001886 0.000000472 21 6 0.000000162 -0.000001449 0.000003230 22 6 0.000000411 -0.000002306 -0.000001586 23 6 -0.000000175 0.000000849 0.000000358 24 6 0.000000131 -0.000000357 -0.000001217 25 6 -0.000000274 0.000000269 0.000004235 26 6 0.000000344 -0.000001058 -0.000001426 27 6 -0.000000138 0.000000984 -0.000000863 28 6 0.000000131 -0.000000477 -0.000001316 29 6 -0.000000257 0.000001580 -0.000000663 30 6 -0.000000204 0.000000805 -0.000000819 31 6 -0.000000079 0.000001506 -0.000000807 32 1 0.000000286 -0.000001076 -0.000001627 33 1 0.000000183 -0.000001166 0.000001159 34 1 0.000000358 -0.000001977 0.000000815 35 1 -0.000000229 0.000001635 -0.000001965 36 1 -0.000000142 0.000001245 -0.000002207 37 1 0.000000025 0.000000563 -0.000003264 38 1 -0.000000283 0.000001222 0.000001468 39 1 -0.000000486 0.000002346 0.000000662 40 1 0.000000223 -0.000001171 -0.000000210 41 1 -0.000000582 0.000002841 0.000000743 42 1 0.000000371 -0.000002397 0.000002934 43 1 0.000000648 -0.000003044 -0.000001820 44 1 -0.000000375 0.000000967 0.000004999 45 1 0.000000455 -0.000002078 -0.000001785 46 1 -0.000000306 0.000001503 -0.000000622 47 1 0.000000245 -0.000001024 -0.000001506 48 1 -0.000000476 0.000002578 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001364 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 0.000000035 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -7.28D-11 DEPred=-1.79D-11 R= 4.06D+00 Trust test= 4.06D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.67860949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.273455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706950 2.571202 2 9 0 -3.564557 -1.105281 1.741186 3 9 0 -7.000151 -1.093514 -1.430042 4 8 0 -0.861771 0.275448 -1.258457 5 7 0 -2.122274 2.034148 0.721324 6 7 0 1.547164 -1.025376 0.236493 7 7 0 -1.818805 2.733206 -0.392232 8 7 0 -3.501101 3.733196 0.724212 9 7 0 8.640314 0.951499 -1.672295 10 6 0 -1.551564 -0.214016 -0.138232 11 6 0 -0.886403 -1.566819 0.263284 12 6 0 -1.423438 0.801866 1.019762 13 6 0 -3.028295 -0.454907 -0.473743 14 6 0 -0.802953 -2.518218 -0.931482 15 6 0 0.476641 -1.387779 0.874401 16 6 0 -3.962203 -0.885159 0.468923 17 6 0 -3.505782 -0.253441 -1.770219 18 6 0 2.647593 -0.971249 1.061111 19 6 0 -5.297950 -1.106781 0.179799 20 6 0 -4.837880 -0.462850 -2.111771 21 6 0 -3.127306 2.640831 1.370062 22 6 0 2.399822 -1.308891 2.368513 23 6 0 -5.713316 -0.886412 -1.124657 24 6 0 3.942183 -0.567592 0.494667 25 6 0 -2.675473 3.740225 -0.346864 26 6 0 5.121654 -0.596230 1.253068 27 6 0 4.007517 -0.140520 -0.839235 28 6 0 6.330160 -0.206325 0.701545 29 6 0 5.211313 0.251028 -1.402077 30 6 0 6.381952 0.221182 -0.632874 31 6 0 7.627002 0.623759 -1.206310 32 1 0 -1.531052 -2.011384 1.027995 33 1 0 -0.364645 1.030341 1.166930 34 1 0 -1.837343 0.404594 1.946576 35 1 0 -0.144508 -2.105006 -1.696913 36 1 0 -1.793007 -2.678393 -1.366021 37 1 0 -0.405663 -3.485416 -0.612975 38 1 0 -1.054402 1.230690 -1.320794 39 1 0 -2.797420 0.069808 -2.524674 40 1 0 -5.986400 -1.439247 0.947448 41 1 0 -5.196581 -0.303489 -3.122324 42 1 0 -3.541926 2.262214 2.294059 43 1 0 3.082639 -1.341168 3.205486 44 1 0 -2.695493 4.502724 -1.113426 45 1 0 5.102686 -0.932175 2.284580 46 1 0 3.095794 -0.119760 -1.425626 47 1 0 7.237130 -0.233085 1.295982 48 1 0 5.251740 0.581489 -2.434590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602977 4.267239 6.291519 0.000000 5 N 5.065182 3.602265 6.180965 2.932819 0.000000 6 N 2.560107 5.329182 8.708535 3.119293 4.802138 7 N 5.923274 4.725791 6.524353 2.776119 1.349364 8 N 7.145699 4.944605 6.338871 4.780487 2.188135 9 N 9.346869 12.839045 15.775452 9.535089 11.078575 10 C 3.854564 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662794 2.956697 6.379164 2.404759 1.447742 13 C 5.009925 2.369910 4.134969 2.417234 2.905935 14 C 3.915643 4.094632 6.378370 2.813351 5.019603 15 C 1.747745 4.142753 7.829397 3.017740 4.299695 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249391 3.613731 3.609994 2.744525 3.654442 18 C 2.535796 6.250702 9.964926 4.387515 5.647964 19 C 6.529316 2.332935 2.342915 4.864034 4.499290 20 C 7.394563 4.108449 2.353276 4.133119 4.651446 21 C 5.946728 3.789759 6.065051 4.199618 1.341273 22 C 1.711199 6.000734 10.140754 5.128648 5.859905 23 C 7.488702 3.588611 1.338691 4.990522 4.983262 24 C 3.976586 7.628503 11.122759 5.182869 6.602882 25 C 7.064465 5.350640 6.575800 4.015618 2.087523 26 C 4.701109 8.714795 12.425157 6.547439 7.725032 27 C 4.970868 8.057644 11.064628 4.904971 6.688711 28 C 6.075239 9.989715 13.528783 7.469778 8.744355 29 C 6.288259 9.419956 12.285293 6.074831 7.840271 30 C 6.762080 10.311581 13.470136 7.270888 8.800145 31 C 8.186764 11.701637 14.729314 8.496076 10.037597 32 H 2.769121 2.337693 6.065927 3.302333 4.099990 33 H 3.271485 3.889742 7.435386 2.588339 2.072547 34 H 3.395958 2.303296 6.348264 3.352709 2.058610 35 H 4.378555 4.951435 6.934996 2.524534 5.185752 36 H 4.785594 3.907405 5.443371 3.099024 5.164636 37 H 3.825279 4.602796 7.062299 3.843017 5.932343 38 H 5.198639 4.597103 6.384809 0.976462 2.440521 39 H 6.457127 4.490757 4.496052 2.322139 3.853694 40 H 6.932514 2.570384 2.607620 5.836781 5.200680 41 H 8.350056 5.192312 2.596310 4.753919 5.448811 42 H 5.850994 3.412653 6.090087 4.873483 2.130943 43 H 2.446808 6.810656 11.100095 6.172407 6.682435 44 H 7.999616 6.352464 7.067404 4.610144 3.128698 45 H 4.432394 8.685985 12.661086 7.041748 7.965104 46 H 4.899608 7.440445 10.142796 3.980761 6.039615 47 H 6.775535 10.845984 14.521422 8.507406 9.647229 48 H 7.111891 9.899969 12.406594 6.233134 8.151447 6 7 8 9 10 6 N 0.000000 7 N 5.084485 0.000000 8 N 6.954629 2.253119 0.000000 9 N 7.606857 10.686731 12.684441 0.000000 10 C 3.225033 2.970194 4.486088 10.372374 0.000000 11 C 2.493217 4.448516 5.927838 10.042247 1.560042 12 C 3.574465 2.424895 3.605097 10.418669 1.545763 13 C 4.665265 3.410803 4.381649 11.814014 1.533405 14 C 3.019237 5.375891 7.007246 10.087766 2.549316 15 C 1.297799 4.884256 6.486091 8.865858 2.552794 16 C 5.516050 4.292821 4.648332 12.914393 2.574928 17 C 5.491361 3.696593 4.702710 12.206110 2.546351 18 C 1.376179 5.981965 7.749306 6.861572 4.432239 19 C 6.845833 5.213173 5.191380 14.210629 3.864400 20 C 6.826388 4.720848 5.237994 13.559323 3.841439 21 C 6.047869 2.196904 1.322915 12.271375 3.592779 22 C 2.313636 6.461971 7.933930 7.770536 4.805826 23 C 7.388276 5.367057 5.445455 14.481178 4.329588 24 C 2.452006 6.698570 8.599532 5.392198 5.541374 25 C 6.393897 1.322885 1.352374 11.729484 4.116153 26 C 3.740931 7.871603 9.663101 4.830547 6.827418 27 C 2.827277 6.511846 8.592402 4.832112 5.603586 28 C 4.874851 8.731714 10.591225 3.508915 7.926339 29 C 4.211900 7.523534 9.620435 3.510232 6.895656 30 C 5.068025 8.580244 10.575947 2.591131 7.960825 31 C 6.462643 9.712660 11.714530 1.162479 9.278401 32 H 3.327778 4.960946 6.080590 10.932837 2.142671 33 H 2.957482 2.728611 4.163986 9.442282 2.158854 34 H 4.052664 3.300425 3.916868 11.098497 2.193348 35 H 2.786650 5.283348 7.156337 9.301394 2.825798 36 H 4.056755 5.498576 6.956661 11.050977 2.763858 37 H 3.253756 6.380984 7.967318 10.131045 3.498646 38 H 3.779302 1.924603 4.053508 9.705103 1.932045 39 H 5.262973 3.549463 4.946801 11.503290 2.706994 40 H 7.578346 6.047557 5.742883 15.050564 4.727332 41 H 7.568413 5.299461 5.827977 13.969153 4.711577 42 H 6.398489 3.226009 2.151713 12.878544 4.001162 43 H 3.357429 7.319034 8.674764 7.741887 5.824668 44 H 7.098050 2.102355 2.148974 11.892185 4.950476 45 H 4.104276 8.276919 9.910882 5.632042 7.117922 46 H 2.445615 5.775864 7.936379 5.652446 4.823298 47 H 5.841742 9.677754 11.461585 3.490391 8.904969 48 H 4.841547 7.667706 9.824638 3.492912 7.224336 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069027 0.000000 15 C 1.504463 2.902753 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822156 4.485574 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440601 5.902380 4.274320 2.218421 19 C 4.436254 4.400036 2.450182 4.840671 5.823000 20 C 4.740655 4.802544 2.440861 4.679558 6.165781 21 C 4.893968 2.531337 3.604582 6.108642 5.428058 22 C 3.911239 4.570748 6.186449 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178009 6.524046 24 C 4.936318 5.562466 7.038329 5.324956 3.581464 25 C 5.633628 3.474077 4.211854 6.558675 6.141965 26 C 6.165912 6.696815 8.332077 6.600550 4.727165 27 C 5.215393 5.817149 7.052309 5.366803 4.118166 28 C 7.356752 7.825343 9.435241 7.674173 5.974061 29 C 6.577244 7.084395 8.321736 6.637889 5.503196 30 C 7.538503 7.999531 9.435844 7.695215 6.303438 31 C 8.912711 9.321887 10.734781 9.000649 7.713839 32 H 1.094529 2.815320 2.630508 2.150944 2.107915 33 H 2.798937 1.093116 3.463062 4.145807 2.576944 34 H 2.761201 1.090013 2.831087 4.230368 3.117159 35 H 2.163891 4.179222 3.540508 1.090952 2.740784 36 H 2.170751 4.235652 2.695549 1.093017 3.440418 37 H 2.163320 4.699201 4.010183 1.093050 2.718608 38 H 3.219252 2.407962 2.730381 3.777446 3.744243 39 H 3.755428 3.871274 2.129541 3.635112 4.939407 40 H 5.147263 5.084136 3.426236 5.618067 6.463658 41 H 5.624587 5.710980 3.426277 5.385980 7.023884 42 H 5.083044 2.871313 3.912453 6.384248 5.611306 43 H 4.945783 5.447450 7.187886 5.796359 3.496764 44 H 6.481318 4.457013 5.009796 7.273819 6.979392 45 H 6.352763 6.870004 8.599359 6.909063 4.857620 46 H 4.561172 5.220419 6.206679 4.604020 3.709173 47 H 8.296813 8.726560 10.419217 8.650223 6.871336 48 H 7.040636 7.519249 8.571931 6.966119 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636829 6.811439 0.000000 19 C 1.384532 2.782557 7.995420 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733860 4.287355 6.818506 4.491438 4.968104 22 C 6.653071 7.288294 1.372841 8.005436 8.554126 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910804 7.791058 1.469613 9.261205 9.159367 25 C 4.869842 4.320268 7.246752 5.536084 5.045467 26 C 9.122216 9.148247 2.509674 10.487169 10.513432 27 C 8.110622 7.571601 2.480084 9.410834 8.942275 28 C 10.317348 10.141874 3.778319 11.674587 11.519795 29 C 9.431063 8.739437 3.759510 10.714037 10.099484 30 C 10.461333 9.964241 4.270470 11.783210 11.337533 31 C 11.806478 11.181519 5.699102 13.113751 12.544874 32 H 2.737049 3.849666 4.306281 3.965762 4.815725 33 H 4.135067 4.487949 3.618167 5.466189 5.743635 34 H 2.891704 4.126895 4.774060 4.169120 5.121120 35 H 4.555619 3.838207 4.085087 5.574627 4.989642 36 H 3.359779 2.996226 5.340809 4.140549 3.838753 37 H 4.536608 4.625540 4.294878 5.497351 5.570175 38 H 4.016865 2.900670 4.922070 5.071809 4.220003 39 H 3.351164 1.084190 6.602259 3.866676 2.148881 40 H 2.152527 3.865917 8.647414 1.083412 3.410465 41 H 3.841755 2.165524 8.915049 3.399936 1.084103 42 H 3.662474 4.779977 7.091233 4.347855 5.340113 43 H 7.571428 8.327550 2.219110 8.913137 9.580151 44 H 5.756532 4.869194 7.952456 6.317575 5.499404 45 H 9.245054 9.539801 2.743334 10.612908 10.879477 46 H 7.347821 6.611915 2.666417 8.602705 7.970677 47 H 11.248746 11.171936 4.654449 12.614969 12.548763 48 H 9.771294 8.822284 4.627365 10.999147 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035128 8.843288 0.000000 24 C 7.812680 2.537656 9.795536 0.000000 25 C 2.088218 7.656726 5.589205 7.940959 0.000000 26 C 8.862143 3.026627 11.096592 1.402549 9.064205 27 C 7.970106 3.773515 9.753584 1.402124 7.743704 28 C 9.899337 4.409308 12.200117 2.423994 9.888167 29 C 9.106507 4.955318 10.987186 2.424555 8.688461 30 C 10.014611 5.216014 12.155826 2.801069 9.721234 31 C 11.241059 6.621020 13.425773 4.229720 10.797778 32 H 4.930328 4.212155 4.836405 5.685532 6.023366 33 H 3.204253 3.815505 6.126467 4.642638 3.869750 34 H 2.645209 4.589948 5.111002 6.037889 4.133856 35 H 6.389553 4.861595 5.729229 4.885459 6.511155 36 H 6.128674 5.779454 4.317207 6.388274 6.558664 37 H 6.990756 4.636516 5.931933 5.352040 7.578439 38 H 3.677789 5.656158 5.121139 5.612092 3.142320 39 H 4.678456 7.270172 3.372959 7.412486 4.269624 40 H 5.000005 8.506770 2.161903 9.977051 6.282070 41 H 5.756079 9.426848 2.144175 9.832059 5.514597 42 H 1.081217 6.932726 5.129951 8.201067 3.147972 43 H 7.601876 1.080651 9.814570 2.947164 8.461418 44 H 3.133818 8.477086 6.176582 8.506045 1.081398 45 H 9.018618 2.730281 11.340674 2.164135 9.447517 46 H 7.359600 4.036570 8.847528 2.145799 7.026431 47 H 10.755762 5.070230 13.190921 3.407444 10.804899 48 H 9.429988 5.897183 11.140157 3.408207 8.785039 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452103 1.428652 32 H 6.805279 6.136972 8.072389 7.515534 8.387995 33 H 5.722991 4.950899 6.823953 6.188572 7.029267 34 H 7.064718 6.497713 8.284409 7.805166 8.616496 35 H 6.221838 4.672701 7.160930 5.858553 7.009851 36 H 7.681638 6.353296 8.739095 7.592318 8.704883 37 H 6.510050 5.542173 7.606032 6.792210 7.733756 38 H 6.935854 5.266416 7.790163 6.342360 7.536027 39 H 8.799243 7.013708 9.684909 8.089059 9.373510 40 H 11.144189 10.235101 12.380558 11.565728 12.578973 41 H 11.211410 9.484433 12.144841 10.563664 11.854748 42 H 9.182155 8.519667 10.299896 9.712130 10.545904 43 H 2.919666 4.319342 4.254878 5.319396 5.297113 44 H 9.628469 8.158752 10.340778 8.982084 10.048011 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346496 3.260660 0.000000 34 H 9.978104 2.602797 1.779958 0.000000 35 H 8.251256 3.058822 4.252112 4.736961 0.000000 36 H 9.983300 2.498967 4.712830 4.525492 1.776459 37 H 9.042183 2.476298 4.854050 4.871672 1.774445 38 H 8.703347 4.031755 2.589339 3.459934 3.477965 39 H 10.522049 4.307726 4.524263 4.585402 3.528873 40 H 13.936261 4.492656 6.144198 4.648944 6.446982 41 H 12.999045 5.794667 6.597303 6.122059 5.549838 42 H 11.818717 4.889803 3.589296 2.545014 6.822237 43 H 6.631449 5.145561 4.654410 5.370174 5.918737 44 H 11.027643 6.955229 4.763436 5.186010 7.107044 45 H 4.580330 6.837410 5.915430 7.075677 6.690357 46 H 4.597039 5.568321 4.474228 5.998545 3.809771 47 H 2.673508 8.950708 7.707132 9.120086 8.182304 48 H 2.674384 8.044797 6.687016 8.335527 6.072966 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978505 4.812850 0.000000 39 H 3.147051 4.691984 2.415592 0.000000 40 H 4.946935 6.145433 6.049635 4.949997 0.000000 41 H 4.506560 6.274902 4.770414 2.500502 4.298466 42 H 6.392535 7.163954 4.507658 5.346131 4.635691 43 H 6.816067 5.598812 6.649570 8.330707 9.346434 44 H 7.242011 8.324912 3.666386 4.653252 7.098189 45 H 7.995420 6.727316 7.455632 9.302933 11.180915 46 H 5.518199 4.924251 4.365643 5.997817 9.479387 47 H 9.726724 8.522562 8.817010 10.741571 13.282998 48 H 7.835632 7.201681 6.436570 8.065910 11.908709 41 42 43 44 45 41 H 0.000000 42 H 6.217549 0.000000 43 H 10.472032 7.596047 0.000000 44 H 5.778477 4.165007 9.283905 0.000000 45 H 11.649238 9.215938 2.257417 10.094363 0.000000 46 H 8.466169 7.973028 4.789490 7.416457 4.295726 47 H 13.195588 11.109038 4.704662 11.264552 2.453957 48 H 10.508262 10.124895 6.341298 8.959914 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758286 0.0625719 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479814149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2131 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3458 453. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000513 -0.000002611 -0.000001430 2 9 0.000000356 -0.000001926 -0.000000058 3 9 -0.000000252 0.000001119 0.000000277 4 8 -0.000000353 0.000001230 0.000000612 5 7 0.000000241 -0.000000657 0.000002522 6 7 0.000000028 -0.000000332 -0.000000909 7 7 -0.000000662 0.000000276 0.000003206 8 7 -0.000000132 -0.000000969 0.000004226 9 7 -0.000000474 0.000001881 -0.000000567 10 6 -0.000000088 0.000000035 0.000000301 11 6 0.000000168 -0.000000292 -0.000001472 12 6 0.000000191 -0.000001175 0.000001028 13 6 0.000000145 0.000000343 0.000000282 14 6 -0.000000108 0.000001009 -0.000002141 15 6 0.000000513 -0.000000687 -0.000001711 16 6 0.000000228 -0.000000528 -0.000000243 17 6 -0.000000397 0.000001613 0.000000367 18 6 0.000000409 -0.000000855 -0.000001521 19 6 -0.000000397 -0.000000426 -0.000000385 20 6 -0.000000380 0.000001855 0.000000541 21 6 0.000000175 -0.000001639 0.000003254 22 6 0.000000399 -0.000002202 -0.000001872 23 6 0.000000054 0.000000835 0.000000630 24 6 0.000000001 -0.000000423 -0.000001240 25 6 0.000000269 0.000000412 0.000004098 26 6 0.000000038 -0.000000983 -0.000001639 27 6 -0.000000142 0.000000850 -0.000000502 28 6 0.000000058 -0.000000423 -0.000001461 29 6 -0.000000245 0.000001513 -0.000000590 30 6 -0.000000156 0.000000817 -0.000000849 31 6 -0.000000060 0.000001545 -0.000000775 32 1 0.000000281 -0.000001192 -0.000001537 33 1 0.000000189 -0.000001166 0.000001141 34 1 0.000000358 -0.000001983 0.000000897 35 1 -0.000000253 0.000001608 -0.000001941 36 1 -0.000000192 0.000001209 -0.000002231 37 1 0.000000068 0.000000524 -0.000003298 38 1 -0.000000261 0.000001195 0.000001519 39 1 -0.000000495 0.000002372 0.000000643 40 1 0.000000331 -0.000001166 -0.000000162 41 1 -0.000000527 0.000002852 0.000000797 42 1 0.000000319 -0.000002427 0.000003040 43 1 0.000000653 -0.000003039 -0.000001754 44 1 -0.000000459 0.000001044 0.000005021 45 1 0.000000483 -0.000002065 -0.000001685 46 1 -0.000000233 0.000001495 -0.000000644 47 1 0.000000263 -0.000001014 -0.000001452 48 1 -0.000000465 0.000002552 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000078 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.18D-11 DEPred=-1.27D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.98490395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32521 0.67479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 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D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 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 0.000031 0.000004 NO Predicted change in Energy=-3.033838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706924 2.571205 2 9 0 -3.564562 -1.105299 1.741178 3 9 0 -7.000143 -1.093519 -1.430065 4 8 0 -0.861770 0.275469 -1.258442 5 7 0 -2.122291 2.034147 0.721345 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818818 2.733217 -0.392203 8 7 0 -3.501135 3.733181 0.724232 9 7 0 8.640329 0.951450 -1.672315 10 6 0 -1.551565 -0.214008 -0.138224 11 6 0 -0.886399 -1.566811 0.263283 12 6 0 -1.423449 0.801867 1.019778 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518201 -0.931490 15 6 0 0.476645 -1.387768 0.874400 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505777 -0.253426 -1.770219 18 6 0 2.647597 -0.971239 1.061110 19 6 0 -5.297949 -1.106793 0.179783 20 6 0 -4.837872 -0.462838 -2.111779 21 6 0 -3.127337 2.640814 1.370076 22 6 0 2.399823 -1.308868 2.368514 23 6 0 -5.713310 -0.886413 -1.124672 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675495 3.740227 -0.346835 26 6 0 5.121653 -0.596189 1.253077 27 6 0 4.007532 -0.140571 -0.839254 28 6 0 6.330161 -0.206297 0.701549 29 6 0 5.211331 0.250964 -1.402101 30 6 0 6.381962 0.221158 -0.632886 31 6 0 7.627015 0.623721 -1.206327 32 1 0 -1.531045 -2.011384 1.027992 33 1 0 -0.364658 1.030348 1.166951 34 1 0 -1.837355 0.404587 1.946588 35 1 0 -0.144507 -2.104979 -1.696921 36 1 0 -1.793000 -2.678381 -1.366026 37 1 0 -0.405646 -3.485398 -0.612991 38 1 0 -1.054404 1.230710 -1.320772 39 1 0 -2.797413 0.069833 -2.524668 40 1 0 -5.986399 -1.439269 0.947427 41 1 0 -5.196569 -0.303469 -3.122331 42 1 0 -3.541963 2.262186 2.294066 43 1 0 3.082640 -1.341141 3.205489 44 1 0 -2.695515 4.502733 -1.113390 45 1 0 5.102678 -0.932091 2.284603 46 1 0 3.095815 -0.119842 -1.425656 47 1 0 7.237125 -0.233026 1.295996 48 1 0 5.251764 0.581385 -2.434627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065166 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119296 4.802154 7 N 5.923256 4.725795 6.524353 2.776119 1.349364 8 N 7.145685 4.944602 6.338854 4.780483 2.188135 9 N 9.346870 12.839062 15.775453 9.535100 11.078620 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647975 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133118 4.651441 21 C 5.946715 3.789755 6.065036 4.199614 1.341273 22 C 1.711199 6.000741 10.140756 5.128638 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628515 11.122760 5.182871 6.602904 25 C 7.064448 5.350641 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547432 7.725033 27 C 4.970869 8.057664 11.064631 4.904988 6.688767 28 C 6.075239 9.989724 13.528782 7.469775 8.744366 29 C 6.288260 9.419976 12.285296 6.074849 7.840330 30 C 6.762081 10.311596 13.470137 7.270896 8.800182 31 C 8.186765 11.701654 14.729315 8.496086 10.037639 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271467 3.889744 7.435385 2.588338 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934984 2.524532 5.185750 36 H 4.785599 3.907396 5.443366 3.099031 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932344 38 H 5.198622 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850986 3.412645 6.090067 4.873478 2.130943 43 H 2.446808 6.810662 11.100098 6.172396 6.682428 44 H 7.999598 6.352466 7.067400 4.610144 3.128699 45 H 4.432395 8.685987 12.661085 7.041733 7.965081 46 H 4.899610 7.440470 10.142802 3.980793 6.039694 47 H 6.775535 10.845990 14.521420 8.507399 9.647226 48 H 7.111892 9.899993 12.406598 6.233161 8.151525 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686774 12.684503 0.000000 10 C 3.225040 2.970196 4.486084 10.372388 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574482 2.424895 3.605098 10.418702 1.545763 13 C 4.665269 3.410804 4.381640 11.814023 1.533405 14 C 3.019231 5.375892 7.007240 10.087751 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914405 2.574927 17 C 5.491362 3.696592 4.702695 12.206113 2.546351 18 C 1.376179 5.981971 7.749321 6.861572 4.432242 19 C 6.845838 5.213175 5.191369 14.210637 3.864400 20 C 6.826388 4.720847 5.237976 13.559323 3.841438 21 C 6.047888 2.196903 1.322916 12.271432 3.592775 22 C 2.313636 6.461961 7.933930 7.770537 4.805822 23 C 7.388277 5.367057 5.445440 14.481181 4.329588 24 C 2.452006 6.698587 8.599559 5.392198 5.541381 25 C 6.393912 1.322885 1.352374 11.729537 4.116153 26 C 3.740932 7.871596 9.663105 4.830547 6.827417 27 C 2.827275 6.511902 8.592469 4.832112 5.603606 28 C 4.874851 8.731718 10.591242 3.508915 7.926341 29 C 4.211899 7.523594 9.620509 3.510231 6.895676 30 C 5.068025 8.580278 10.575996 2.591131 7.960836 31 C 6.462643 9.712700 11.714586 1.162478 9.278414 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957503 2.728609 4.163988 9.442322 2.158854 34 H 4.052681 3.300425 3.916868 11.098531 2.193348 35 H 2.786647 5.283346 7.156329 9.301382 2.825795 36 H 4.056751 5.498581 6.956654 11.050965 2.763861 37 H 3.253741 6.380985 7.967314 10.131014 3.498647 38 H 3.779307 1.924603 4.053504 9.705122 1.932045 39 H 5.262972 3.549461 4.946786 11.503291 2.706994 40 H 7.578351 6.047560 5.742873 15.050574 4.727331 41 H 7.568411 5.299459 5.827957 13.969149 4.711577 42 H 6.398510 3.226009 2.151714 12.878603 4.001156 43 H 3.357428 7.319021 8.674761 7.741890 5.824663 44 H 7.098064 2.102355 2.148974 11.892239 4.950476 45 H 4.104279 8.276888 9.910859 5.632042 7.117913 46 H 2.445613 5.775949 7.936470 5.652445 4.823328 47 H 5.841743 9.677744 11.461586 3.490392 8.904966 48 H 4.841545 7.667791 9.824737 3.492912 7.224362 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562484 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696816 8.332076 6.600555 4.727165 27 C 5.215391 5.817194 7.052322 5.366779 4.118164 28 C 7.356753 7.825352 9.435242 7.674172 5.974061 29 C 6.577242 7.084440 8.321749 6.637866 5.503195 30 C 7.538503 7.999560 9.435852 7.695203 6.303438 31 C 8.912710 9.321919 10.734790 9.000636 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912441 6.384240 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869987 8.599353 6.909080 4.857623 46 H 4.561169 5.220483 6.206699 4.603983 3.709171 47 H 8.296814 8.726560 10.419214 8.650228 6.871337 48 H 7.040633 7.519308 8.571949 6.966087 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287341 6.818523 4.491427 4.968089 22 C 6.653073 7.288291 1.372841 8.005440 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791058 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246760 5.536082 5.045460 26 C 9.122218 9.148243 2.509674 10.487172 10.513428 27 C 8.110636 7.571607 2.480084 9.410845 8.942279 28 C 10.317352 10.141870 3.778319 11.674591 11.519792 29 C 9.431078 8.739444 3.759510 10.714048 10.099487 30 C 10.461342 9.964243 4.270470 11.783217 11.337533 31 C 11.806488 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891706 4.126895 4.774073 4.169122 5.121120 35 H 4.555611 3.838196 4.085089 5.574617 4.989630 36 H 3.359772 2.996228 5.340808 4.140542 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662460 4.779961 7.091253 4.347838 5.340094 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869189 7.952463 6.317574 5.499398 45 H 9.245053 9.539793 2.743335 10.612908 10.879472 46 H 7.347840 6.611927 2.666417 8.602719 7.970684 47 H 11.248747 11.171931 4.654449 12.614971 12.548757 48 H 9.771312 8.822294 4.627364 10.999160 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035113 8.843289 0.000000 24 C 7.812708 2.537657 9.795537 0.000000 25 C 2.088218 7.656719 5.589200 7.940980 0.000000 26 C 8.862150 3.026626 11.096592 1.402549 9.064201 27 C 7.970169 3.773516 9.753590 1.402124 7.743767 28 C 9.899355 4.409307 12.200117 2.423994 9.888175 29 C 9.106576 4.955319 10.987191 2.424555 8.688531 30 C 10.014657 5.216015 12.155829 2.801069 9.721276 31 C 11.241112 6.621021 13.425776 4.229721 10.797826 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815500 6.126466 4.642662 3.869750 34 H 2.645209 4.589949 5.111003 6.037909 4.133856 35 H 6.389546 4.861602 5.729218 4.885456 6.511150 36 H 6.128666 5.779457 4.317202 6.388269 6.558665 37 H 6.990753 4.636519 5.931934 5.352024 7.578438 38 H 3.677785 5.656145 5.121140 5.612097 3.142318 39 H 4.678443 7.270166 3.372959 7.412483 4.269616 40 H 4.999995 8.506775 2.161903 9.977058 6.282069 41 H 5.756062 9.426844 2.144175 9.832055 5.514588 42 H 1.081217 6.932733 5.129931 8.201098 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176578 8.506065 1.081399 45 H 9.018600 2.730279 11.340672 2.164135 9.447486 46 H 7.359684 4.036572 8.847537 2.145799 7.026521 47 H 10.755767 5.070229 13.190918 3.407444 10.804891 48 H 9.430076 5.897185 11.140165 3.408207 8.785135 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722993 4.950955 6.823965 6.188628 7.029302 34 H 7.064723 6.497755 8.284421 7.805209 8.616526 35 H 6.221847 4.672678 7.160935 5.858531 7.009842 36 H 7.681643 6.353278 8.739096 7.592299 8.704873 37 H 6.510051 5.542130 7.606025 6.792166 7.733730 38 H 6.935844 5.266447 7.790159 6.342393 7.536041 39 H 8.799236 7.013713 9.684903 8.089063 9.373509 40 H 11.144193 10.235112 12.380563 11.565740 12.578982 41 H 11.211404 9.484432 12.144835 10.563663 11.854744 42 H 9.182167 8.519730 10.299920 9.712199 10.545953 43 H 2.919665 4.319345 4.254877 5.319399 5.297115 44 H 9.628462 8.158815 10.340783 8.982155 10.048053 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346534 3.260660 0.000000 34 H 9.978136 2.602799 1.779958 0.000000 35 H 8.251245 3.058822 4.252117 4.736962 0.000000 36 H 9.983289 2.498965 4.712834 4.525491 1.776459 37 H 9.042154 2.476300 4.854053 4.871675 1.774444 38 H 8.703365 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307731 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144198 4.648945 6.446972 41 H 12.999041 5.794672 6.597301 6.122059 5.549826 42 H 11.818772 4.889799 3.589301 2.545015 6.822229 43 H 6.631451 5.145561 4.654402 5.370172 5.918745 44 H 11.027692 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837413 5.915410 7.075664 6.690377 46 H 4.597039 5.568317 4.474306 5.998602 3.809730 47 H 2.673509 8.950709 7.707131 9.120089 8.182314 48 H 2.674384 8.044792 6.687086 8.335581 6.072933 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147059 4.691985 2.415592 0.000000 40 H 4.946925 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346117 4.635674 43 H 6.816070 5.598817 6.649555 8.330700 9.346440 44 H 7.242014 8.324911 3.666386 4.653246 7.098189 45 H 7.995435 6.727337 7.455608 9.302923 11.180917 46 H 5.518169 4.924188 4.365696 5.997828 9.479400 47 H 9.726730 8.522564 8.816998 10.741562 13.283002 48 H 7.835604 7.201623 6.436618 8.065919 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472028 7.596053 0.000000 44 H 5.778469 4.165007 9.283892 0.000000 45 H 11.649232 9.215927 2.257412 10.094329 0.000000 46 H 8.466172 7.973109 4.789493 7.416550 4.295727 47 H 13.195580 11.109049 4.704661 11.264542 2.453956 48 H 10.508262 10.124982 6.341302 8.960016 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476208018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3415 3217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000542 -0.000002532 -0.000001668 2 9 0.000000351 -0.000001855 -0.000000383 3 9 -0.000000251 0.000001113 0.000000309 4 8 -0.000000239 0.000001210 0.000000524 5 7 0.000000136 -0.000000812 0.000002397 6 7 0.000000070 -0.000000216 -0.000001156 7 7 -0.000000240 0.000000288 0.000003167 8 7 -0.000000007 -0.000000816 0.000004344 9 7 -0.000000329 0.000001959 -0.000000604 10 6 -0.000000029 0.000000080 0.000000139 11 6 0.000000125 -0.000000334 -0.000001280 12 6 0.000000143 -0.000001062 0.000001145 13 6 -0.000000083 0.000000316 0.000000242 14 6 -0.000000087 0.000000872 -0.000002219 15 6 0.000000262 -0.000000820 -0.000001437 16 6 0.000000201 -0.000000628 0.000000037 17 6 -0.000000338 0.000001583 0.000000455 18 6 0.000000265 -0.000000943 -0.000001350 19 6 0.000000042 -0.000000402 -0.000000022 20 6 -0.000000338 0.000001879 0.000000513 21 6 0.000000152 -0.000001484 0.000003259 22 6 0.000000485 -0.000002241 -0.000001714 23 6 -0.000000170 0.000000865 0.000000300 24 6 0.000000074 -0.000000368 -0.000001215 25 6 -0.000000186 0.000000199 0.000004261 26 6 0.000000250 -0.000001050 -0.000001473 27 6 -0.000000130 0.000000956 -0.000000785 28 6 0.000000148 -0.000000457 -0.000001349 29 6 -0.000000258 0.000001555 -0.000000616 30 6 -0.000000110 0.000000846 -0.000000891 31 6 -0.000000321 0.000001427 -0.000000692 32 1 0.000000255 -0.000001091 -0.000001593 33 1 0.000000184 -0.000001185 0.000001157 34 1 0.000000343 -0.000002001 0.000000844 35 1 -0.000000232 0.000001640 -0.000001954 36 1 -0.000000160 0.000001246 -0.000002207 37 1 0.000000024 0.000000564 -0.000003258 38 1 -0.000000295 0.000001211 0.000001488 39 1 -0.000000479 0.000002348 0.000000677 40 1 0.000000233 -0.000001176 -0.000000194 41 1 -0.000000570 0.000002841 0.000000768 42 1 0.000000331 -0.000002417 0.000003000 43 1 0.000000649 -0.000003046 -0.000001798 44 1 -0.000000387 0.000000965 0.000005017 45 1 0.000000464 -0.000002071 -0.000001772 46 1 -0.000000255 0.000001499 -0.000000605 47 1 0.000000243 -0.000001022 -0.000001493 48 1 -0.000000479 0.000002568 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001363 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 0.000000016 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.18D-11 DEPred=-3.03D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.40648811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86550 0.13450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 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3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.844127D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706925 2.571205 2 9 0 -3.564562 -1.105297 1.741179 3 9 0 -7.000143 -1.093519 -1.430063 4 8 0 -0.861770 0.275467 -1.258443 5 7 0 -2.122290 2.034148 0.721343 6 7 0 1.547169 -1.025373 0.236491 7 7 0 -1.818817 2.733216 -0.392205 8 7 0 -3.501134 3.733182 0.724228 9 7 0 8.640327 0.951455 -1.672314 10 6 0 -1.551565 -0.214008 -0.138224 11 6 0 -0.886399 -1.566811 0.263284 12 6 0 -1.423448 0.801868 1.019777 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802946 -2.518202 -0.931488 15 6 0 0.476645 -1.387769 0.874401 16 6 0 -3.962203 -0.885167 0.468916 17 6 0 -3.505777 -0.253428 -1.770219 18 6 0 2.647597 -0.971240 1.061110 19 6 0 -5.297949 -1.106792 0.179784 20 6 0 -4.837872 -0.462840 -2.111778 21 6 0 -3.127335 2.640815 1.370073 22 6 0 2.399824 -1.308869 2.368514 23 6 0 -5.713310 -0.886414 -1.124671 24 6 0 3.942188 -0.567592 0.494663 25 6 0 -2.675493 3.740227 -0.346839 26 6 0 5.121654 -0.596197 1.253075 27 6 0 4.007530 -0.140563 -0.839252 28 6 0 6.330162 -0.206304 0.701547 29 6 0 5.211329 0.250973 -1.402098 30 6 0 6.381961 0.221159 -0.632886 31 6 0 7.627014 0.623724 -1.206325 32 1 0 -1.531045 -2.011384 1.027993 33 1 0 -0.364657 1.030348 1.166949 34 1 0 -1.837355 0.404588 1.946588 35 1 0 -0.144508 -2.104981 -1.696919 36 1 0 -1.793000 -2.678383 -1.366024 37 1 0 -0.405647 -3.485399 -0.612988 38 1 0 -1.054403 1.230709 -1.320773 39 1 0 -2.797413 0.069830 -2.524669 40 1 0 -5.986399 -1.439267 0.947429 41 1 0 -5.196570 -0.303471 -3.122331 42 1 0 -3.541962 2.262188 2.294063 43 1 0 3.082640 -1.341142 3.205489 44 1 0 -2.695513 4.502732 -1.113395 45 1 0 5.102680 -0.932105 2.284599 46 1 0 3.095812 -0.119828 -1.425651 47 1 0 7.237127 -0.233038 1.295993 48 1 0 5.251761 0.581400 -2.434621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065167 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119295 4.802153 7 N 5.923257 4.725795 6.524354 2.776119 1.349364 8 N 7.145687 4.944602 6.338854 4.780482 2.188135 9 N 9.346870 12.839061 15.775453 9.535098 11.078616 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662781 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647975 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946717 3.789755 6.065036 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128638 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628514 11.122760 5.182870 6.602903 25 C 7.064449 5.350642 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547433 7.725035 27 C 4.970869 8.057662 11.064630 4.904986 6.688760 28 C 6.075239 9.989724 13.528782 7.469776 8.744367 29 C 6.288259 9.419974 12.285295 6.074847 7.840323 30 C 6.762081 10.311595 13.470137 7.270895 8.800179 31 C 8.186765 11.701653 14.729314 8.496085 10.037635 32 H 2.769122 2.337695 6.065933 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588337 2.072547 34 H 3.395948 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934983 2.524532 5.185750 36 H 4.785599 3.907396 5.443366 3.099031 5.164637 37 H 3.825292 4.602797 7.062300 3.843017 5.932344 38 H 5.198623 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850987 3.412645 6.090066 4.873478 2.130944 43 H 2.446808 6.810662 11.100098 6.172396 6.682429 44 H 7.999599 6.352467 7.067401 4.610143 3.128699 45 H 4.432394 8.685988 12.661086 7.041735 7.965087 46 H 4.899610 7.440467 10.142800 3.980788 6.039684 47 H 6.775534 10.845991 14.521421 8.507400 9.647229 48 H 7.111892 9.899991 12.406597 6.233157 8.151516 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686769 12.684498 0.000000 10 C 3.225039 2.970196 4.486084 10.372386 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574481 2.424895 3.605098 10.418700 1.545763 13 C 4.665268 3.410805 4.381640 11.814022 1.533405 14 C 3.019231 5.375892 7.007240 10.087752 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648324 12.914404 2.574927 17 C 5.491361 3.696593 4.702695 12.206112 2.546351 18 C 1.376179 5.981971 7.749320 6.861572 4.432242 19 C 6.845837 5.213175 5.191369 14.210636 3.864400 20 C 6.826388 4.720848 5.237976 13.559322 3.841438 21 C 6.047887 2.196903 1.322916 12.271428 3.592775 22 C 2.313636 6.461962 7.933930 7.770537 4.805822 23 C 7.388277 5.367058 5.445440 14.481180 4.329588 24 C 2.452006 6.698586 8.599558 5.392198 5.541380 25 C 6.393911 1.322884 1.352374 11.729532 4.116153 26 C 3.740932 7.871599 9.663108 4.830547 6.827417 27 C 2.827275 6.511895 8.592462 4.832112 5.603603 28 C 4.874851 8.731719 10.591243 3.508915 7.926342 29 C 4.211899 7.523587 9.620501 3.510231 6.895673 30 C 5.068025 8.580275 10.575993 2.591131 7.960835 31 C 6.462643 9.712696 11.714582 1.162478 9.278413 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957502 2.728609 4.163989 9.442319 2.158854 34 H 4.052681 3.300425 3.916868 11.098528 2.193348 35 H 2.786648 5.283346 7.156328 9.301384 2.825795 36 H 4.056751 5.498581 6.956654 11.050966 2.763861 37 H 3.253742 6.380985 7.967314 10.131016 3.498647 38 H 3.779306 1.924603 4.053503 9.705120 1.932045 39 H 5.262972 3.549461 4.946786 11.503290 2.706995 40 H 7.578351 6.047560 5.742873 15.050573 4.727331 41 H 7.568411 5.299459 5.827957 13.969148 4.711577 42 H 6.398509 3.226009 2.151714 12.878600 4.001156 43 H 3.357428 7.319022 8.674762 7.741889 5.824663 44 H 7.098063 2.102355 2.148974 11.892234 4.950476 45 H 4.104278 8.276894 9.910866 5.632042 7.117915 46 H 2.445613 5.775937 7.936458 5.652445 4.823324 47 H 5.841742 9.677747 11.461591 3.490392 8.904967 48 H 4.841546 7.667780 9.824725 3.492912 7.224359 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440611 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562483 7.038332 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165912 6.696818 8.332076 6.600553 4.727165 27 C 5.215392 5.817189 7.052320 5.366782 4.118164 28 C 7.356753 7.825353 9.435242 7.674171 5.974061 29 C 6.577242 7.084435 8.321747 6.637869 5.503195 30 C 7.538503 7.999558 9.435851 7.695204 6.303438 31 C 8.912710 9.321917 10.734789 9.000637 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869992 8.599354 6.909076 4.857622 46 H 4.561169 5.220475 6.206696 4.603988 3.709171 47 H 8.296813 8.726562 10.419215 8.650226 6.871336 48 H 7.040633 7.519301 8.571947 6.966091 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287341 6.818522 4.491427 4.968088 22 C 6.653073 7.288291 1.372840 8.005440 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159365 25 C 4.869841 4.320262 7.246760 5.536082 5.045460 26 C 9.122218 9.148243 2.509674 10.487172 10.513428 27 C 8.110634 7.571606 2.480084 9.410843 8.942278 28 C 10.317352 10.141871 3.778319 11.674591 11.519792 29 C 9.431076 8.739443 3.759510 10.714046 10.099486 30 C 10.461342 9.964242 4.270470 11.783216 11.337533 31 C 11.806487 11.181520 5.699102 13.113758 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618180 5.466190 5.743633 34 H 2.891706 4.126895 4.774072 4.169122 5.121120 35 H 4.555611 3.838196 4.085089 5.574617 4.989630 36 H 3.359772 2.996228 5.340808 4.140542 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779960 7.091253 4.347838 5.340094 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756533 4.869189 7.952463 6.317575 5.499398 45 H 9.245054 9.539794 2.743335 10.612909 10.879472 46 H 7.347837 6.611925 2.666417 8.602717 7.970682 47 H 11.248748 11.171931 4.654449 12.614971 12.548758 48 H 9.771309 8.822292 4.627364 10.999159 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035113 8.843289 0.000000 24 C 7.812707 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589200 7.940978 0.000000 26 C 8.862153 3.026626 11.096592 1.402549 9.064204 27 C 7.970162 3.773516 9.753589 1.402124 7.743759 28 C 9.899357 4.409307 12.200117 2.423994 9.888177 29 C 9.106569 4.955319 10.987190 2.424555 8.688522 30 C 10.014654 5.216015 12.155829 2.801069 9.721273 31 C 11.241108 6.621021 13.425775 4.229721 10.797822 32 H 4.930326 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815501 6.126466 4.642661 3.869750 34 H 2.645209 4.589950 5.111003 6.037909 4.133856 35 H 6.389545 4.861602 5.729218 4.885457 6.511149 36 H 6.128666 5.779456 4.317202 6.388269 6.558665 37 H 6.990753 4.636519 5.931934 5.352024 7.578437 38 H 3.677785 5.656145 5.121140 5.612096 3.142318 39 H 4.678443 7.270167 3.372959 7.412483 4.269616 40 H 4.999995 8.506775 2.161903 9.977057 6.282069 41 H 5.756062 9.426844 2.144175 9.832055 5.514588 42 H 1.081217 6.932734 5.129931 8.201097 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461409 44 H 3.133818 8.477078 6.176579 8.506063 1.081398 45 H 9.018607 2.730279 11.340673 2.164135 9.447493 46 H 7.359674 4.036572 8.847535 2.145799 7.026509 47 H 10.755771 5.070229 13.190919 3.407444 10.804896 48 H 9.430066 5.897184 11.140163 3.408207 8.785123 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722995 4.950949 6.823966 6.188622 7.029299 34 H 7.064724 6.497751 8.284422 7.805205 8.616524 35 H 6.221845 4.672682 7.160934 5.858534 7.009843 36 H 7.681642 6.353280 8.739096 7.592302 8.704874 37 H 6.510048 5.542134 7.606023 6.792170 7.733731 38 H 6.935845 5.266443 7.790159 6.342388 7.536040 39 H 8.799236 7.013712 9.684903 8.089062 9.373509 40 H 11.144193 10.235110 12.380563 11.565738 12.578981 41 H 11.211405 9.484432 12.144835 10.563662 11.854744 42 H 9.182170 8.519724 10.299922 9.712193 10.545951 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628465 8.158807 10.340785 8.982146 10.048049 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346531 3.260659 0.000000 34 H 9.978134 2.602799 1.779958 0.000000 35 H 8.251247 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712834 4.525491 1.776459 37 H 9.042156 2.476300 4.854053 4.871675 1.774444 38 H 8.703363 4.031756 2.589335 3.459932 3.477962 39 H 10.522049 4.307731 4.524261 4.585401 3.528864 40 H 13.936270 4.492660 6.144198 4.648945 6.446972 41 H 12.999041 5.794672 6.597301 6.122059 5.549825 42 H 11.818769 4.889799 3.589301 2.545015 6.822229 43 H 6.631451 5.145561 4.654403 5.370173 5.918745 44 H 11.027688 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837412 5.915415 7.075668 6.690374 46 H 4.597039 5.568318 4.474297 5.998595 3.809737 47 H 2.673509 8.950708 7.707134 9.120091 8.182312 48 H 2.674384 8.044793 6.687078 8.335575 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415593 0.000000 40 H 4.946925 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346116 4.635674 43 H 6.816070 5.598817 6.649555 8.330701 9.346440 44 H 7.242014 8.324911 3.666386 4.653246 7.098189 45 H 7.995432 6.727331 7.455611 9.302924 11.180918 46 H 5.518174 4.924195 4.365689 5.997826 9.479399 47 H 9.726728 8.522561 8.817000 10.741563 13.283002 48 H 7.835608 7.201629 6.436611 8.065917 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778469 4.165007 9.283893 0.000000 45 H 11.649232 9.215933 2.257413 10.094336 0.000000 46 H 8.466170 7.973100 4.789493 7.416537 4.295727 47 H 13.195581 11.109053 4.704661 11.264546 2.453956 48 H 10.508261 10.124972 6.341301 8.960002 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476821477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3392 3211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000593 -0.000002486 -0.000001765 2 9 0.000000322 -0.000001844 -0.000000474 3 9 -0.000000289 0.000001104 0.000000302 4 8 -0.000000249 0.000001199 0.000000516 5 7 0.000000133 -0.000000838 0.000002432 6 7 0.000000023 -0.000000213 -0.000001242 7 7 -0.000000204 0.000000289 0.000003164 8 7 0.000000027 -0.000000833 0.000004309 9 7 -0.000000418 0.000001915 -0.000000566 10 6 -0.000000032 0.000000060 0.000000143 11 6 0.000000140 -0.000000331 -0.000001261 12 6 0.000000139 -0.000001055 0.000001159 13 6 -0.000000147 0.000000312 0.000000206 14 6 -0.000000088 0.000000865 -0.000002226 15 6 0.000000139 -0.000000872 -0.000001359 16 6 0.000000270 -0.000000634 0.000000120 17 6 -0.000000296 0.000001586 0.000000510 18 6 0.000000333 -0.000000955 -0.000001220 19 6 0.000000091 -0.000000410 0.000000030 20 6 -0.000000313 0.000001895 0.000000483 21 6 0.000000145 -0.000001479 0.000003251 22 6 0.000000468 -0.000002258 -0.000001664 23 6 -0.000000196 0.000000864 0.000000280 24 6 0.000000088 -0.000000355 -0.000001213 25 6 -0.000000257 0.000000237 0.000004302 26 6 0.000000247 -0.000001035 -0.000001441 27 6 -0.000000152 0.000000933 -0.000000799 28 6 0.000000112 -0.000000496 -0.000001155 29 6 -0.000000400 0.000001529 -0.000000723 30 6 -0.000000242 0.000000800 -0.000000828 31 6 0.000000082 0.000001568 -0.000000877 32 1 0.000000273 -0.000001080 -0.000001608 33 1 0.000000182 -0.000001177 0.000001160 34 1 0.000000349 -0.000001996 0.000000822 35 1 -0.000000232 0.000001641 -0.000001959 36 1 -0.000000155 0.000001249 -0.000002206 37 1 0.000000022 0.000000564 -0.000003257 38 1 -0.000000290 0.000001221 0.000001484 39 1 -0.000000479 0.000002351 0.000000678 40 1 0.000000219 -0.000001183 -0.000000197 41 1 -0.000000583 0.000002843 0.000000757 42 1 0.000000335 -0.000002415 0.000002988 43 1 0.000000639 -0.000003043 -0.000001823 44 1 -0.000000377 0.000000958 0.000005015 45 1 0.000000465 -0.000002042 -0.000001781 46 1 -0.000000262 0.000001481 -0.000000625 47 1 0.000000276 -0.000000992 -0.000001490 48 1 -0.000000453 0.000002556 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005015 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000040 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.90872039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80511 D6 -0.72511 -0.00000 0.00000 0.00001 0.00001 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39699 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09640 -0.00000 0.00000 -0.00001 -0.00001 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D13 2.10486 -0.00000 0.00000 -0.00001 -0.00001 2.10484 D14 -2.09319 0.00000 0.00000 -0.00002 -0.00002 -2.09321 D15 -0.03239 -0.00000 0.00000 -0.00002 -0.00002 -0.03241 D16 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 0.00001 0.00001 -3.10362 D19 0.04527 -0.00000 0.00000 0.00001 0.00001 0.04528 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00001 -0.00001 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D25 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00001 -0.00001 -0.91715 D31 1.24912 0.00000 0.00000 -0.00001 -0.00001 1.24912 D32 -2.98516 -0.00000 0.00000 -0.00001 -0.00001 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82146 -0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93753 0.00000 0.00000 -0.00001 -0.00001 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00001 -0.00001 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00001 -0.00001 2.16579 D54 1.12586 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00001 -0.00001 -3.06592 D57 -1.06801 0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02340 0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00003 -0.00003 1.92638 D64 -1.24222 -0.00000 0.00000 -0.00003 -0.00003 -1.24225 D65 -2.17897 -0.00000 0.00000 -0.00003 -0.00003 -2.17900 D66 0.93558 -0.00000 0.00000 -0.00003 -0.00003 0.93556 D67 -0.11183 -0.00000 0.00000 -0.00003 -0.00003 -0.11187 D68 3.00272 -0.00000 0.00000 -0.00003 -0.00003 3.00269 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04979 -0.00000 0.00000 -0.00008 -0.00008 -3.04987 D90 0.09235 -0.00000 0.00000 -0.00008 -0.00008 0.09227 D91 0.09604 -0.00000 0.00000 -0.00009 -0.00009 0.09595 D92 -3.04500 -0.00000 0.00000 -0.00009 -0.00009 -3.04509 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00001 -0.00001 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00001 0.00001 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.862640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706891 2.571203 2 9 0 -3.564568 -1.105332 1.741164 3 9 0 -7.000132 -1.093521 -1.430097 4 8 0 -0.861771 0.275505 -1.258420 5 7 0 -2.122317 2.034144 0.721382 6 7 0 1.547178 -1.025368 0.236484 7 7 0 -1.818840 2.733234 -0.392151 8 7 0 -3.501187 3.733157 0.724274 9 7 0 8.640354 0.951371 -1.672346 10 6 0 -1.551568 -0.213994 -0.138213 11 6 0 -0.886392 -1.566798 0.263275 12 6 0 -1.423466 0.801866 1.019803 13 6 0 -3.028292 -0.454895 -0.473744 14 6 0 -0.802933 -2.518171 -0.931512 15 6 0 0.476651 -1.387754 0.874394 16 6 0 -3.962204 -0.885182 0.468902 17 6 0 -3.505770 -0.253398 -1.770219 18 6 0 2.647604 -0.971225 1.061107 19 6 0 -5.297946 -1.106812 0.179759 20 6 0 -4.837863 -0.462813 -2.111789 21 6 0 -3.127382 2.640786 1.370107 22 6 0 2.399824 -1.308839 2.368513 23 6 0 -5.713303 -0.886412 -1.124694 24 6 0 3.942198 -0.567593 0.494657 25 6 0 -2.675530 3.740233 -0.346780 26 6 0 5.121645 -0.596094 1.253101 27 6 0 4.007563 -0.140684 -0.839295 28 6 0 6.330157 -0.206223 0.701567 29 6 0 5.211366 0.250830 -1.402148 30 6 0 6.381980 0.221117 -0.632904 31 6 0 7.627038 0.623659 -1.206351 32 1 0 -1.531034 -2.011388 1.027978 33 1 0 -0.364677 1.030355 1.166983 34 1 0 -1.837373 0.404571 1.946607 35 1 0 -0.144505 -2.104930 -1.696941 36 1 0 -1.792988 -2.678359 -1.366044 37 1 0 -0.405618 -3.485367 -0.613029 38 1 0 -1.054407 1.230747 -1.320734 39 1 0 -2.797406 0.069880 -2.524659 40 1 0 -5.986397 -1.439306 0.947396 41 1 0 -5.196556 -0.303428 -3.122340 42 1 0 -3.542016 2.262138 2.294085 43 1 0 3.082637 -1.341110 3.205490 44 1 0 -2.695550 4.502751 -1.113323 45 1 0 5.102655 -0.931900 2.284658 46 1 0 3.095859 -0.120025 -1.425720 47 1 0 7.237107 -0.232878 1.296039 48 1 0 5.251815 0.581164 -2.434701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741823 4.675483 0.000000 4 O 4.602947 4.267239 6.291517 0.000000 5 N 5.065140 3.602270 6.180957 2.932815 0.000000 6 N 2.560106 5.329203 8.708539 3.119302 4.802180 7 N 5.923227 4.725800 6.524353 2.776119 1.349364 8 N 7.145661 4.944599 6.338830 4.780476 2.188135 9 N 9.346873 12.839088 15.775458 9.535120 11.078692 10 C 3.854540 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389611 3.834600 12 C 3.662755 2.956702 6.379162 2.404757 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905930 14 C 3.915666 4.094623 6.378361 2.813353 5.019602 15 C 1.747746 4.142765 7.829402 3.017731 4.299701 16 C 5.223070 1.351011 3.588678 3.734102 3.459970 17 C 6.249381 3.613731 3.609994 2.744524 3.654431 18 C 2.535797 6.250723 9.964932 4.387511 5.647991 19 C 6.529320 2.332935 2.342915 4.864033 4.499287 20 C 7.394558 4.108449 2.353276 4.133117 4.651434 21 C 5.946693 3.789751 6.065014 4.199607 1.341273 22 C 1.711199 6.000746 10.140758 5.128625 5.859892 23 C 7.488704 3.588610 1.338692 4.990521 4.983254 24 C 3.976587 7.628531 11.122764 5.182876 6.602937 25 C 7.064420 5.350645 6.575785 4.015613 2.087524 26 C 4.701110 8.714805 12.425155 6.547418 7.725016 27 C 4.970871 8.057697 11.064642 4.905027 6.688873 28 C 6.075240 9.989732 13.528781 7.469769 8.744368 29 C 6.288262 9.420010 12.285306 6.074887 7.840439 30 C 6.762083 10.311619 13.470142 7.270912 8.800241 31 C 8.186768 11.701679 14.729320 8.496105 10.037706 32 H 2.769124 2.337698 6.065942 3.302334 4.099993 33 H 3.271437 3.889748 7.435384 2.588335 2.072547 34 H 3.395925 2.303305 6.348267 3.352708 2.058611 35 H 4.378581 4.951423 6.934968 2.524528 5.185746 36 H 4.785609 3.907384 5.443360 3.099042 5.164638 37 H 3.825316 4.602798 7.062304 3.843015 5.932344 38 H 5.198596 4.597107 6.384812 0.976462 2.440516 39 H 6.457113 4.490758 4.496051 2.322138 3.853681 40 H 6.932521 2.570382 2.607623 5.836780 5.200678 41 H 8.350051 5.192312 2.596309 4.753917 5.448797 42 H 5.850968 3.412636 6.090037 4.873471 2.130944 43 H 2.446806 6.810667 11.100100 6.172382 6.682416 44 H 7.999570 6.352471 7.067393 4.610142 3.128700 45 H 4.432396 8.685978 12.661081 7.041704 7.965015 46 H 4.899612 7.440516 10.142818 3.980863 6.039856 47 H 6.775535 10.845990 14.521416 8.507382 9.647199 48 H 7.111894 9.900037 12.406612 6.233217 8.151677 6 7 8 9 10 6 N 0.000000 7 N 5.084521 0.000000 8 N 6.954674 2.253118 0.000000 9 N 7.606857 10.686846 12.684602 0.000000 10 C 3.225051 2.970198 4.486079 10.372411 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574507 2.424895 3.605098 10.418756 1.545763 13 C 4.665275 3.410806 4.381627 11.814040 1.533404 14 C 3.019221 5.375894 7.007232 10.087726 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516064 4.292826 4.648312 12.914423 2.574927 17 C 5.491365 3.696590 4.702673 12.206121 2.546351 18 C 1.376179 5.981981 7.749341 6.861574 4.432246 19 C 6.845844 5.213178 5.191353 14.210652 3.864400 20 C 6.826390 4.720845 5.237950 13.559327 3.841438 21 C 6.047917 2.196903 1.322916 12.271522 3.592769 22 C 2.313635 6.461946 7.933925 7.770541 4.805815 23 C 7.388281 5.367057 5.445416 14.481189 4.329587 24 C 2.452006 6.698615 8.599602 5.392200 5.541391 25 C 6.393936 1.322884 1.352374 11.729625 4.116152 26 C 3.740935 7.871570 9.663090 4.830548 6.827410 27 C 2.827271 6.512013 8.592596 4.832112 5.603644 28 C 4.874853 8.731711 10.591249 3.508916 7.926341 29 C 4.211896 7.523710 9.620646 3.510232 6.895713 30 C 5.068025 8.580335 10.576075 2.591131 7.960856 31 C 6.462643 9.712767 11.714678 1.162478 9.278436 32 H 3.327775 4.960951 6.080587 10.932832 2.142673 33 H 2.957536 2.728605 4.163991 9.442384 2.158854 34 H 4.052706 3.300425 3.916869 11.098584 2.193349 35 H 2.786643 5.283343 7.156316 9.301362 2.825791 36 H 4.056745 5.498589 6.956645 11.050945 2.763864 37 H 3.253718 6.380986 7.967309 10.130963 3.498647 38 H 3.779317 1.924602 4.053498 9.705158 1.932046 39 H 5.262974 3.549456 4.946764 11.503296 2.706995 40 H 7.578358 6.047563 5.742859 15.050589 4.727330 41 H 7.568411 5.299454 5.827927 13.969148 4.711576 42 H 6.398540 3.226009 2.151714 12.878696 4.001149 43 H 3.357428 7.319001 8.674754 7.741897 5.824655 44 H 7.098086 2.102356 2.148974 11.892331 4.950477 45 H 4.104286 8.276811 9.910784 5.632042 7.117891 46 H 2.445605 5.776125 7.936656 5.652445 4.823389 47 H 5.841746 9.677706 11.461558 3.490394 8.904956 48 H 4.841540 7.667958 9.824929 3.492912 7.224414 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069020 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822146 4.485580 17 C 3.566687 3.637828 1.396221 3.624632 4.913290 18 C 3.671562 4.440627 5.902386 4.274315 2.218422 19 C 4.436257 4.400037 2.450182 4.840662 5.823007 20 C 4.740657 4.802539 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604559 6.108629 5.428067 22 C 3.911239 4.570737 6.186444 4.755029 2.436640 23 C 5.068377 5.084471 2.796288 5.178000 6.524049 24 C 4.936318 5.562512 7.038340 5.324939 3.581464 25 C 5.633628 3.474077 4.211847 6.558670 6.141967 26 C 6.165917 6.696805 8.332071 6.600570 4.727168 27 C 5.215387 5.817278 7.052348 5.366732 4.118162 28 C 7.356755 7.825356 9.435241 7.674179 5.974063 29 C 6.577237 7.084524 8.321775 6.637820 5.503193 30 C 7.538502 7.999606 9.435865 7.695183 6.303438 31 C 8.912709 9.321971 10.734805 9.000613 7.713840 32 H 1.094529 2.815321 2.630517 2.150944 2.107914 33 H 2.798943 1.093116 3.463061 4.145815 2.576954 34 H 2.761208 1.090013 2.831089 4.230372 3.117174 35 H 2.163892 4.179223 3.540488 1.090952 2.740791 36 H 2.170751 4.235655 2.695546 1.093017 3.440418 37 H 2.163321 4.699204 4.010185 1.093050 2.718603 38 H 3.219250 2.407957 2.730384 3.777448 3.744232 39 H 3.755432 3.871269 2.129542 3.635114 4.939403 40 H 5.147265 5.084136 3.426236 5.618055 6.463666 41 H 5.624589 5.710975 3.426277 5.385976 7.023882 42 H 5.083039 2.871314 3.912423 6.384230 5.611320 43 H 4.945782 5.447434 7.187879 5.796370 3.496763 44 H 6.481320 4.457014 5.009794 7.273816 6.979393 45 H 6.352776 6.869938 8.599338 6.909122 4.857629 46 H 4.561160 5.220610 6.206740 4.603903 3.709166 47 H 8.296818 8.726542 10.419206 8.650248 6.871339 48 H 7.040625 7.519420 8.571986 6.966019 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636841 6.811438 0.000000 19 C 1.384533 2.782557 7.995431 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733838 4.287321 6.818545 4.491411 4.968065 22 C 6.653074 7.288285 1.372840 8.005443 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910821 7.791060 1.469612 9.261220 9.159367 25 C 4.869839 4.320251 7.246774 5.536078 5.045447 26 C 9.122217 9.148235 2.509674 10.487172 10.513422 27 C 8.110662 7.571625 2.480084 9.410865 8.942291 28 C 10.317355 10.141865 3.778320 11.674594 11.519786 29 C 9.431104 8.739461 3.759510 10.714069 10.099498 30 C 10.461358 9.964249 4.270471 11.783230 11.337537 31 C 11.806506 11.181529 5.699104 13.113773 12.544879 32 H 2.737059 3.849678 4.306280 3.965774 4.815738 33 H 4.135069 4.487944 3.618200 5.466190 5.743630 34 H 2.891709 4.126895 4.774090 4.169124 5.121120 35 H 4.555599 3.838183 4.085093 5.574603 4.989614 36 H 3.359763 2.996234 5.340807 4.140532 3.838755 37 H 4.536611 4.625544 4.294858 5.497355 5.570180 38 H 4.016868 2.900672 4.922066 5.071813 4.220005 39 H 3.351165 1.084190 6.602253 3.866676 2.148880 40 H 2.152527 3.865917 8.647428 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662441 4.779937 7.091280 4.347814 5.340066 43 H 7.571431 8.327539 2.219110 8.913144 9.580145 44 H 5.756533 4.869181 7.952474 6.317573 5.499388 45 H 9.245042 9.539778 2.743337 10.612902 10.879461 46 H 7.347878 6.611958 2.666417 8.602749 7.970705 47 H 11.248743 11.171919 4.654449 12.614968 12.548747 48 H 9.771347 8.822320 4.627364 10.999188 10.148683 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035091 8.843289 0.000000 24 C 7.812750 2.537657 9.795542 0.000000 25 C 2.088219 7.656707 5.589192 7.941014 0.000000 26 C 8.862140 3.026626 11.096589 1.402549 9.064176 27 C 7.970286 3.773519 9.753604 1.402124 7.743889 28 C 9.899366 4.409308 12.200115 2.423995 9.888172 29 C 9.106700 4.955323 10.987205 2.424556 8.688662 30 C 10.014730 5.216018 12.155836 2.801070 9.721344 31 C 11.241196 6.621025 13.425784 4.229722 10.797907 32 H 4.930324 4.212155 4.836418 5.685529 6.023369 33 H 3.204260 3.815490 6.126465 4.642697 3.869749 34 H 2.645210 4.589946 5.111003 6.037938 4.133857 35 H 6.389535 4.861614 5.729202 4.885453 6.511141 36 H 6.128656 5.779461 4.317197 6.388262 6.558666 37 H 6.990749 4.636526 5.931937 5.351998 7.578436 38 H 3.677780 5.656126 5.121142 5.612106 3.142316 39 H 4.678423 7.270158 3.372959 7.412483 4.269602 40 H 4.999981 8.506780 2.161903 9.977067 6.282067 41 H 5.756037 9.426840 2.144175 9.832053 5.514572 42 H 1.081217 6.932739 5.129903 8.201145 3.147973 43 H 7.601872 1.080651 9.814571 2.947167 8.461392 44 H 3.133819 8.477063 6.176573 8.506097 1.081398 45 H 9.018536 2.730277 11.340665 2.164136 9.447404 46 H 7.359854 4.036577 8.847559 2.145799 7.026709 47 H 10.755746 5.070228 13.190913 3.407444 10.804853 48 H 9.430247 5.897189 11.140184 3.408207 8.785325 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716678 3.717465 2.451684 2.452103 1.428653 32 H 6.805283 6.136961 8.072391 7.515523 8.387991 33 H 5.722979 4.951057 6.823969 6.188728 7.029357 34 H 7.064716 6.497832 8.284428 7.805287 8.616571 35 H 6.221870 4.672632 7.160948 5.858486 7.009828 36 H 7.681659 6.353239 8.739105 7.592260 8.704858 37 H 6.510067 5.542046 7.606025 6.792082 7.733687 38 H 6.935820 5.266512 7.790147 6.342458 7.536068 39 H 8.799225 7.013729 9.684895 8.089079 9.373513 40 H 11.144195 10.235132 12.380567 11.565760 12.578995 41 H 11.211396 9.484439 12.144828 10.563669 11.854744 42 H 9.182165 8.519845 10.299938 9.712321 10.546029 43 H 2.919662 4.319352 4.254878 5.319407 5.297121 44 H 9.628433 8.158940 10.340776 8.982292 10.048122 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346594 3.260661 0.000000 34 H 9.978187 2.602802 1.779958 0.000000 35 H 8.251228 3.058822 4.252123 4.736965 0.000000 36 H 9.983271 2.498962 4.712839 4.525492 1.776459 37 H 9.042106 2.476303 4.854056 4.871680 1.774444 38 H 8.703398 4.031756 2.589329 3.459931 3.477958 39 H 10.522055 4.307738 4.524257 4.585401 3.528853 40 H 13.936286 4.492665 6.144199 4.648947 6.446959 41 H 12.999041 5.794680 6.597296 6.122058 5.549810 42 H 11.818859 4.889795 3.589307 2.545016 6.822217 43 H 6.631458 5.145560 4.654389 5.370166 5.918758 44 H 11.027775 6.955234 4.763434 5.186012 7.107031 45 H 4.580329 6.837424 5.915350 7.075621 6.690427 46 H 4.597039 5.568306 4.474461 5.998714 3.809642 47 H 2.673510 8.950712 7.707110 9.120075 8.182342 48 H 2.674385 8.044781 6.687219 8.335684 6.072863 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978525 4.812848 0.000000 39 H 3.147072 4.691989 2.415593 0.000000 40 H 4.946912 6.145436 6.049638 4.949997 0.000000 41 H 4.506568 6.274907 4.770416 2.500500 4.298467 42 H 6.392507 7.163945 4.507647 5.346095 4.635651 43 H 6.816075 5.598826 6.649534 8.330691 9.346445 44 H 7.242018 8.324909 3.666386 4.653235 7.098189 45 H 7.995475 6.727396 7.455556 9.302906 11.180913 46 H 5.518103 4.924057 4.365813 5.997859 9.479429 47 H 9.726751 8.522586 8.816968 10.741548 13.283001 48 H 7.835545 7.201507 6.436717 8.065945 11.908749 41 42 43 44 45 41 H 0.000000 42 H 6.217499 0.000000 43 H 10.472023 7.596057 0.000000 44 H 5.778455 4.165007 9.283874 0.000000 45 H 11.649221 9.215872 2.257400 10.094241 0.000000 46 H 8.466186 7.973270 4.789502 7.416743 4.295727 47 H 13.195569 11.109037 4.704658 11.264497 2.453954 48 H 10.508273 10.125145 6.341311 8.960218 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469731179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2961 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1523 411. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000364 -0.000002544 -0.000001679 2 9 0.000000529 -0.000001868 -0.000000173 3 9 0.000000119 0.000001158 0.000000458 4 8 -0.000000070 0.000001044 0.000000426 5 7 -0.000000195 -0.000000857 0.000002206 6 7 0.000000448 -0.000000040 -0.000001326 7 7 0.000000489 0.000000391 0.000002994 8 7 -0.000000031 -0.000000699 0.000004836 9 7 -0.000000019 0.000002090 -0.000000708 10 6 0.000000169 0.000000160 0.000000037 11 6 -0.000000068 -0.000000377 -0.000001145 12 6 0.000000170 -0.000000973 0.000001282 13 6 0.000000010 0.000000367 0.000000114 14 6 -0.000000016 0.000000692 -0.000002373 15 6 0.000000235 -0.000000877 -0.000001189 16 6 -0.000000458 -0.000000754 -0.000000198 17 6 -0.000000449 0.000001541 0.000000412 18 6 -0.000000232 -0.000001016 -0.000001734 19 6 0.000000453 -0.000000347 0.000000183 20 6 -0.000000511 0.000001799 0.000000757 21 6 0.000000053 -0.000001305 0.000003391 22 6 0.000000703 -0.000002220 -0.000001506 23 6 -0.000000437 0.000000897 -0.000000098 24 6 0.000000245 -0.000000271 -0.000001141 25 6 -0.000000567 -0.000000286 0.000004305 26 6 0.000000271 -0.000001159 -0.000001324 27 6 -0.000000187 0.000001026 -0.000000986 28 6 0.000000318 -0.000000480 -0.000001194 29 6 -0.000000260 0.000001591 -0.000000619 30 6 0.000000105 0.000000960 -0.000001074 31 6 -0.000001016 0.000001151 -0.000000424 32 1 0.000000212 -0.000000979 -0.000001613 33 1 0.000000147 -0.000001225 0.000001194 34 1 0.000000323 -0.000002013 0.000000771 35 1 -0.000000231 0.000001668 -0.000001928 36 1 -0.000000105 0.000001309 -0.000002157 37 1 -0.000000053 0.000000623 -0.000003188 38 1 -0.000000368 0.000001353 0.000001432 39 1 -0.000000425 0.000002324 0.000000740 40 1 0.000000173 -0.000001173 -0.000000275 41 1 -0.000000591 0.000002833 0.000000741 42 1 0.000000367 -0.000002357 0.000002849 43 1 0.000000673 -0.000003068 -0.000001786 44 1 -0.000000297 0.000000919 0.000004958 45 1 0.000000460 -0.000002058 -0.000001887 46 1 -0.000000202 0.000001495 -0.000000525 47 1 0.000000244 -0.000001019 -0.000001526 48 1 -0.000000497 0.000002575 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000100 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 3.09D-11 DEPred=-2.86D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.14333392D-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: 0.40186 0.59814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.394471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706917 2.571203 2 9 0 -3.564563 -1.105309 1.741173 3 9 0 -7.000140 -1.093520 -1.430073 4 8 0 -0.861771 0.275481 -1.258437 5 7 0 -2.122298 2.034146 0.721357 6 7 0 1.547172 -1.025371 0.236488 7 7 0 -1.818826 2.733222 -0.392186 8 7 0 -3.501148 3.733175 0.724250 9 7 0 8.640337 0.951427 -1.672323 10 6 0 -1.551566 -0.214003 -0.138222 11 6 0 -0.886397 -1.566807 0.263279 12 6 0 -1.423454 0.801866 1.019785 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518191 -0.931499 15 6 0 0.476646 -1.387765 0.874397 16 6 0 -3.962203 -0.885172 0.468911 17 6 0 -3.505776 -0.253417 -1.770219 18 6 0 2.647599 -0.971235 1.061108 19 6 0 -5.297948 -1.106799 0.179776 20 6 0 -4.837870 -0.462830 -2.111782 21 6 0 -3.127347 2.640806 1.370089 22 6 0 2.399823 -1.308862 2.368513 23 6 0 -5.713308 -0.886413 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675506 3.740230 -0.346816 26 6 0 5.121649 -0.596153 1.253087 27 6 0 4.007543 -0.140613 -0.839269 28 6 0 6.330158 -0.206267 0.701557 29 6 0 5.211343 0.250916 -1.402117 30 6 0 6.381968 0.221145 -0.632891 31 6 0 7.627022 0.623702 -1.206333 32 1 0 -1.531042 -2.011385 1.027986 33 1 0 -0.364663 1.030349 1.166960 34 1 0 -1.837360 0.404581 1.946593 35 1 0 -0.144506 -2.104964 -1.696928 36 1 0 -1.792996 -2.678373 -1.366034 37 1 0 -0.405639 -3.485389 -0.613004 38 1 0 -1.054406 1.230722 -1.320762 39 1 0 -2.797412 0.069848 -2.524666 40 1 0 -5.986398 -1.439280 0.947418 41 1 0 -5.196567 -0.303456 -3.122334 42 1 0 -3.541974 2.262172 2.294076 43 1 0 3.082639 -1.341137 3.205488 44 1 0 -2.695527 4.502739 -1.113367 45 1 0 5.102668 -0.932018 2.284625 46 1 0 3.095831 -0.119911 -1.425680 47 1 0 7.237117 -0.232967 1.296014 48 1 0 5.251783 0.581304 -2.434653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065158 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119298 4.802162 7 N 5.923248 4.725795 6.524353 2.776119 1.349364 8 N 7.145677 4.944601 6.338851 4.780482 2.188135 9 N 9.346871 12.839069 15.775456 9.535106 11.078641 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662772 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964929 4.387512 5.647979 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651440 21 C 5.946707 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128635 5.859898 23 C 7.488703 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122761 5.182873 6.602913 25 C 7.064440 5.350641 6.575792 4.015616 2.087523 26 C 4.701110 8.714800 12.425155 6.547427 7.725023 27 C 4.970870 8.057674 11.064636 4.905002 6.688803 28 C 6.075239 9.989724 13.528781 7.469773 8.744362 29 C 6.288260 9.419986 12.285300 6.074863 7.840366 30 C 6.762082 10.311602 13.470139 7.270901 8.800199 31 C 8.186766 11.701660 14.729317 8.496092 10.037659 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271458 3.889745 7.435385 2.588337 2.072547 34 H 3.395940 2.303301 6.348266 3.352709 2.058610 35 H 4.378569 4.951428 6.934980 2.524532 5.185750 36 H 4.785602 3.907393 5.443364 3.099034 5.164637 37 H 3.825299 4.602796 7.062300 3.843017 5.932344 38 H 5.198616 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850978 3.412644 6.090063 4.873477 2.130944 43 H 2.446807 6.810662 11.100097 6.172393 6.682425 44 H 7.999590 6.352466 7.067398 4.610143 3.128699 45 H 4.432395 8.685980 12.661083 7.041723 7.965053 46 H 4.899611 7.440485 10.142809 3.980818 6.039752 47 H 6.775535 10.845987 14.521418 8.507392 9.647211 48 H 7.111893 9.900007 12.406604 6.233181 8.151578 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686797 12.684532 0.000000 10 C 3.225043 2.970196 4.486084 10.372395 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418718 1.545763 13 C 4.665270 3.410804 4.381638 11.814028 1.533405 14 C 3.019228 5.375893 7.007239 10.087744 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516058 4.292823 4.648322 12.914410 2.574927 17 C 5.491363 3.696591 4.702692 12.206116 2.546351 18 C 1.376179 5.981974 7.749325 6.861573 4.432243 19 C 6.845839 5.213175 5.191366 14.210642 3.864400 20 C 6.826389 4.720846 5.237973 13.559325 3.841438 21 C 6.047896 2.196903 1.322916 12.271457 3.592774 22 C 2.313636 6.461958 7.933927 7.770538 4.805820 23 C 7.388278 5.367057 5.445436 14.481184 4.329588 24 C 2.452006 6.698596 8.599571 5.392199 5.541384 25 C 6.393919 1.322884 1.352374 11.729564 4.116152 26 C 3.740934 7.871585 9.663094 4.830547 6.827413 27 C 2.827273 6.511941 8.592512 4.832112 5.603619 28 C 4.874852 8.731713 10.591238 3.508915 7.926340 29 C 4.211898 7.523635 9.620555 3.510232 6.895688 30 C 5.068025 8.580296 10.576019 2.591131 7.960842 31 C 6.462643 9.712721 11.714613 1.162478 9.278421 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957512 2.728608 4.163989 9.442340 2.158854 34 H 4.052688 3.300425 3.916868 11.098546 2.193349 35 H 2.786645 5.283346 7.156327 9.301375 2.825795 36 H 4.056749 5.498582 6.956653 11.050958 2.763861 37 H 3.253735 6.380986 7.967314 10.131000 3.498647 38 H 3.779311 1.924603 4.053504 9.705135 1.932045 39 H 5.262973 3.549460 4.946783 11.503294 2.706995 40 H 7.578352 6.047560 5.742871 15.050578 4.727331 41 H 7.568412 5.299458 5.827953 13.969150 4.711577 42 H 6.398517 3.226009 2.151714 12.878628 4.001155 43 H 3.357428 7.319017 8.674758 7.741892 5.824661 44 H 7.098071 2.102355 2.148974 11.892269 4.950476 45 H 4.104282 8.276858 9.910825 5.632042 7.117904 46 H 2.445609 5.776013 7.936536 5.652445 4.823349 47 H 5.841744 9.677727 11.461568 3.490393 8.904962 48 H 4.841543 7.667850 9.824803 3.492912 7.224380 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570742 6.186446 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562492 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165915 6.696809 8.332073 6.600562 4.727166 27 C 5.215390 5.817222 7.052331 5.366763 4.118163 28 C 7.356754 7.825350 9.435241 7.674176 5.974062 29 C 6.577240 7.084468 8.321758 6.637850 5.503194 30 C 7.538502 7.999574 9.435856 7.695197 6.303438 31 C 8.912710 9.321934 10.734795 9.000629 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447442 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352770 6.869966 8.599347 6.909096 4.857625 46 H 4.561165 5.220527 6.206714 4.603954 3.709169 47 H 8.296816 8.726549 10.419210 8.650237 6.871338 48 H 7.040630 7.519346 8.571962 6.966063 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811439 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818528 4.491425 4.968086 22 C 6.653073 7.288289 1.372840 8.005440 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791059 1.469612 9.261213 9.159367 25 C 4.869840 4.320259 7.246764 5.536080 5.045457 26 C 9.122216 9.148240 2.509674 10.487170 10.513426 27 C 8.110644 7.571614 2.480084 9.410851 8.942284 28 C 10.317352 10.141869 3.778319 11.674591 11.519790 29 C 9.431086 8.739451 3.759510 10.714055 10.099492 30 C 10.461347 9.964246 4.270470 11.783221 11.337535 31 C 11.806493 11.181525 5.699103 13.113763 12.544877 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487946 3.618185 5.466190 5.743632 34 H 2.891706 4.126895 4.774077 4.169122 5.121120 35 H 4.555608 3.838194 4.085089 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294867 5.497352 5.570176 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779958 7.091258 4.347836 5.340091 43 H 7.571430 8.327544 2.219110 8.913140 9.580148 44 H 5.756532 4.869187 7.952467 6.317573 5.499396 45 H 9.245047 9.539788 2.743336 10.612904 10.879468 46 H 7.347853 6.611939 2.666417 8.602730 7.970693 47 H 11.248744 11.171927 4.654449 12.614968 12.548754 48 H 9.771324 8.822305 4.627364 10.999170 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035110 8.843288 0.000000 24 C 7.812719 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589198 7.940990 0.000000 26 C 8.862140 3.026626 11.096590 1.402549 9.064189 27 C 7.970208 3.773517 9.753595 1.402124 7.743810 28 C 9.899352 4.409307 12.200116 2.423994 9.888170 29 C 9.106616 4.955320 10.987197 2.424555 8.688576 30 C 10.014677 5.216016 12.155832 2.801069 9.721297 31 C 11.241135 6.621022 13.425779 4.229721 10.797851 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642671 3.869750 34 H 2.645209 4.589948 5.111003 6.037917 4.133856 35 H 6.389544 4.861604 5.729215 4.885455 6.511149 36 H 6.128665 5.779458 4.317201 6.388267 6.558665 37 H 6.990753 4.636521 5.931934 5.352017 7.578437 38 H 3.677785 5.656141 5.121140 5.612101 3.142318 39 H 4.678440 7.270165 3.372959 7.412484 4.269613 40 H 4.999993 8.506775 2.161903 9.977060 6.282068 41 H 5.756059 9.426843 2.144175 9.832056 5.514584 42 H 1.081217 6.932732 5.129928 8.201109 3.147972 43 H 7.601873 1.080651 9.814570 2.947165 8.461404 44 H 3.133818 8.477074 6.176577 8.506075 1.081398 45 H 9.018570 2.730278 11.340669 2.164135 9.447453 46 H 7.359744 4.036574 8.847546 2.145799 7.026589 47 H 10.755751 5.070228 13.190916 3.407444 10.804873 48 H 9.430134 5.897186 11.140173 3.408207 8.785202 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722984 4.950989 6.823962 6.188660 7.029317 34 H 7.064716 6.497781 8.284419 7.805234 8.616539 35 H 6.221855 4.672661 7.160940 5.858515 7.009837 36 H 7.681650 6.353263 8.739101 7.592285 8.704868 37 H 6.510061 5.542102 7.606029 6.792139 7.733718 38 H 6.935836 5.266472 7.790155 6.342417 7.536051 39 H 8.799233 7.013720 9.684901 8.089070 9.373512 40 H 11.144192 10.235118 12.380563 11.565746 12.578985 41 H 11.211402 9.484436 12.144834 10.563667 11.854746 42 H 9.182158 8.519767 10.299918 9.712237 10.545973 43 H 2.919663 4.319347 4.254877 5.319402 5.297117 44 H 9.628449 8.158860 10.340778 8.982203 10.048075 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346551 3.260659 0.000000 34 H 9.978150 2.602799 1.779958 0.000000 35 H 8.251239 3.058822 4.252118 4.736963 0.000000 36 H 9.983283 2.498965 4.712835 4.525491 1.776459 37 H 9.042141 2.476301 4.854053 4.871676 1.774444 38 H 8.703377 4.031756 2.589335 3.459933 3.477962 39 H 10.522053 4.307732 4.524260 4.585401 3.528863 40 H 13.936275 4.492660 6.144198 4.648945 6.446969 41 H 12.999043 5.794674 6.597300 6.122059 5.549823 42 H 11.818795 4.889798 3.589301 2.545015 6.822227 43 H 6.631453 5.145561 4.654399 5.370170 5.918748 44 H 11.027719 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837418 5.915384 7.075645 6.690395 46 H 4.597039 5.568313 4.474360 5.998641 3.809698 47 H 2.673509 8.950711 7.707119 9.120080 8.182324 48 H 2.674384 8.044788 6.687131 8.335616 6.072907 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635672 43 H 6.816071 5.598819 6.649551 8.330698 9.346440 44 H 7.242015 8.324911 3.666386 4.653243 7.098188 45 H 7.995451 6.727362 7.455590 9.302918 11.180913 46 H 5.518144 4.924142 4.365740 5.997841 9.479410 47 H 9.726739 8.522577 8.816987 10.741558 13.282999 48 H 7.835582 7.201584 6.436654 8.065930 11.908731 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596051 0.000000 44 H 5.778466 4.165007 9.283888 0.000000 45 H 11.649228 9.215898 2.257407 10.094294 0.000000 46 H 8.466179 7.973165 4.789497 7.416620 4.295727 47 H 13.195577 11.109035 4.704659 11.264521 2.453955 48 H 10.508269 10.125036 6.341305 8.960088 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473873944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002522 -0.000001720 2 9 0.000000372 -0.000001870 -0.000000287 3 9 -0.000000215 0.000001117 0.000000326 4 8 -0.000000230 0.000001139 0.000000505 5 7 -0.000000014 -0.000000799 0.000002569 6 7 0.000000115 -0.000000180 -0.000001203 7 7 -0.000000140 0.000000304 0.000003054 8 7 -0.000000034 -0.000000928 0.000004443 9 7 -0.000000326 0.000001945 -0.000000607 10 6 -0.000000014 0.000000050 0.000000200 11 6 0.000000082 -0.000000298 -0.000001316 12 6 0.000000188 -0.000001086 0.000001136 13 6 -0.000000065 0.000000340 0.000000155 14 6 -0.000000061 0.000000862 -0.000002257 15 6 0.000000260 -0.000000857 -0.000001353 16 6 0.000000076 -0.000000629 -0.000000082 17 6 -0.000000302 0.000001586 0.000000517 18 6 0.000000155 -0.000000987 -0.000001434 19 6 0.000000084 -0.000000401 0.000000003 20 6 -0.000000400 0.000001861 0.000000538 21 6 0.000000173 -0.000001485 0.000003237 22 6 0.000000521 -0.000002231 -0.000001595 23 6 -0.000000183 0.000000863 0.000000284 24 6 0.000000148 -0.000000347 -0.000001179 25 6 -0.000000193 0.000000262 0.000004242 26 6 0.000000274 -0.000001043 -0.000001450 27 6 -0.000000158 0.000000956 -0.000000826 28 6 0.000000140 -0.000000440 -0.000001340 29 6 -0.000000186 0.000001545 -0.000000615 30 6 -0.000000055 0.000000874 -0.000000936 31 6 -0.000000415 0.000001403 -0.000000652 32 1 0.000000276 -0.000001084 -0.000001587 33 1 0.000000177 -0.000001176 0.000001171 34 1 0.000000353 -0.000001994 0.000000806 35 1 -0.000000249 0.000001631 -0.000001933 36 1 -0.000000147 0.000001256 -0.000002196 37 1 0.000000013 0.000000566 -0.000003248 38 1 -0.000000299 0.000001255 0.000001501 39 1 -0.000000470 0.000002350 0.000000679 40 1 0.000000234 -0.000001179 -0.000000211 41 1 -0.000000575 0.000002845 0.000000748 42 1 0.000000352 -0.000002383 0.000002927 43 1 0.000000650 -0.000003040 -0.000001805 44 1 -0.000000377 0.000000978 0.000004989 45 1 0.000000459 -0.000002057 -0.000001778 46 1 -0.000000262 0.000001488 -0.000000612 47 1 0.000000237 -0.000001010 -0.000001489 48 1 -0.000000489 0.000002552 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001362 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 0.000000022 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -3.41D-11 DEPred=-4.39D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.63307001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76664 0.23336 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 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 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D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000011 0.000004 NO Predicted change in Energy=-3.343607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706908 2.571204 2 9 0 -3.564565 -1.105315 1.741170 3 9 0 -7.000137 -1.093522 -1.430082 4 8 0 -0.861770 0.275488 -1.258431 5 7 0 -2.122304 2.034146 0.721365 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818830 2.733226 -0.392176 8 7 0 -3.501160 3.733170 0.724257 9 7 0 8.640342 0.951409 -1.672330 10 6 0 -1.551566 -0.214000 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423458 0.801867 1.019790 13 6 0 -3.028293 -0.454898 -0.473744 14 6 0 -0.802939 -2.518186 -0.931500 15 6 0 0.476648 -1.387761 0.874397 16 6 0 -3.962203 -0.885175 0.468907 17 6 0 -3.505773 -0.253412 -1.770220 18 6 0 2.647600 -0.971232 1.061108 19 6 0 -5.297947 -1.106803 0.179770 20 6 0 -4.837867 -0.462827 -2.111785 21 6 0 -3.127358 2.640801 1.370095 22 6 0 2.399824 -1.308854 2.368513 23 6 0 -5.713306 -0.886414 -1.124684 24 6 0 3.942193 -0.567592 0.494659 25 6 0 -2.675514 3.740231 -0.346805 26 6 0 5.121648 -0.596139 1.253089 27 6 0 4.007548 -0.140630 -0.839276 28 6 0 6.330159 -0.206258 0.701559 29 6 0 5.211349 0.250894 -1.402126 30 6 0 6.381971 0.221136 -0.632896 31 6 0 7.627027 0.623689 -1.206339 32 1 0 -1.531040 -2.011384 1.027985 33 1 0 -0.364668 1.030351 1.166967 34 1 0 -1.837365 0.404578 1.946597 35 1 0 -0.144504 -2.104956 -1.696929 36 1 0 -1.792993 -2.678368 -1.366036 37 1 0 -0.405635 -3.485383 -0.613008 38 1 0 -1.054407 1.230729 -1.320755 39 1 0 -2.797409 0.069856 -2.524665 40 1 0 -5.986398 -1.439288 0.947410 41 1 0 -5.196562 -0.303450 -3.122337 42 1 0 -3.541986 2.262162 2.294079 43 1 0 3.082639 -1.341128 3.205488 44 1 0 -2.695534 4.502743 -1.113354 45 1 0 5.102665 -0.931989 2.284632 46 1 0 3.095838 -0.119938 -1.425690 47 1 0 7.237115 -0.232947 1.296019 48 1 0 5.251791 0.581268 -2.434666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065153 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802167 7 N 5.923242 4.725796 6.524353 2.776120 1.349364 8 N 7.145673 4.944600 6.338846 4.780481 2.188135 9 N 9.346871 12.839075 15.775455 9.535109 11.078657 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662767 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964929 4.387511 5.647983 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946703 3.789753 6.065029 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122761 5.182873 6.602921 25 C 7.064434 5.350641 6.575790 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547424 7.725023 27 C 4.970870 8.057680 11.064636 4.905008 6.688822 28 C 6.075239 9.989727 13.528781 7.469771 8.744366 29 C 6.288261 9.419993 12.285301 6.074868 7.840387 30 C 6.762082 10.311607 13.470139 7.270903 8.800212 31 C 8.186766 11.701666 14.729317 8.496095 10.037673 32 H 2.769124 2.337695 6.065936 3.302334 4.099990 33 H 3.271452 3.889745 7.435385 2.588337 2.072547 34 H 3.395936 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951427 6.934977 2.524533 5.185750 36 H 4.785604 3.907389 5.443361 3.099036 5.164637 37 H 3.825303 4.602795 7.062299 3.843017 5.932344 38 H 5.198611 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850975 3.412641 6.090057 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172389 6.682423 44 H 7.999584 6.352466 7.067397 4.610144 3.128699 45 H 4.432395 8.685981 12.661082 7.041717 7.965045 46 H 4.899611 7.440493 10.142810 3.980829 6.039779 47 H 6.775534 10.845989 14.521418 8.507389 9.647211 48 H 7.111893 9.900015 12.406605 6.233190 8.151605 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686812 12.684554 0.000000 10 C 3.225045 2.970196 4.486082 10.372399 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418730 1.545763 13 C 4.665272 3.410805 4.381635 11.814031 1.533405 14 C 3.019226 5.375894 7.007238 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648319 12.914414 2.574927 17 C 5.491363 3.696592 4.702688 12.206117 2.546351 18 C 1.376179 5.981976 7.749330 6.861573 4.432244 19 C 6.845840 5.213176 5.191363 14.210644 3.864400 20 C 6.826389 4.720847 5.237968 13.559325 3.841438 21 C 6.047902 2.196903 1.322915 12.271477 3.592773 22 C 2.313636 6.461954 7.933927 7.770538 4.805819 23 C 7.388279 5.367057 5.445432 14.481185 4.329588 24 C 2.452006 6.698602 8.599580 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729584 4.116152 26 C 3.740934 7.871582 9.663095 4.830547 6.827413 27 C 2.827273 6.511961 8.592536 4.832112 5.603625 28 C 4.874852 8.731715 10.591244 3.508915 7.926341 29 C 4.211897 7.523656 9.620581 3.510231 6.895695 30 C 5.068024 8.580308 10.576036 2.591131 7.960846 31 C 6.462643 9.712735 11.714633 1.162478 9.278425 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957519 2.728608 4.163989 9.442354 2.158854 34 H 4.052693 3.300425 3.916868 11.098558 2.193349 35 H 2.786644 5.283347 7.156326 9.301371 2.825795 36 H 4.056748 5.498584 6.956650 11.050954 2.763861 37 H 3.253732 6.380986 7.967312 10.130991 3.498647 38 H 3.779313 1.924604 4.053503 9.705142 1.932045 39 H 5.262973 3.549460 4.946780 11.503293 2.706995 40 H 7.578354 6.047561 5.742868 15.050581 4.727331 41 H 7.568411 5.299458 5.827948 13.969148 4.711577 42 H 6.398523 3.226009 2.151714 12.878649 4.001153 43 H 3.357428 7.319013 8.674757 7.741892 5.824659 44 H 7.098075 2.102355 2.148974 11.892288 4.950476 45 H 4.104283 8.276847 9.910817 5.632042 7.117901 46 H 2.445608 5.776042 7.936568 5.652445 4.823359 47 H 5.841744 9.677724 11.461569 3.490392 8.904961 48 H 4.841543 7.667880 9.824838 3.492912 7.224389 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562499 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696810 8.332073 6.600563 4.727167 27 C 5.215389 5.817237 7.052335 5.366755 4.118163 28 C 7.356754 7.825353 9.435241 7.674176 5.974062 29 C 6.577240 7.084484 8.321762 6.637842 5.503194 30 C 7.538502 7.999584 9.435858 7.695193 6.303438 31 C 8.912709 9.321945 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179223 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945782 5.447440 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352772 6.869961 8.599345 6.909102 4.857626 46 H 4.561164 5.220549 6.206720 4.603942 3.709169 47 H 8.296816 8.726550 10.419209 8.650239 6.871338 48 H 7.040629 7.519367 8.571968 6.966052 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287335 6.818533 4.491421 4.968081 22 C 6.653074 7.288288 1.372840 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159366 25 C 4.869839 4.320258 7.246767 5.536079 5.045455 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110649 7.571616 2.480084 9.410855 8.942285 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431091 8.739453 3.759510 10.714058 10.099493 30 C 10.461350 9.964246 4.270470 11.783223 11.337535 31 C 11.806497 11.181525 5.699103 13.113765 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891707 4.126895 4.774081 4.169122 5.121120 35 H 4.555606 3.838192 4.085089 5.574611 4.989624 36 H 3.359767 2.996230 5.340806 4.140536 3.838753 37 H 4.536607 4.625541 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662453 4.779953 7.091265 4.347830 5.340085 43 H 7.571431 8.327543 2.219110 8.913142 9.580147 44 H 5.756531 4.869186 7.952469 6.317573 5.499394 45 H 9.245047 9.539785 2.743336 10.612904 10.879466 46 H 7.347859 6.611943 2.666417 8.602734 7.970695 47 H 11.248745 11.171925 4.654449 12.614969 12.548752 48 H 9.771330 8.822308 4.627364 10.999175 10.148674 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812728 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589197 7.940998 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064188 27 C 7.970230 3.773518 9.753597 1.402124 7.743831 28 C 9.899359 4.409307 12.200116 2.423994 9.888174 29 C 9.106640 4.955321 10.987198 2.424555 8.688601 30 C 10.014694 5.216016 12.155832 2.801069 9.721312 31 C 11.241154 6.621022 13.425779 4.229721 10.797869 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642680 3.869750 34 H 2.645209 4.589948 5.111003 6.037924 4.133856 35 H 6.389543 4.861606 5.729211 4.885453 6.511149 36 H 6.128662 5.779459 4.317198 6.388265 6.558665 37 H 6.990751 4.636523 5.931933 5.352013 7.578437 38 H 3.677785 5.656137 5.121140 5.612103 3.142318 39 H 4.678437 7.270163 3.372959 7.412483 4.269611 40 H 4.999990 8.506778 2.161903 9.977062 6.282067 41 H 5.756054 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932734 5.129922 8.201120 3.147972 43 H 7.601874 1.080651 9.814571 2.947166 8.461401 44 H 3.133818 8.477071 6.176575 8.506082 1.081399 45 H 9.018563 2.730277 11.340668 2.164135 9.447442 46 H 7.359773 4.036574 8.847548 2.145799 7.026621 47 H 10.755753 5.070228 13.190915 3.407444 10.804871 48 H 9.430165 5.897187 11.140175 3.408207 8.785236 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722985 4.951008 6.823966 6.188680 7.029330 34 H 7.064718 6.497795 8.284424 7.805250 8.616549 35 H 6.221857 4.672653 7.160940 5.858507 7.009833 36 H 7.681651 6.353257 8.739101 7.592278 8.704865 37 H 6.510062 5.542089 7.606028 6.792126 7.733711 38 H 6.935833 5.266482 7.790154 6.342428 7.536057 39 H 8.799230 7.013721 9.684899 8.089072 9.373511 40 H 11.144193 10.235122 12.380565 11.565750 12.578988 41 H 11.211400 9.484436 12.144831 10.563666 11.854744 42 H 9.182163 8.519789 10.299926 9.712261 10.545990 43 H 2.919662 4.319348 4.254877 5.319403 5.297118 44 H 9.628447 8.158882 10.340780 8.982228 10.048090 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346564 3.260658 0.000000 34 H 9.978162 2.602798 1.779958 0.000000 35 H 8.251235 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498964 4.712835 4.525490 1.776459 37 H 9.042132 2.476301 4.854054 4.871676 1.774444 38 H 8.703383 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528861 40 H 13.936278 4.492661 6.144199 4.648946 6.446966 41 H 12.999041 5.794676 6.597300 6.122059 5.549820 42 H 11.818814 4.889795 3.589302 2.545015 6.822225 43 H 6.631454 5.145561 4.654396 5.370170 5.918749 44 H 11.027737 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837419 5.915377 7.075641 6.690401 46 H 4.597039 5.568311 4.474387 5.998660 3.809683 47 H 2.673509 8.950711 7.707119 9.120081 8.182327 48 H 2.674384 8.044787 6.687156 8.335635 6.072896 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946918 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635666 43 H 6.816072 5.598821 6.649547 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098187 45 H 7.995456 6.727370 7.455582 9.302914 11.180914 46 H 5.518133 4.924123 4.365759 5.997844 9.479415 47 H 9.726741 8.522579 8.816983 10.741555 13.283001 48 H 7.835572 7.201566 6.436671 8.065933 11.908736 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778464 4.165007 9.283884 0.000000 45 H 11.649226 9.215893 2.257405 10.094282 0.000000 46 H 8.466180 7.973193 4.789498 7.416652 4.295727 47 H 13.195574 11.109038 4.704658 11.264518 2.453955 48 H 10.508269 10.125066 6.341306 8.960124 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472535047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2243 2048. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000002517 -0.000001707 2 9 0.000000357 -0.000001849 -0.000000366 3 9 -0.000000261 0.000001113 0.000000317 4 8 -0.000000236 0.000001165 0.000000495 5 7 -0.000000078 -0.000000836 0.000002663 6 7 0.000000188 -0.000000148 -0.000001185 7 7 -0.000000093 0.000000260 0.000003003 8 7 0.000000028 -0.000000948 0.000004483 9 7 -0.000000409 0.000001933 -0.000000564 10 6 -0.000000048 0.000000037 0.000000187 11 6 0.000000022 -0.000000291 -0.000001323 12 6 0.000000168 -0.000001085 0.000001129 13 6 -0.000000138 0.000000327 0.000000161 14 6 -0.000000068 0.000000853 -0.000002254 15 6 0.000000256 -0.000000876 -0.000001357 16 6 0.000000151 -0.000000624 -0.000000060 17 6 -0.000000225 0.000001578 0.000000597 18 6 0.000000111 -0.000000984 -0.000001435 19 6 0.000000156 -0.000000396 0.000000089 20 6 -0.000000356 0.000001880 0.000000485 21 6 0.000000209 -0.000001446 0.000003184 22 6 0.000000553 -0.000002243 -0.000001622 23 6 -0.000000238 0.000000855 0.000000267 24 6 0.000000156 -0.000000356 -0.000001156 25 6 -0.000000292 0.000000313 0.000004248 26 6 0.000000193 -0.000001082 -0.000001453 27 6 -0.000000220 0.000000942 -0.000000757 28 6 0.000000113 -0.000000541 -0.000001107 29 6 -0.000000412 0.000001571 -0.000000735 30 6 -0.000000205 0.000000826 -0.000000857 31 6 0.000000080 0.000001554 -0.000000880 32 1 0.000000276 -0.000001081 -0.000001592 33 1 0.000000187 -0.000001168 0.000001170 34 1 0.000000358 -0.000001995 0.000000802 35 1 -0.000000241 0.000001637 -0.000001937 36 1 -0.000000141 0.000001257 -0.000002195 37 1 0.000000015 0.000000564 -0.000003244 38 1 -0.000000290 0.000001237 0.000001496 39 1 -0.000000481 0.000002338 0.000000673 40 1 0.000000214 -0.000001176 -0.000000213 41 1 -0.000000587 0.000002841 0.000000734 42 1 0.000000367 -0.000002378 0.000002917 43 1 0.000000634 -0.000003043 -0.000001821 44 1 -0.000000368 0.000000967 0.000004983 45 1 0.000000476 -0.000002076 -0.000001812 46 1 -0.000000253 0.000001514 -0.000000604 47 1 0.000000297 -0.000001023 -0.000001499 48 1 -0.000000462 0.000002602 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000041 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 2.09D-11 DEPred=-3.34D-12 R=-6.26D+00 Trust test=-6.26D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.80880654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00001 -0.00001 -0.72512 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00001 0.00001 -0.98874 D11 1.09639 0.00000 0.00000 0.00001 0.00001 1.09640 D12 -3.12599 0.00000 0.00000 0.00001 0.00001 -3.12598 D13 2.10485 0.00000 0.00000 0.00002 0.00002 2.10487 D14 -2.09320 0.00000 0.00000 0.00002 0.00002 -2.09318 D15 -0.03240 0.00000 0.00000 0.00002 0.00002 -0.03238 D16 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00603 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00001 -0.00001 -3.10363 D19 0.04527 0.00000 0.00000 -0.00001 -0.00001 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00001 0.00001 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00001 0.00001 -0.91713 D31 1.24912 0.00000 0.00000 0.00001 0.00001 1.24913 D32 -2.98517 0.00000 0.00000 0.00001 0.00001 -2.98516 D33 -2.98773 0.00000 0.00000 0.00001 0.00001 -2.98772 D34 -0.82147 0.00000 0.00000 0.00001 0.00001 -0.82146 D35 1.22743 0.00000 0.00000 0.00001 0.00001 1.22744 D36 1.17938 0.00000 0.00000 0.00001 0.00001 1.17939 D37 -2.93754 0.00000 0.00000 0.00001 0.00001 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88863 D39 1.16920 0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 0.00000 0.00000 0.00001 0.00001 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00001 0.00001 -1.06800 D58 3.11316 -0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 -0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06367 0.00000 0.00000 0.00001 0.00001 1.06368 D62 -1.02609 0.00000 0.00000 0.00001 0.00001 -1.02608 D63 1.92640 0.00000 0.00000 0.00003 0.00003 1.92643 D64 -1.24223 0.00000 0.00000 0.00003 0.00003 -1.24220 D65 -2.17898 0.00000 0.00000 0.00003 0.00003 -2.17895 D66 0.93557 0.00000 0.00000 0.00003 0.00003 0.93560 D67 -0.11185 0.00000 0.00000 0.00003 0.00003 -0.11182 D68 3.00271 0.00000 0.00000 0.00003 0.00003 3.00274 D69 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04983 0.00000 0.00000 0.00007 0.00007 -3.04976 D90 0.09230 0.00000 0.00000 0.00007 0.00007 0.09238 D91 0.09599 0.00000 0.00000 0.00008 0.00008 0.09607 D92 -3.04505 0.00000 0.00000 0.00008 0.00008 -3.04497 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.566757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706953 2.571200 2 9 0 -3.564555 -1.105278 1.741187 3 9 0 -7.000153 -1.093513 -1.430037 4 8 0 -0.861772 0.275447 -1.258460 5 7 0 -2.122272 2.034148 0.721322 6 7 0 1.547164 -1.025376 0.236492 7 7 0 -1.818805 2.733205 -0.392235 8 7 0 -3.501097 3.733197 0.724214 9 7 0 8.640314 0.951503 -1.672290 10 6 0 -1.551563 -0.214017 -0.138235 11 6 0 -0.886404 -1.566820 0.263282 12 6 0 -1.423436 0.801866 1.019759 13 6 0 -3.028295 -0.454907 -0.473744 14 6 0 -0.802954 -2.518219 -0.931484 15 6 0 0.476641 -1.387780 0.874399 16 6 0 -3.962202 -0.885158 0.468924 17 6 0 -3.505784 -0.253443 -1.770219 18 6 0 2.647592 -0.971250 1.061110 19 6 0 -5.297950 -1.106779 0.179802 20 6 0 -4.837883 -0.462851 -2.111770 21 6 0 -3.127301 2.640832 1.370062 22 6 0 2.399821 -1.308893 2.368511 23 6 0 -5.713318 -0.886411 -1.124654 24 6 0 3.942182 -0.567591 0.494667 25 6 0 -2.675472 3.740224 -0.346865 26 6 0 5.121653 -0.596230 1.253069 27 6 0 4.007516 -0.140518 -0.839234 28 6 0 6.330159 -0.206324 0.701547 29 6 0 5.211313 0.251031 -1.402075 30 6 0 6.381951 0.221185 -0.632872 31 6 0 7.627002 0.623762 -1.206307 32 1 0 -1.531053 -2.011384 1.027994 33 1 0 -0.364642 1.030340 1.166926 34 1 0 -1.837340 0.404594 1.946574 35 1 0 -0.144508 -2.105009 -1.696914 36 1 0 -1.793007 -2.678393 -1.366023 37 1 0 -0.405666 -3.485418 -0.612975 38 1 0 -1.054404 1.230688 -1.320799 39 1 0 -2.797423 0.069804 -2.524675 40 1 0 -5.986399 -1.439244 0.947452 41 1 0 -5.196584 -0.303491 -3.122322 42 1 0 -3.541918 2.262217 2.294061 43 1 0 3.082639 -1.341172 3.205484 44 1 0 -2.695494 4.502723 -1.113428 45 1 0 5.102684 -0.932177 2.284581 46 1 0 3.095794 -0.119758 -1.425626 47 1 0 7.237129 -0.233085 1.295984 48 1 0 5.251740 0.581494 -2.434588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432681 0.000000 3 F 8.741816 4.675482 0.000000 4 O 4.602979 4.267238 6.291519 0.000000 5 N 5.065183 3.602264 6.180966 2.932819 0.000000 6 N 2.560107 5.329181 8.708535 3.119294 4.802135 7 N 5.923276 4.725789 6.524352 2.776119 1.349364 8 N 7.145700 4.944603 6.338874 4.780489 2.188135 9 N 9.346869 12.839043 15.775455 9.535090 11.078572 10 C 3.854565 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093496 6.361546 2.389613 3.834598 12 C 3.662795 2.956696 6.379164 2.404760 1.447742 13 C 5.009925 2.369910 4.134969 2.417234 2.905935 14 C 3.915642 4.094633 6.378371 2.813351 5.019603 15 C 1.747745 4.142752 7.829397 3.017741 4.299694 16 C 5.223072 1.351011 3.588678 3.734104 3.459971 17 C 6.249391 3.613731 3.609994 2.744526 3.654443 18 C 2.535796 6.250700 9.964926 4.387516 5.647962 19 C 6.529314 2.332935 2.342915 4.864034 4.499289 20 C 7.394563 4.108449 2.353276 4.133120 4.651447 21 C 5.946727 3.789758 6.065054 4.199620 1.341273 22 C 1.711199 6.000732 10.140753 5.128649 5.859905 23 C 7.488701 3.588611 1.338691 4.990523 4.983263 24 C 3.976586 7.628501 11.122759 5.182870 6.602880 25 C 7.064467 5.350638 6.575800 4.015619 2.087523 26 C 4.701109 8.714792 12.425157 6.547440 7.725030 27 C 4.970868 8.057642 11.064630 4.904971 6.688707 28 C 6.075238 9.989712 13.528783 7.469779 8.744352 29 C 6.288259 9.419954 12.285295 6.074832 7.840267 30 C 6.762080 10.311578 13.470138 7.270889 8.800141 31 C 8.186764 11.701635 14.729316 8.496077 10.037594 32 H 2.769121 2.337692 6.065926 3.302333 4.099990 33 H 3.271487 3.889741 7.435386 2.588339 2.072548 34 H 3.395958 2.303295 6.348264 3.352709 2.058610 35 H 4.378553 4.951437 6.934999 2.524536 5.185754 36 H 4.785593 3.907407 5.443372 3.099022 5.164636 37 H 3.825277 4.602795 7.062298 3.843018 5.932343 38 H 5.198642 4.597103 6.384808 0.976462 2.440522 39 H 6.457128 4.490756 4.496052 2.322140 3.853696 40 H 6.932512 2.570385 2.607620 5.836782 5.200680 41 H 8.350055 5.192312 2.596310 4.753920 5.448813 42 H 5.850992 3.412653 6.090092 4.873484 2.130943 43 H 2.446808 6.810653 11.100093 6.172409 6.682435 44 H 7.999618 6.352461 7.067403 4.610145 3.128698 45 H 4.432394 8.685982 12.661085 7.041749 7.965102 46 H 4.899608 7.440444 10.142798 3.980761 6.039611 47 H 6.775534 10.845981 14.521423 8.507408 9.647226 48 H 7.111891 9.899968 12.406597 6.233135 8.151443 6 7 8 9 10 6 N 0.000000 7 N 5.084484 0.000000 8 N 6.954627 2.253120 0.000000 9 N 7.606858 10.686730 12.684436 0.000000 10 C 3.225033 2.970194 4.486089 10.372374 0.000000 11 C 2.493217 4.448516 5.927838 10.042248 1.560042 12 C 3.574463 2.424895 3.605097 10.418665 1.545763 13 C 4.665265 3.410802 4.381651 11.814015 1.533405 14 C 3.019239 5.375891 7.007248 10.087769 2.549316 15 C 1.297800 4.884256 6.486090 8.865858 2.552795 16 C 5.516050 4.292819 4.648332 12.914393 2.574928 17 C 5.491362 3.696593 4.702713 12.206113 2.546351 18 C 1.376179 5.981965 7.749303 6.861572 4.432239 19 C 6.845833 5.213171 5.191381 14.210629 3.864400 20 C 6.826389 4.720848 5.237998 13.559326 3.841439 21 C 6.047866 2.196904 1.322915 12.271370 3.592780 22 C 2.313636 6.461973 7.933929 7.770536 4.805827 23 C 7.388276 5.367056 5.445458 14.481180 4.329588 24 C 2.452006 6.698569 8.599528 5.392198 5.541374 25 C 6.393896 1.322885 1.352374 11.729482 4.116153 26 C 3.740931 7.871602 9.663097 4.830547 6.827417 27 C 2.827277 6.511844 8.592399 4.832112 5.603586 28 C 4.874850 8.731714 10.591221 3.508915 7.926339 29 C 4.211900 7.523532 9.620430 3.510232 6.895655 30 C 5.068025 8.580243 10.575943 2.591131 7.960824 31 C 6.462643 9.712659 11.714525 1.162479 9.278401 32 H 3.327778 4.960945 6.080589 10.932838 2.142671 33 H 2.957478 2.728612 4.163986 9.442278 2.158854 34 H 4.052661 3.300425 3.916868 11.098492 2.193348 35 H 2.786650 5.283349 7.156340 9.301396 2.825799 36 H 4.056755 5.498574 6.956662 11.050979 2.763858 37 H 3.253759 6.380985 7.967319 10.131051 3.498646 38 H 3.779303 1.924604 4.053509 9.705105 1.932045 39 H 5.262974 3.549464 4.946805 11.503294 2.706994 40 H 7.578346 6.047556 5.742883 15.050564 4.727332 41 H 7.568414 5.299461 5.827982 13.969158 4.711578 42 H 6.398485 3.226009 2.151713 12.878536 4.001163 43 H 3.357429 7.319036 8.674762 7.741886 5.824669 44 H 7.098049 2.102355 2.148975 11.892184 4.950476 45 H 4.104276 8.276919 9.910878 5.632043 7.117921 46 H 2.445615 5.775862 7.936375 5.652446 4.823297 47 H 5.841742 9.677754 11.461580 3.490391 8.904968 48 H 4.841547 7.667704 9.824634 3.492913 7.224335 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069027 0.000000 15 C 1.504463 2.902752 3.869408 2.485250 0.000000 16 C 3.157133 3.097548 1.394963 3.822157 4.485573 17 C 3.566685 3.637833 1.396221 3.624636 4.913292 18 C 3.671561 4.440599 5.902379 4.274320 2.218421 19 C 4.436254 4.400036 2.450182 4.840673 5.823000 20 C 4.740654 4.802545 2.440861 4.679558 6.165781 21 C 4.893968 2.531337 3.604584 6.108643 5.428056 22 C 3.911239 4.570747 6.186449 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178010 6.524045 24 C 4.936318 5.562463 7.038329 5.324957 3.581464 25 C 5.633628 3.474077 4.211854 6.558675 6.141965 26 C 6.165912 6.696812 8.332077 6.600551 4.727164 27 C 5.215394 5.817146 7.052309 5.366805 4.118165 28 C 7.356753 7.825340 9.435241 7.674174 5.974061 29 C 6.577245 7.084391 8.321736 6.637892 5.503196 30 C 7.538504 7.999528 9.435844 7.695217 6.303438 31 C 8.912711 9.321884 10.734782 9.000652 7.713839 32 H 1.094529 2.815319 2.630507 2.150945 2.107915 33 H 2.798937 1.093116 3.463062 4.145807 2.576943 34 H 2.761200 1.090013 2.831087 4.230367 3.117157 35 H 2.163891 4.179222 3.540510 1.090952 2.740783 36 H 2.170751 4.235651 2.695549 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777446 3.744244 39 H 3.755428 3.871275 2.129541 3.635111 4.939408 40 H 5.147263 5.084136 3.426236 5.618069 6.463657 41 H 5.624586 5.710981 3.426277 5.385981 7.023884 42 H 5.083045 2.871313 3.912456 6.384249 5.611304 43 H 4.945783 5.447450 7.187885 5.796359 3.496764 44 H 6.481318 4.457013 5.009795 7.273819 6.979393 45 H 6.352763 6.870001 8.599358 6.909064 4.857619 46 H 4.561173 5.220415 6.206680 4.604023 3.709173 47 H 8.296813 8.726557 10.419217 8.650224 6.871336 48 H 7.040637 7.519245 8.571932 6.966123 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636828 6.811440 0.000000 19 C 1.384532 2.782557 7.995419 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733861 4.287359 6.818503 4.491440 4.968108 22 C 6.653069 7.288295 1.372841 8.005435 8.554125 23 C 2.367678 2.385500 8.642313 1.386614 1.385708 24 C 7.910803 7.791059 1.469612 9.261204 9.159368 25 C 4.869840 4.320269 7.246751 5.536083 5.045468 26 C 9.122214 9.148248 2.509674 10.487168 10.513433 27 C 8.110622 7.571603 2.480084 9.410834 8.942278 28 C 10.317347 10.141875 3.778319 11.674586 11.519797 29 C 9.431063 8.739440 3.759510 10.714037 10.099486 30 C 10.461332 9.964243 4.270470 11.783209 11.337536 31 C 11.806477 11.181521 5.699102 13.113751 12.544877 32 H 2.737048 3.849664 4.306280 3.965760 4.815723 33 H 4.135067 4.487949 3.618165 5.466189 5.743635 34 H 2.891703 4.126896 4.774056 4.169119 5.121120 35 H 4.555621 3.838210 4.085086 5.574629 4.989645 36 H 3.359781 2.996224 5.340809 4.140551 3.838753 37 H 4.536608 4.625539 4.294880 5.497350 5.570174 38 H 4.016865 2.900670 4.922072 5.071808 4.220002 39 H 3.351164 1.084190 6.602260 3.866676 2.148881 40 H 2.152527 3.865917 8.647413 1.083412 3.410465 41 H 3.841755 2.165524 8.915050 3.399937 1.084103 42 H 3.662476 4.779981 7.091228 4.347859 5.340119 43 H 7.571426 8.327550 2.219110 8.913134 9.580151 44 H 5.756531 4.869194 7.952456 6.317573 5.499404 45 H 9.245052 9.539801 2.743334 10.612906 10.879478 46 H 7.347821 6.611917 2.666417 8.602706 7.970680 47 H 11.248744 11.171938 4.654449 12.614968 12.548764 48 H 9.771294 8.822286 4.627365 10.999148 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035131 8.843287 0.000000 24 C 7.812675 2.537656 9.795536 0.000000 25 C 2.088218 7.656727 5.589205 7.940957 0.000000 26 C 8.862138 3.026626 11.096592 1.402549 9.064203 27 C 7.970101 3.773515 9.753586 1.402124 7.743702 28 C 9.899332 4.409307 12.200118 2.423994 9.888166 29 C 9.106502 4.955317 10.987188 2.424555 8.688459 30 C 10.014605 5.216014 12.155828 2.801069 9.721232 31 C 11.241054 6.621020 13.425775 4.229720 10.797776 32 H 4.930328 4.212155 4.836403 5.685532 6.023365 33 H 3.204252 3.815505 6.126467 4.642634 3.869751 34 H 2.645208 4.589946 5.111002 6.037885 4.133855 35 H 6.389555 4.861593 5.729233 4.885460 6.511157 36 H 6.128675 5.779454 4.317208 6.388274 6.558664 37 H 6.990757 4.636516 5.931932 5.352043 7.578439 38 H 3.677791 5.656160 5.121138 5.612094 3.142321 39 H 4.678460 7.270174 3.372959 7.412488 4.269626 40 H 5.000006 8.506768 2.161903 9.977050 6.282068 41 H 5.756083 9.426848 2.144175 9.832061 5.514599 42 H 1.081217 6.932722 5.129956 8.201060 3.147972 43 H 7.601874 1.080651 9.814569 2.947163 8.461419 44 H 3.133818 8.477088 6.176581 8.506045 1.081399 45 H 9.018614 2.730280 11.340673 2.164135 9.447516 46 H 7.359595 4.036570 8.847530 2.145799 7.026429 47 H 10.755757 5.070229 13.190921 3.407445 10.804897 48 H 9.429982 5.897183 11.140160 3.408207 8.785036 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426153 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136972 8.072389 7.515534 8.387996 33 H 5.722987 4.950894 6.823949 6.188567 7.029262 34 H 7.064714 6.497709 8.284405 7.805161 8.616492 35 H 6.221837 4.672702 7.160931 5.858555 7.009852 36 H 7.681639 6.353298 8.739096 7.592320 8.704884 37 H 6.510052 5.542178 7.606035 6.792215 7.733760 38 H 6.935856 5.266417 7.790164 6.342361 7.536028 39 H 8.799245 7.013711 9.684911 8.089062 9.373513 40 H 11.144187 10.235101 12.380556 11.565728 12.578972 41 H 11.211412 9.484436 12.144844 10.563668 11.854752 42 H 9.182148 8.519661 10.299889 9.712124 10.545896 43 H 2.919665 4.319342 4.254876 5.319395 5.297112 44 H 9.628469 8.158751 10.340778 8.982082 10.048011 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346492 3.260659 0.000000 34 H 9.978100 2.602796 1.779958 0.000000 35 H 8.251258 3.058822 4.252111 4.736960 0.000000 36 H 9.983302 2.498968 4.712829 4.525491 1.776459 37 H 9.042188 2.476298 4.854050 4.871671 1.774445 38 H 8.703349 4.031755 2.589340 3.459934 3.477966 39 H 10.522053 4.307725 4.524264 4.585402 3.528875 40 H 13.936261 4.492654 6.144198 4.648943 6.446985 41 H 12.999050 5.794665 6.597304 6.122060 5.549841 42 H 11.818709 4.889802 3.589295 2.545014 6.822239 43 H 6.631448 5.145561 4.654410 5.370172 5.918735 44 H 11.027643 6.955228 4.763436 5.186010 7.107047 45 H 4.580330 6.837409 5.915428 7.075673 6.690355 46 H 4.597039 5.568322 4.474223 5.998541 3.809774 47 H 2.673509 8.950708 7.707128 9.120082 8.182304 48 H 2.674384 8.044798 6.687011 8.335522 6.072969 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978503 4.812850 0.000000 39 H 3.147048 4.691983 2.415591 0.000000 40 H 4.946938 6.145433 6.049634 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500502 4.298466 42 H 6.392537 7.163954 4.507659 5.346135 4.635693 43 H 6.816067 5.598812 6.649573 8.330709 9.346431 44 H 7.242010 8.324912 3.666387 4.653254 7.098186 45 H 7.995420 6.727317 7.455634 9.302935 11.180912 46 H 5.518201 4.924256 4.365643 5.997820 9.479387 47 H 9.726725 8.522565 8.817012 10.741574 13.282996 48 H 7.835634 7.201687 6.436570 8.065914 11.908709 41 42 43 44 45 41 H 0.000000 42 H 6.217555 0.000000 43 H 10.472032 7.596042 0.000000 44 H 5.778478 4.165006 9.283907 0.000000 45 H 11.649239 9.215931 2.257415 10.094364 0.000000 46 H 8.466173 7.973023 4.789489 7.416456 4.295726 47 H 13.195591 11.109030 4.704661 11.264553 2.453957 48 H 10.508267 10.124889 6.341298 8.959913 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758286 0.0625719 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479813233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2837 2642. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000625 -0.000002512 -0.000001721 2 9 0.000000341 -0.000001932 -0.000000049 3 9 -0.000000308 0.000001111 0.000000254 4 8 -0.000000414 0.000001270 0.000000624 5 7 0.000000381 -0.000000655 0.000002506 6 7 -0.000000320 -0.000000382 -0.000001003 7 7 -0.000000889 0.000000316 0.000003245 8 7 -0.000000122 -0.000000907 0.000004039 9 7 -0.000000518 0.000001862 -0.000000553 10 6 -0.000000084 -0.000000037 0.000000362 11 6 0.000000337 -0.000000250 -0.000001386 12 6 0.000000192 -0.000001197 0.000000980 13 6 0.000000171 0.000000349 0.000000340 14 6 -0.000000124 0.000001039 -0.000002071 15 6 0.000000239 -0.000000781 -0.000001627 16 6 0.000000239 -0.000000514 -0.000000252 17 6 -0.000000462 0.000001616 0.000000330 18 6 0.000000707 -0.000000861 -0.000001197 19 6 -0.000000481 -0.000000419 -0.000000495 20 6 -0.000000440 0.000001832 0.000000567 21 6 0.000000180 -0.000001727 0.000003273 22 6 0.000000276 -0.000002273 -0.000001755 23 6 0.000000246 0.000000859 0.000000696 24 6 0.000000006 -0.000000415 -0.000001328 25 6 0.000000397 0.000000458 0.000004085 26 6 0.000000274 -0.000000935 -0.000001629 27 6 -0.000000035 0.000000908 -0.000000614 28 6 0.000000035 -0.000000345 -0.000001737 29 6 -0.000000019 0.000001510 -0.000000472 30 6 -0.000000170 0.000000791 -0.000000805 31 6 -0.000000221 0.000001506 -0.000000691 32 1 0.000000319 -0.000001202 -0.000001578 33 1 0.000000180 -0.000001146 0.000001135 34 1 0.000000359 -0.000001985 0.000000918 35 1 -0.000000241 0.000001604 -0.000001980 36 1 -0.000000216 0.000001190 -0.000002260 37 1 0.000000080 0.000000516 -0.000003324 38 1 -0.000000242 0.000001181 0.000001533 39 1 -0.000000483 0.000002386 0.000000619 40 1 0.000000357 -0.000001163 -0.000000153 41 1 -0.000000498 0.000002852 0.000000828 42 1 0.000000287 -0.000002458 0.000003118 43 1 0.000000674 -0.000003026 -0.000001759 44 1 -0.000000479 0.000001042 0.000005053 45 1 0.000000462 -0.000002078 -0.000001635 46 1 -0.000000307 0.000001491 -0.000000684 47 1 0.000000195 -0.000001017 -0.000001462 48 1 -0.000000486 0.000002529 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005053 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000101 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.41D-11 DEPred=-2.57D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.22882205D-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: 0.36993 0.63007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.777645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706921 2.571204 2 9 0 -3.564563 -1.105302 1.741176 3 9 0 -7.000142 -1.093519 -1.430068 4 8 0 -0.861770 0.275474 -1.258440 5 7 0 -2.122294 2.034146 0.721350 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818821 2.733219 -0.392196 8 7 0 -3.501142 3.733178 0.724239 9 7 0 8.640333 0.951440 -1.672318 10 6 0 -1.551565 -0.214006 -0.138223 11 6 0 -0.886398 -1.566809 0.263281 12 6 0 -1.423451 0.801867 1.019781 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518197 -0.931493 15 6 0 0.476646 -1.387767 0.874399 16 6 0 -3.962203 -0.885169 0.468913 17 6 0 -3.505776 -0.253423 -1.770219 18 6 0 2.647598 -0.971237 1.061109 19 6 0 -5.297949 -1.106795 0.179780 20 6 0 -4.837871 -0.462835 -2.111780 21 6 0 -3.127342 2.640810 1.370081 22 6 0 2.399823 -1.308865 2.368513 23 6 0 -5.713310 -0.886413 -1.124675 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675500 3.740228 -0.346827 26 6 0 5.121651 -0.596175 1.253080 27 6 0 4.007537 -0.140587 -0.839260 28 6 0 6.330161 -0.206286 0.701552 29 6 0 5.211336 0.250945 -1.402107 30 6 0 6.381965 0.221152 -0.632888 31 6 0 7.627019 0.623713 -1.206329 32 1 0 -1.531043 -2.011384 1.027990 33 1 0 -0.364660 1.030348 1.166954 34 1 0 -1.837357 0.404584 1.946590 35 1 0 -0.144507 -2.104974 -1.696923 36 1 0 -1.792998 -2.678378 -1.366029 37 1 0 -0.405643 -3.485394 -0.612996 38 1 0 -1.054405 1.230715 -1.320768 39 1 0 -2.797413 0.069839 -2.524667 40 1 0 -5.986399 -1.439273 0.947424 41 1 0 -5.196568 -0.303464 -3.122332 42 1 0 -3.541968 2.262179 2.294069 43 1 0 3.082639 -1.341138 3.205488 44 1 0 -2.695520 4.502736 -1.113381 45 1 0 5.102674 -0.932063 2.284611 46 1 0 3.095822 -0.119868 -1.425665 47 1 0 7.237122 -0.233004 1.296003 48 1 0 5.251772 0.581354 -2.434637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065162 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119297 4.802158 7 N 5.923252 4.725795 6.524353 2.776119 1.349364 8 N 7.145682 4.944600 6.338851 4.780482 2.188135 9 N 9.346871 12.839066 15.775455 9.535103 11.078630 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378366 2.813352 5.019602 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647977 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128636 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628517 11.122761 5.182872 6.602908 25 C 7.064444 5.350641 6.575792 4.015616 2.087523 26 C 4.701109 8.714801 12.425156 6.547430 7.725029 27 C 4.970869 8.057668 11.064633 4.904994 6.688781 28 C 6.075239 9.989725 13.528782 7.469775 8.744365 29 C 6.288260 9.419981 12.285298 6.074855 7.840345 30 C 6.762081 10.311599 13.470139 7.270899 8.800189 31 C 8.186766 11.701657 14.729316 8.496089 10.037648 32 H 2.769123 2.337696 6.065935 3.302333 4.099991 33 H 3.271463 3.889745 7.435385 2.588337 2.072547 34 H 3.395943 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951430 6.934983 2.524533 5.185750 36 H 4.785601 3.907395 5.443365 3.099032 5.164637 37 H 3.825295 4.602797 7.062300 3.843017 5.932344 38 H 5.198619 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850982 3.412643 6.090064 4.873477 2.130943 43 H 2.446807 6.810662 11.100098 6.172394 6.682426 44 H 7.999595 6.352466 7.067398 4.610144 3.128699 45 H 4.432395 8.685985 12.661084 7.041729 7.965071 46 H 4.899610 7.440476 10.142805 3.980803 6.039717 47 H 6.775534 10.845989 14.521420 8.507396 9.647221 48 H 7.111893 9.899999 12.406601 6.233170 8.151547 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686784 12.684516 0.000000 10 C 3.225041 2.970196 4.486084 10.372391 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574485 2.424895 3.605097 10.418709 1.545763 13 C 4.665270 3.410804 4.381638 11.814026 1.533405 14 C 3.019230 5.375893 7.007240 10.087749 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648322 12.914408 2.574927 17 C 5.491362 3.696592 4.702693 12.206115 2.546351 18 C 1.376179 5.981972 7.749323 6.861573 4.432242 19 C 6.845839 5.213175 5.191366 14.210640 3.864400 20 C 6.826389 4.720847 5.237974 13.559325 3.841439 21 C 6.047891 2.196903 1.322915 12.271444 3.592775 22 C 2.313636 6.461960 7.933928 7.770538 4.805821 23 C 7.388278 5.367057 5.445437 14.481183 4.329588 24 C 2.452006 6.698591 8.599565 5.392198 5.541382 25 C 6.393915 1.322885 1.352374 11.729550 4.116153 26 C 3.740933 7.871592 9.663102 4.830547 6.827415 27 C 2.827275 6.511918 8.592487 4.832112 5.603611 28 C 4.874851 8.731717 10.591241 3.508915 7.926341 29 C 4.211899 7.523611 9.620528 3.510232 6.895681 30 C 5.068025 8.580286 10.576007 2.591131 7.960839 31 C 6.462643 9.712710 11.714599 1.162478 9.278417 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442330 2.158854 34 H 4.052684 3.300425 3.916868 11.098537 2.193348 35 H 2.786646 5.283347 7.156328 9.301380 2.825795 36 H 4.056750 5.498582 6.956653 11.050963 2.763861 37 H 3.253739 6.380986 7.967314 10.131009 3.498647 38 H 3.779309 1.924603 4.053504 9.705128 1.932045 39 H 5.262973 3.549461 4.946785 11.503293 2.706995 40 H 7.578352 6.047559 5.742870 15.050576 4.727331 41 H 7.568412 5.299459 5.827954 13.969150 4.711577 42 H 6.398513 3.226009 2.151713 12.878615 4.001155 43 H 3.357428 7.319019 8.674760 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892253 4.950476 45 H 4.104280 8.276877 9.910847 5.632043 7.117909 46 H 2.445612 5.775974 7.936496 5.652445 4.823336 47 H 5.841743 9.677738 11.461581 3.490393 8.904965 48 H 4.841545 7.667815 9.824764 3.492912 7.224369 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840667 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604571 6.108636 5.428062 22 C 3.911239 4.570743 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562487 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165913 6.696814 8.332075 6.600557 4.727166 27 C 5.215391 5.817205 7.052326 5.366774 4.118164 28 C 7.356753 7.825352 9.435242 7.674174 5.974061 29 C 6.577242 7.084451 8.321753 6.637860 5.503194 30 C 7.538503 7.999566 9.435854 7.695201 6.303438 31 C 8.912710 9.321926 10.734792 9.000633 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179223 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352768 6.869979 8.599351 6.909086 4.857623 46 H 4.561168 5.220500 6.206705 4.603973 3.709170 47 H 8.296815 8.726556 10.419213 8.650232 6.871337 48 H 7.040632 7.519324 8.571955 6.966078 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287340 6.818525 4.491425 4.968086 22 C 6.653073 7.288290 1.372841 8.005440 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246762 5.536080 5.045458 26 C 9.122218 9.148242 2.509674 10.487172 10.513428 27 C 8.110640 7.571610 2.480084 9.410848 8.942281 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431082 8.739447 3.759510 10.714051 10.099489 30 C 10.461345 9.964244 4.270470 11.783219 11.337534 31 C 11.806491 11.181523 5.699103 13.113761 12.544876 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126896 4.774074 4.169122 5.121120 35 H 4.555610 3.838196 4.085089 5.574616 4.989629 36 H 3.359771 2.996229 5.340807 4.140541 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779959 7.091256 4.347836 5.340092 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756532 4.869188 7.952465 6.317573 5.499397 45 H 9.245051 9.539791 2.743335 10.612907 10.879470 46 H 7.347845 6.611932 2.666417 8.602724 7.970688 47 H 11.248746 11.171929 4.654449 12.614970 12.548756 48 H 9.771317 8.822299 4.627364 10.999165 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812713 2.537656 9.795538 0.000000 25 C 2.088218 7.656717 5.589199 7.940985 0.000000 26 C 8.862147 3.026626 11.096591 1.402549 9.064197 27 C 7.970185 3.773516 9.753593 1.402124 7.743784 28 C 9.899355 4.409307 12.200117 2.423994 9.888174 29 C 9.106593 4.955319 10.987194 2.424555 8.688549 30 C 10.014666 5.216015 12.155831 2.801069 9.721286 31 C 11.241123 6.621022 13.425778 4.229721 10.797838 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815499 6.126466 4.642666 3.869750 34 H 2.645209 4.589948 5.111003 6.037912 4.133856 35 H 6.389545 4.861603 5.729217 4.885456 6.511150 36 H 6.128665 5.779457 4.317202 6.388268 6.558665 37 H 6.990752 4.636521 5.931934 5.352021 7.578437 38 H 3.677785 5.656143 5.121140 5.612098 3.142319 39 H 4.678442 7.270165 3.372959 7.412484 4.269615 40 H 4.999993 8.506776 2.161903 9.977059 6.282067 41 H 5.756060 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932733 5.129929 8.201103 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461406 44 H 3.133818 8.477076 6.176577 8.506070 1.081399 45 H 9.018589 2.730278 11.340671 2.164135 9.447474 46 H 7.359708 4.036573 8.847541 2.145799 7.026548 47 H 10.755762 5.070228 13.190918 3.407444 10.804885 48 H 9.430100 5.897185 11.140169 3.408207 8.785162 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722989 4.950968 6.823964 6.188641 7.029309 34 H 7.064720 6.497765 8.284421 7.805219 8.616531 35 H 6.221850 4.672672 7.160937 5.858525 7.009841 36 H 7.681646 6.353272 8.739098 7.592294 8.704872 37 H 6.510055 5.542120 7.606027 6.792156 7.733726 38 H 6.935841 5.266457 7.790157 6.342403 7.536046 39 H 8.799235 7.013716 9.684902 8.089066 9.373511 40 H 11.144192 10.235115 12.380564 11.565743 12.578984 41 H 11.211404 9.484434 12.144835 10.563665 11.854745 42 H 9.182165 8.519745 10.299920 9.712215 10.545962 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628458 8.158833 10.340782 8.982175 10.048063 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346541 3.260659 0.000000 34 H 9.978142 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252118 4.736963 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042149 2.476300 4.854053 4.871675 1.774444 38 H 8.703371 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307732 4.524261 4.585401 3.528864 40 H 13.936273 4.492661 6.144198 4.648946 6.446971 41 H 12.999043 5.794673 6.597300 6.122059 5.549825 42 H 11.818783 4.889798 3.589301 2.545015 6.822228 43 H 6.631452 5.145561 4.654400 5.370171 5.918746 44 H 11.027705 6.955231 4.763435 5.186011 7.107040 45 H 4.580330 6.837415 5.915400 7.075656 6.690384 46 H 4.597039 5.568316 4.474327 5.998617 3.809718 47 H 2.673509 8.950709 7.707127 9.120085 8.182318 48 H 2.674384 8.044791 6.687104 8.335595 6.072924 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346115 4.635671 43 H 6.816071 5.598819 6.649553 8.330699 9.346440 44 H 7.242014 8.324911 3.666387 4.653245 7.098187 45 H 7.995441 6.727346 7.455601 9.302921 11.180916 46 H 5.518160 4.924171 4.365714 5.997833 9.479405 47 H 9.726734 8.522569 8.816994 10.741561 13.283001 48 H 7.835596 7.201609 6.436633 8.065924 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472027 7.596052 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649230 9.215916 2.257409 10.094316 0.000000 46 H 8.466175 7.973132 4.789494 7.416578 4.295727 47 H 13.195580 11.109045 4.704660 11.264535 2.453956 48 H 10.508266 10.125004 6.341303 8.960045 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475160156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3239 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000567 -0.000002499 -0.000001757 2 9 0.000000360 -0.000001850 -0.000000400 3 9 -0.000000243 0.000001112 0.000000314 4 8 -0.000000257 0.000001234 0.000000532 5 7 0.000000136 -0.000000793 0.000002358 6 7 0.000000002 -0.000000212 -0.000001208 7 7 -0.000000235 0.000000282 0.000003184 8 7 -0.000000017 -0.000000777 0.000004360 9 7 -0.000000312 0.000001971 -0.000000608 10 6 -0.000000016 0.000000070 0.000000125 11 6 0.000000151 -0.000000328 -0.000001237 12 6 0.000000134 -0.000001049 0.000001138 13 6 -0.000000087 0.000000318 0.000000253 14 6 -0.000000091 0.000000858 -0.000002206 15 6 0.000000189 -0.000000856 -0.000001379 16 6 0.000000182 -0.000000636 0.000000031 17 6 -0.000000330 0.000001581 0.000000466 18 6 0.000000299 -0.000000941 -0.000001295 19 6 0.000000080 -0.000000397 0.000000001 20 6 -0.000000349 0.000001874 0.000000522 21 6 0.000000163 -0.000001514 0.000003281 22 6 0.000000459 -0.000002271 -0.000001657 23 6 -0.000000184 0.000000868 0.000000265 24 6 0.000000092 -0.000000360 -0.000001232 25 6 -0.000000176 0.000000160 0.000004240 26 6 0.000000316 -0.000001053 -0.000001451 27 6 -0.000000108 0.000000982 -0.000000834 28 6 0.000000162 -0.000000441 -0.000001416 29 6 -0.000000194 0.000001566 -0.000000590 30 6 -0.000000092 0.000000846 -0.000000896 31 6 -0.000000422 0.000001392 -0.000000646 32 1 0.000000262 -0.000001082 -0.000001615 33 1 0.000000175 -0.000001182 0.000001158 34 1 0.000000341 -0.000002005 0.000000848 35 1 -0.000000227 0.000001643 -0.000001965 36 1 -0.000000157 0.000001246 -0.000002211 37 1 0.000000021 0.000000570 -0.000003261 38 1 -0.000000287 0.000001198 0.000001483 39 1 -0.000000481 0.000002346 0.000000680 40 1 0.000000228 -0.000001175 -0.000000199 41 1 -0.000000567 0.000002840 0.000000771 42 1 0.000000327 -0.000002420 0.000003005 43 1 0.000000658 -0.000003045 -0.000001795 44 1 -0.000000385 0.000000967 0.000005016 45 1 0.000000456 -0.000002074 -0.000001770 46 1 -0.000000277 0.000001497 -0.000000607 47 1 0.000000223 -0.000001022 -0.000001501 48 1 -0.000000486 0.000002560 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005016 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000023 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -2.18D-11 DEPred=-4.78D-11 R= 4.57D-01 Trust test= 4.57D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.13695891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81429 0.18571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.080325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706924 2.571205 2 9 0 -3.564563 -1.105299 1.741178 3 9 0 -7.000142 -1.093519 -1.430066 4 8 0 -0.861770 0.275470 -1.258441 5 7 0 -2.122292 2.034147 0.721346 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818818 2.733217 -0.392201 8 7 0 -3.501137 3.733180 0.724232 9 7 0 8.640329 0.951449 -1.672316 10 6 0 -1.551565 -0.214007 -0.138224 11 6 0 -0.886399 -1.566810 0.263283 12 6 0 -1.423450 0.801867 1.019779 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518200 -0.931490 15 6 0 0.476645 -1.387768 0.874400 16 6 0 -3.962204 -0.885168 0.468915 17 6 0 -3.505776 -0.253426 -1.770219 18 6 0 2.647598 -0.971239 1.061110 19 6 0 -5.297949 -1.106794 0.179782 20 6 0 -4.837872 -0.462838 -2.111779 21 6 0 -3.127338 2.640814 1.370076 22 6 0 2.399824 -1.308868 2.368514 23 6 0 -5.713310 -0.886413 -1.124673 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675495 3.740228 -0.346834 26 6 0 5.121653 -0.596188 1.253077 27 6 0 4.007533 -0.140573 -0.839255 28 6 0 6.330161 -0.206296 0.701549 29 6 0 5.211331 0.250961 -1.402102 30 6 0 6.381963 0.221157 -0.632887 31 6 0 7.627016 0.623720 -1.206327 32 1 0 -1.531044 -2.011384 1.027992 33 1 0 -0.364659 1.030348 1.166952 34 1 0 -1.837356 0.404587 1.946589 35 1 0 -0.144508 -2.104978 -1.696921 36 1 0 -1.793000 -2.678381 -1.366025 37 1 0 -0.405645 -3.485397 -0.612991 38 1 0 -1.054404 1.230711 -1.320770 39 1 0 -2.797413 0.069834 -2.524668 40 1 0 -5.986400 -1.439270 0.947426 41 1 0 -5.196569 -0.303468 -3.122332 42 1 0 -3.541964 2.262185 2.294066 43 1 0 3.082640 -1.341141 3.205489 44 1 0 -2.695515 4.502734 -1.113389 45 1 0 5.102678 -0.932088 2.284604 46 1 0 3.095816 -0.119845 -1.425657 47 1 0 7.237125 -0.233024 1.295997 48 1 0 5.251765 0.581381 -2.434628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065166 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119295 4.802155 7 N 5.923255 4.725795 6.524353 2.776119 1.349364 8 N 7.145685 4.944602 6.338854 4.780482 2.188135 9 N 9.346870 12.839063 15.775453 9.535099 11.078621 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094627 6.378365 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946715 3.789755 6.065035 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128637 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182871 6.602905 25 C 7.064448 5.350642 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547431 7.725033 27 C 4.970869 8.057665 11.064631 4.904989 6.688769 28 C 6.075239 9.989725 13.528782 7.469775 8.744366 29 C 6.288260 9.419977 12.285296 6.074850 7.840332 30 C 6.762081 10.311597 13.470137 7.270896 8.800183 31 C 8.186765 11.701655 14.729315 8.496086 10.037640 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271466 3.889744 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934983 2.524532 5.185750 36 H 4.785600 3.907395 5.443365 3.099032 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932344 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850986 3.412645 6.090066 4.873478 2.130944 43 H 2.446808 6.810663 11.100098 6.172396 6.682428 44 H 7.999598 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041733 7.965081 46 H 4.899610 7.440471 10.142802 3.980794 6.039698 47 H 6.775535 10.845991 14.521420 8.507398 9.647226 48 H 7.111892 9.899994 12.406598 6.233162 8.151528 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686775 12.684505 0.000000 10 C 3.225040 2.970196 4.486084 10.372388 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574483 2.424895 3.605098 10.418704 1.545763 13 C 4.665269 3.410804 4.381639 11.814023 1.533405 14 C 3.019231 5.375892 7.007240 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914405 2.574927 17 C 5.491362 3.696592 4.702694 12.206112 2.546351 18 C 1.376179 5.981971 7.749321 6.861572 4.432242 19 C 6.845838 5.213175 5.191368 14.210637 3.864400 20 C 6.826388 4.720847 5.237976 13.559322 3.841439 21 C 6.047889 2.196903 1.322916 12.271434 3.592775 22 C 2.313636 6.461961 7.933930 7.770537 4.805822 23 C 7.388277 5.367057 5.445439 14.481181 4.329588 24 C 2.452006 6.698588 8.599561 5.392198 5.541381 25 C 6.393912 1.322884 1.352374 11.729538 4.116153 26 C 3.740932 7.871596 9.663105 4.830547 6.827416 27 C 2.827275 6.511904 8.592472 4.832112 5.603606 28 C 4.874851 8.731718 10.591242 3.508915 7.926341 29 C 4.211899 7.523596 9.620512 3.510231 6.895676 30 C 5.068025 8.580279 10.575998 2.591131 7.960837 31 C 6.462643 9.712701 11.714588 1.162478 9.278414 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957504 2.728609 4.163989 9.442323 2.158854 34 H 4.052683 3.300425 3.916868 11.098532 2.193348 35 H 2.786647 5.283346 7.156329 9.301382 2.825795 36 H 4.056751 5.498581 6.956654 11.050965 2.763861 37 H 3.253741 6.380985 7.967314 10.131013 3.498647 38 H 3.779307 1.924603 4.053504 9.705123 1.932045 39 H 5.262972 3.549461 4.946786 11.503290 2.706995 40 H 7.578351 6.047560 5.742873 15.050574 4.727331 41 H 7.568411 5.299459 5.827956 13.969148 4.711577 42 H 6.398511 3.226009 2.151714 12.878606 4.001156 43 H 3.357428 7.319021 8.674761 7.741890 5.824663 44 H 7.098064 2.102355 2.148974 11.892240 4.950476 45 H 4.104279 8.276887 9.910858 5.632042 7.117912 46 H 2.445613 5.775952 7.936473 5.652445 4.823329 47 H 5.841743 9.677743 11.461586 3.490392 8.904966 48 H 4.841545 7.667794 9.824741 3.492912 7.224363 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562485 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696817 8.332076 6.600555 4.727165 27 C 5.215391 5.817196 7.052322 5.366779 4.118164 28 C 7.356753 7.825353 9.435242 7.674173 5.974061 29 C 6.577242 7.084442 8.321749 6.637865 5.503195 30 C 7.538503 7.999562 9.435852 7.695202 6.303438 31 C 8.912710 9.321921 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912440 6.384240 5.611313 43 H 4.945783 5.447445 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869987 8.599353 6.909080 4.857623 46 H 4.561169 5.220485 6.206699 4.603982 3.709171 47 H 8.296814 8.726560 10.419214 8.650229 6.871337 48 H 7.040633 7.519311 8.571950 6.966086 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287341 6.818524 4.491427 4.968088 22 C 6.653074 7.288291 1.372841 8.005441 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246761 5.536082 5.045459 26 C 9.122218 9.148242 2.509674 10.487172 10.513428 27 C 8.110636 7.571607 2.480084 9.410845 8.942279 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431078 8.739444 3.759510 10.714048 10.099487 30 C 10.461343 9.964243 4.270470 11.783217 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126895 4.774074 4.169122 5.121120 35 H 4.555610 3.838196 4.085089 5.574616 4.989629 36 H 3.359771 2.996229 5.340807 4.140541 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779960 7.091254 4.347838 5.340093 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756533 4.869189 7.952463 6.317575 5.499398 45 H 9.245053 9.539793 2.743335 10.612909 10.879471 46 H 7.347840 6.611927 2.666417 8.602720 7.970684 47 H 11.248747 11.171930 4.654449 12.614971 12.548757 48 H 9.771312 8.822294 4.627364 10.999161 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035112 8.843289 0.000000 24 C 7.812709 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589200 7.940981 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064201 27 C 7.970172 3.773516 9.753590 1.402124 7.743769 28 C 9.899356 4.409307 12.200117 2.423994 9.888175 29 C 9.106578 4.955319 10.987191 2.424555 8.688533 30 C 10.014659 5.216015 12.155829 2.801069 9.721277 31 C 11.241114 6.621021 13.425776 4.229721 10.797828 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815500 6.126466 4.642663 3.869750 34 H 2.645209 4.589950 5.111003 6.037911 4.133856 35 H 6.389545 4.861602 5.729217 4.885456 6.511149 36 H 6.128666 5.779457 4.317202 6.388269 6.558665 37 H 6.990753 4.636519 5.931934 5.352023 7.578437 38 H 3.677785 5.656144 5.121140 5.612097 3.142318 39 H 4.678442 7.270166 3.372959 7.412483 4.269615 40 H 4.999995 8.506776 2.161903 9.977058 6.282069 41 H 5.756061 9.426844 2.144175 9.832055 5.514587 42 H 1.081217 6.932734 5.129931 8.201100 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176578 8.506065 1.081399 45 H 9.018600 2.730279 11.340672 2.164135 9.447485 46 H 7.359688 4.036572 8.847537 2.145799 7.026525 47 H 10.755767 5.070229 13.190918 3.407444 10.804891 48 H 9.430080 5.897185 11.140165 3.408207 8.785138 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722993 4.950957 6.823965 6.188630 7.029303 34 H 7.064723 6.497757 8.284422 7.805212 8.616527 35 H 6.221847 4.672678 7.160935 5.858531 7.009842 36 H 7.681643 6.353277 8.739097 7.592299 8.704873 37 H 6.510051 5.542128 7.606025 6.792165 7.733729 38 H 6.935843 5.266448 7.790158 6.342394 7.536042 39 H 8.799235 7.013713 9.684902 8.089063 9.373509 40 H 11.144193 10.235112 12.380563 11.565740 12.578982 41 H 11.211404 9.484432 12.144835 10.563662 11.854744 42 H 9.182168 8.519733 10.299921 9.712202 10.545955 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628462 8.158817 10.340783 8.982157 10.048054 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346536 3.260659 0.000000 34 H 9.978138 2.602799 1.779958 0.000000 35 H 8.251245 3.058822 4.252117 4.736963 0.000000 36 H 9.983289 2.498965 4.712834 4.525491 1.776459 37 H 9.042153 2.476300 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589335 3.459933 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144198 4.648945 6.446971 41 H 12.999041 5.794673 6.597300 6.122059 5.549825 42 H 11.818775 4.889799 3.589301 2.545015 6.822229 43 H 6.631451 5.145561 4.654402 5.370173 5.918745 44 H 11.027694 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915409 7.075664 6.690378 46 H 4.597039 5.568317 4.474310 5.998605 3.809729 47 H 2.673509 8.950709 7.707132 9.120089 8.182314 48 H 2.674384 8.044792 6.687089 8.335584 6.072932 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392522 7.163950 4.507653 5.346116 4.635674 43 H 6.816070 5.598817 6.649554 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098189 45 H 7.995436 6.727337 7.455607 9.302923 11.180917 46 H 5.518168 4.924185 4.365699 5.997828 9.479401 47 H 9.726730 8.522565 8.816997 10.741562 13.283002 48 H 7.835603 7.201621 6.436620 8.065919 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649231 9.215927 2.257411 10.094328 0.000000 46 H 8.466172 7.973113 4.789493 7.416553 4.295727 47 H 13.195580 11.109050 4.704660 11.264541 2.453956 48 H 10.508262 10.124985 6.341302 8.960019 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476071288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2439. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2439. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 811 235. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000553 -0.000002518 -0.000001684 2 9 0.000000366 -0.000001863 -0.000000335 3 9 -0.000000231 0.000001114 0.000000317 4 8 -0.000000256 0.000001187 0.000000531 5 7 0.000000085 -0.000000798 0.000002450 6 7 0.000000081 -0.000000215 -0.000001211 7 7 -0.000000185 0.000000294 0.000003130 8 7 -0.000000000 -0.000000879 0.000004377 9 7 -0.000000316 0.000001953 -0.000000612 10 6 -0.000000028 0.000000058 0.000000146 11 6 0.000000115 -0.000000318 -0.000001295 12 6 0.000000151 -0.000001080 0.000001142 13 6 -0.000000066 0.000000326 0.000000232 14 6 -0.000000087 0.000000870 -0.000002226 15 6 0.000000243 -0.000000839 -0.000001388 16 6 0.000000148 -0.000000623 -0.000000048 17 6 -0.000000323 0.000001584 0.000000484 18 6 0.000000251 -0.000000941 -0.000001342 19 6 0.000000053 -0.000000401 -0.000000031 20 6 -0.000000363 0.000001871 0.000000533 21 6 0.000000129 -0.000001471 0.000003275 22 6 0.000000477 -0.000002251 -0.000001672 23 6 -0.000000176 0.000000859 0.000000313 24 6 0.000000083 -0.000000361 -0.000001212 25 6 -0.000000202 0.000000224 0.000004257 26 6 0.000000274 -0.000001043 -0.000001445 27 6 -0.000000139 0.000000954 -0.000000819 28 6 0.000000148 -0.000000425 -0.000001395 29 6 -0.000000195 0.000001543 -0.000000595 30 6 -0.000000057 0.000000860 -0.000000916 31 6 -0.000000406 0.000001407 -0.000000652 32 1 0.000000264 -0.000001091 -0.000001598 33 1 0.000000186 -0.000001175 0.000001162 34 1 0.000000348 -0.000001994 0.000000831 35 1 -0.000000236 0.000001638 -0.000001949 36 1 -0.000000154 0.000001248 -0.000002204 37 1 0.000000024 0.000000563 -0.000003256 38 1 -0.000000291 0.000001234 0.000001484 39 1 -0.000000474 0.000002352 0.000000676 40 1 0.000000238 -0.000001177 -0.000000204 41 1 -0.000000572 0.000002845 0.000000758 42 1 0.000000347 -0.000002406 0.000002959 43 1 0.000000649 -0.000003045 -0.000001801 44 1 -0.000000382 0.000000969 0.000005007 45 1 0.000000453 -0.000002056 -0.000001767 46 1 -0.000000266 0.000001482 -0.000000609 47 1 0.000000229 -0.000001011 -0.000001483 48 1 -0.000000489 0.000002545 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001362 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 0.000000020 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= -5.46D-12 DEPred=-2.08D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.37723709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39699 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98875 D11 1.09640 -0.00000 0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D13 2.10486 -0.00000 0.00000 -0.00001 -0.00001 2.10485 D14 -2.09319 -0.00000 0.00000 -0.00001 -0.00001 -2.09320 D15 -0.03239 -0.00000 0.00000 -0.00001 -0.00001 -0.03240 D16 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 0.00000 0.00000 0.04528 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D25 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00000 -0.00000 -0.91715 D31 1.24912 -0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82147 -0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 0.00000 -0.00000 -0.00000 1.17938 D37 -2.93753 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00001 -0.00001 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02341 0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00002 -0.00002 1.92639 D64 -1.24222 -0.00000 0.00000 -0.00002 -0.00002 -1.24224 D65 -2.17897 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0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04979 -0.00000 0.00000 -0.00005 -0.00005 -3.04984 D90 0.09234 -0.00000 0.00000 -0.00005 -0.00005 0.09230 D91 0.09604 -0.00000 0.00000 -0.00005 -0.00005 0.09598 D92 -3.04501 -0.00000 0.00000 -0.00005 -0.00005 -3.04506 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.836087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706900 2.571205 2 9 0 -3.564567 -1.105320 1.741168 3 9 0 -7.000135 -1.093522 -1.430088 4 8 0 -0.861770 0.275494 -1.258426 5 7 0 -2.122309 2.034145 0.721370 6 7 0 1.547176 -1.025370 0.236487 7 7 0 -1.818833 2.733229 -0.392167 8 7 0 -3.501172 3.733164 0.724259 9 7 0 8.640345 0.951396 -1.672337 10 6 0 -1.551567 -0.213998 -0.138216 11 6 0 -0.886394 -1.566802 0.263279 12 6 0 -1.423461 0.801867 1.019795 13 6 0 -3.028292 -0.454897 -0.473744 14 6 0 -0.802937 -2.518181 -0.931503 15 6 0 0.476649 -1.387758 0.874397 16 6 0 -3.962204 -0.885177 0.468906 17 6 0 -3.505772 -0.253407 -1.770219 18 6 0 2.647602 -0.971229 1.061108 19 6 0 -5.297947 -1.106806 0.179766 20 6 0 -4.837865 -0.462822 -2.111786 21 6 0 -3.127368 2.640795 1.370097 22 6 0 2.399824 -1.308847 2.368514 23 6 0 -5.713304 -0.886413 -1.124688 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675519 3.740231 -0.346798 26 6 0 5.121649 -0.596129 1.253091 27 6 0 4.007552 -0.140644 -0.839281 28 6 0 6.330160 -0.206251 0.701559 29 6 0 5.211354 0.250877 -1.402132 30 6 0 6.381975 0.221130 -0.632899 31 6 0 7.627030 0.623678 -1.206344 32 1 0 -1.531037 -2.011385 1.027984 33 1 0 -0.364672 1.030353 1.166974 34 1 0 -1.837368 0.404576 1.946601 35 1 0 -0.144506 -2.104947 -1.696933 36 1 0 -1.792992 -2.678366 -1.366036 37 1 0 -0.405627 -3.485377 -0.613014 38 1 0 -1.054406 1.230735 -1.320746 39 1 0 -2.797407 0.069864 -2.524662 40 1 0 -5.986398 -1.439294 0.947405 41 1 0 -5.196559 -0.303442 -3.122338 42 1 0 -3.542000 2.262153 2.294078 43 1 0 3.082639 -1.341118 3.205490 44 1 0 -2.695539 4.502745 -1.113345 45 1 0 5.102664 -0.931969 2.284638 46 1 0 3.095844 -0.119959 -1.425697 47 1 0 7.237115 -0.232933 1.296022 48 1 0 5.251797 0.581241 -2.434675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602953 4.267239 6.291517 0.000000 5 N 5.065148 3.602269 6.180959 2.932816 0.000000 6 N 2.560107 5.329200 8.708538 3.119300 4.802173 7 N 5.923236 4.725798 6.524354 2.776119 1.349364 8 N 7.145669 4.944599 6.338837 4.780478 2.188135 9 N 9.346872 12.839080 15.775455 9.535112 11.078669 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361549 2.389612 3.834600 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417233 2.905931 14 C 3.915661 4.094624 6.378362 2.813353 5.019602 15 C 1.747746 4.142763 7.829401 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744524 3.654433 18 C 2.535797 6.250720 9.964930 4.387510 5.647986 19 C 6.529320 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353276 4.133118 4.651437 21 C 5.946700 3.789751 6.065020 4.199609 1.341273 22 C 1.711199 6.000745 10.140758 5.128628 5.859895 23 C 7.488704 3.588611 1.338692 4.990521 4.983256 24 C 3.976586 7.628526 11.122762 5.182874 6.602928 25 C 7.064429 5.350643 6.575788 4.015614 2.087523 26 C 4.701110 8.714805 12.425155 6.547423 7.725024 27 C 4.970870 8.057686 11.064637 4.905013 6.688837 28 C 6.075239 9.989731 13.528781 7.469770 8.744370 29 C 6.288261 9.419999 12.285302 6.074874 7.840403 30 C 6.762082 10.311612 13.470140 7.270906 8.800222 31 C 8.186766 11.701671 14.729317 8.496097 10.037685 32 H 2.769124 2.337697 6.065939 3.302334 4.099992 33 H 3.271446 3.889747 7.435385 2.588336 2.072547 34 H 3.395932 2.303304 6.348267 3.352709 2.058610 35 H 4.378576 4.951425 6.934972 2.524530 5.185748 36 H 4.785606 3.907387 5.443361 3.099039 5.164637 37 H 3.825308 4.602797 7.062302 3.843016 5.932344 38 H 5.198604 4.597106 6.384811 0.976462 2.440517 39 H 6.457116 4.490758 4.496051 2.322139 3.853684 40 H 6.932522 2.570383 2.607622 5.836780 5.200678 41 H 8.350052 5.192312 2.596309 4.753917 5.448800 42 H 5.850974 3.412638 6.090046 4.873473 2.130944 43 H 2.446807 6.810667 11.100100 6.172386 6.682420 44 H 7.999579 6.352469 7.067395 4.610143 3.128699 45 H 4.432395 8.685983 12.661083 7.041714 7.965041 46 H 4.899611 7.440500 10.142811 3.980838 6.039800 47 H 6.775534 10.845992 14.521417 8.507387 9.647211 48 H 7.111893 9.900022 12.406606 6.233197 8.151626 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686822 12.684571 0.000000 10 C 3.225047 2.970197 4.486080 10.372403 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574499 2.424895 3.605098 10.418739 1.545763 13 C 4.665273 3.410806 4.381630 11.814033 1.533404 14 C 3.019224 5.375894 7.007234 10.087734 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648315 12.914417 2.574927 17 C 5.491363 3.696591 4.702680 12.206117 2.546351 18 C 1.376179 5.981978 7.749335 6.861573 4.432245 19 C 6.845842 5.213177 5.191357 14.210647 3.864400 20 C 6.826389 4.720846 5.237958 13.559324 3.841438 21 C 6.047908 2.196903 1.322916 12.271494 3.592771 22 C 2.313635 6.461951 7.933927 7.770539 4.805817 23 C 7.388280 5.367058 5.445423 14.481185 4.329588 24 C 2.452006 6.698606 8.599589 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729597 4.116152 26 C 3.740934 7.871581 9.663099 4.830547 6.827413 27 C 2.827273 6.511975 8.592554 4.832112 5.603631 28 C 4.874852 8.731716 10.591250 3.508915 7.926342 29 C 4.211897 7.523671 9.620601 3.510231 6.895700 30 C 5.068025 8.580317 10.576051 2.591131 7.960849 31 C 6.462643 9.712745 11.714649 1.162478 9.278429 32 H 3.327775 4.960950 6.080586 10.932833 2.142673 33 H 2.957526 2.728606 4.163990 9.442365 2.158854 34 H 4.052699 3.300425 3.916869 11.098567 2.193349 35 H 2.786644 5.283345 7.156320 9.301368 2.825793 36 H 4.056747 5.498587 6.956647 11.050951 2.763863 37 H 3.253725 6.380986 7.967310 10.130979 3.498647 38 H 3.779313 1.924603 4.053500 9.705146 1.932045 39 H 5.262973 3.549458 4.946771 11.503293 2.706995 40 H 7.578356 6.047562 5.742863 15.050584 4.727331 41 H 7.568411 5.299456 5.827937 13.969146 4.711576 42 H 6.398531 3.226009 2.151714 12.878668 4.001151 43 H 3.357428 7.319007 8.674757 7.741893 5.824657 44 H 7.098079 2.102356 2.148974 11.892301 4.950477 45 H 4.104283 8.276840 9.910814 5.632042 7.117899 46 H 2.445608 5.776064 7.936592 5.652445 4.823368 47 H 5.841744 9.677721 11.461572 3.490393 8.904960 48 H 4.841542 7.667901 9.824864 3.492912 7.224396 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822147 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440622 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823007 20 C 4.740656 4.802540 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604563 6.108631 5.428066 22 C 3.911239 4.570740 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562504 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165915 6.696811 8.332073 6.600564 4.727167 27 C 5.215388 5.817250 7.052339 5.366749 4.118163 28 C 7.356754 7.825357 9.435241 7.674176 5.974062 29 C 6.577239 7.084496 8.321766 6.637836 5.503193 30 C 7.538502 7.999592 9.435860 7.695189 6.303438 31 C 8.912709 9.321954 10.734799 9.000620 7.713839 32 H 1.094529 2.815320 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761206 1.090013 2.831089 4.230371 3.117172 35 H 2.163891 4.179223 3.540491 1.090952 2.740790 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163321 4.699203 4.010184 1.093050 2.718604 38 H 3.219251 2.407958 2.730384 3.777448 3.744234 39 H 3.755431 3.871270 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463665 41 H 5.624589 5.710976 3.426277 5.385976 7.023882 42 H 5.083039 2.871314 3.912428 6.384233 5.611318 43 H 4.945782 5.447438 7.187880 5.796368 3.496763 44 H 6.481319 4.457014 5.009794 7.273817 6.979393 45 H 6.352773 6.869957 8.599343 6.909106 4.857627 46 H 4.561163 5.220566 6.206725 4.603932 3.709168 47 H 8.296816 8.726550 10.419209 8.650240 6.871338 48 H 7.040628 7.519383 8.571973 6.966043 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733842 4.287328 6.818539 4.491415 4.968073 22 C 6.653075 7.288287 1.372840 8.005443 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791058 1.469612 9.261217 9.159366 25 C 4.869839 4.320254 7.246770 5.536079 5.045451 26 C 9.122218 9.148237 2.509674 10.487173 10.513424 27 C 8.110653 7.571618 2.480084 9.410858 8.942285 28 C 10.317355 10.141866 3.778319 11.674593 11.519788 29 C 9.431095 8.739454 3.759510 10.714061 10.099493 30 C 10.461353 9.964246 4.270470 11.783226 11.337534 31 C 11.806500 11.181525 5.699103 13.113768 12.544876 32 H 2.737058 3.849676 4.306280 3.965772 4.815736 33 H 4.135068 4.487945 3.618194 5.466190 5.743631 34 H 2.891708 4.126895 4.774086 4.169124 5.121120 35 H 4.555602 3.838187 4.085091 5.574607 4.989619 36 H 3.359765 2.996232 5.340807 4.140534 3.838754 37 H 4.536609 4.625543 4.294861 5.497353 5.570178 38 H 4.016868 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662446 4.779944 7.091273 4.347821 5.340074 43 H 7.571432 8.327541 2.219110 8.913144 9.580146 44 H 5.756532 4.869184 7.952471 6.317573 5.499391 45 H 9.245047 9.539783 2.743337 10.612905 10.879464 46 H 7.347865 6.611946 2.666417 8.602738 7.970696 47 H 11.248746 11.171923 4.654449 12.614970 12.548750 48 H 9.771335 8.822310 4.627364 10.999178 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035098 8.843289 0.000000 24 C 7.812738 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589194 7.941004 0.000000 26 C 8.862147 3.026626 11.096590 1.402549 9.064187 27 C 7.970247 3.773518 9.753599 1.402124 7.743848 28 C 9.899366 4.409307 12.200116 2.423994 9.888176 29 C 9.106660 4.955321 10.987200 2.424555 8.688618 30 C 10.014708 5.216017 12.155833 2.801070 9.721323 31 C 11.241169 6.621023 13.425780 4.229721 10.797881 32 H 4.930324 4.212155 4.836416 5.685530 6.023368 33 H 3.204259 3.815494 6.126465 4.642687 3.869749 34 H 2.645209 4.589948 5.111003 6.037930 4.133857 35 H 6.389539 4.861610 5.729206 4.885454 6.511144 36 H 6.128659 5.779460 4.317198 6.388264 6.558666 37 H 6.990750 4.636524 5.931935 5.352006 7.578436 38 H 3.677782 5.656131 5.121142 5.612103 3.142317 39 H 4.678430 7.270160 3.372959 7.412482 4.269607 40 H 4.999985 8.506779 2.161903 9.977064 6.282067 41 H 5.756045 9.426841 2.144175 9.832053 5.514577 42 H 1.081217 6.932738 5.129911 8.201131 3.147973 43 H 7.601874 1.080651 9.814572 2.947166 8.461398 44 H 3.133819 8.477067 6.176574 8.506087 1.081399 45 H 9.018562 2.730277 11.340668 2.164136 9.447435 46 H 7.359796 4.036575 8.847551 2.145799 7.026644 47 H 10.755757 5.070228 13.190915 3.407444 10.804869 48 H 9.430189 5.897187 11.140177 3.408207 8.785260 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452102 1.428652 32 H 6.805281 6.136964 8.072390 7.515526 8.387992 33 H 5.722986 4.951024 6.823970 6.188695 7.029340 34 H 7.064721 6.497807 8.284428 7.805262 8.616558 35 H 6.221861 4.672648 7.160943 5.858502 7.009832 36 H 7.681653 6.353252 8.739101 7.592274 8.704863 37 H 6.510060 5.542075 7.606024 6.792111 7.733701 38 H 6.935829 5.266489 7.790151 6.342436 7.536059 39 H 8.799228 7.013722 9.684896 8.089072 9.373510 40 H 11.144195 10.235125 12.380567 11.565753 12.578991 41 H 11.211398 9.484435 12.144829 10.563665 11.854742 42 H 9.182170 8.519807 10.299936 9.712281 10.546006 43 H 2.919663 4.319349 4.254877 5.319403 5.297118 44 H 9.628446 8.158897 10.340782 8.982246 10.048100 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346575 3.260660 0.000000 34 H 9.978171 2.602800 1.779958 0.000000 35 H 8.251233 3.058822 4.252122 4.736964 0.000000 36 H 9.983276 2.498963 4.712837 4.525491 1.776459 37 H 9.042122 2.476302 4.854055 4.871678 1.774444 38 H 8.703387 4.031756 2.589331 3.459931 3.477960 39 H 10.522051 4.307736 4.524259 4.585401 3.528856 40 H 13.936281 4.492664 6.144199 4.648947 6.446962 41 H 12.999039 5.794678 6.597298 6.122058 5.549814 42 H 11.818832 4.889795 3.589305 2.545015 6.822221 43 H 6.631455 5.145561 4.654393 5.370169 5.918754 44 H 11.027749 6.955232 4.763434 5.186012 7.107035 45 H 4.580329 6.837420 5.915373 7.075639 6.690409 46 H 4.597038 5.568310 4.474408 5.998676 3.809673 47 H 2.673509 8.950711 7.707120 9.120083 8.182331 48 H 2.674384 8.044785 6.687174 8.335650 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978521 4.812849 0.000000 39 H 3.147068 4.691988 2.415593 0.000000 40 H 4.946915 6.145435 6.049637 4.949997 0.000000 41 H 4.506565 6.274906 4.770416 2.500500 4.298466 42 H 6.392511 7.163946 4.507649 5.346102 4.635658 43 H 6.816073 5.598823 6.649540 8.330694 9.346445 44 H 7.242017 8.324910 3.666386 4.653238 7.098188 45 H 7.995460 6.727373 7.455574 9.302911 11.180916 46 H 5.518126 4.924103 4.365772 5.997847 9.479419 47 H 9.726742 8.522577 8.816979 10.741552 13.283002 48 H 7.835565 7.201548 6.436682 8.065935 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217508 0.000000 43 H 10.472024 7.596057 0.000000 44 H 5.778460 4.165007 9.283880 0.000000 45 H 11.649224 9.215895 2.257404 10.094274 0.000000 46 H 8.466180 7.973215 4.789499 7.416676 4.295727 47 H 13.195572 11.109046 4.704658 11.264515 2.453954 48 H 10.508268 10.125090 6.341307 8.960149 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472137557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 391. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000495 -0.000002493 -0.000001803 2 9 0.000000423 -0.000001844 -0.000000374 3 9 -0.000000102 0.000001128 0.000000382 4 8 -0.000000139 0.000001118 0.000000449 5 7 -0.000000037 -0.000000904 0.000002323 6 7 0.000000247 -0.000000093 -0.000001348 7 7 0.000000196 0.000000342 0.000003062 8 7 0.000000026 -0.000000739 0.000004566 9 7 -0.000000194 0.000002017 -0.000000644 10 6 0.000000077 0.000000113 0.000000077 11 6 0.000000033 -0.000000350 -0.000001180 12 6 0.000000152 -0.000001000 0.000001236 13 6 -0.000000114 0.000000338 0.000000138 14 6 -0.000000047 0.000000757 -0.000002316 15 6 0.000000106 -0.000000917 -0.000001180 16 6 -0.000000084 -0.000000706 0.000000009 17 6 -0.000000354 0.000001559 0.000000485 18 6 0.000000051 -0.000001013 -0.000001413 19 6 0.000000347 -0.000000379 0.000000195 20 6 -0.000000398 0.000001854 0.000000605 21 6 0.000000106 -0.000001352 0.000003297 22 6 0.000000596 -0.000002243 -0.000001552 23 6 -0.000000355 0.000000889 0.000000014 24 6 0.000000173 -0.000000306 -0.000001176 25 6 -0.000000500 -0.000000034 0.000004350 26 6 0.000000303 -0.000001114 -0.000001338 27 6 -0.000000178 0.000001002 -0.000000951 28 6 0.000000219 -0.000000505 -0.000001134 29 6 -0.000000353 0.000001569 -0.000000680 30 6 -0.000000038 0.000000895 -0.000000971 31 6 -0.000000485 0.000001346 -0.000000647 32 1 0.000000239 -0.000001014 -0.000001619 33 1 0.000000161 -0.000001202 0.000001180 34 1 0.000000334 -0.000002009 0.000000786 35 1 -0.000000229 0.000001658 -0.000001945 36 1 -0.000000125 0.000001286 -0.000002177 37 1 -0.000000022 0.000000599 -0.000003216 38 1 -0.000000332 0.000001287 0.000001459 39 1 -0.000000454 0.000002330 0.000000715 40 1 0.000000176 -0.000001181 -0.000000237 41 1 -0.000000594 0.000002836 0.000000745 42 1 0.000000348 -0.000002389 0.000002923 43 1 0.000000652 -0.000003054 -0.000001822 44 1 -0.000000324 0.000000922 0.000004988 45 1 0.000000458 -0.000002059 -0.000001855 46 1 -0.000000238 0.000001496 -0.000000566 47 1 0.000000260 -0.000001016 -0.000001510 48 1 -0.000000484 0.000002577 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001366 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 0.000000053 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= -5.78D-11 DEPred=-9.84D-12 R= 5.87D+00 Trust test= 5.87D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.38937727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.050560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706940 2.571202 2 9 0 -3.564559 -1.105289 1.741182 3 9 0 -7.000147 -1.093518 -1.430052 4 8 0 -0.861770 0.275459 -1.258451 5 7 0 -2.122281 2.034148 0.721334 6 7 0 1.547167 -1.025374 0.236492 7 7 0 -1.818812 2.733211 -0.392218 8 7 0 -3.501115 3.733190 0.724226 9 7 0 8.640321 0.951477 -1.672303 10 6 0 -1.551564 -0.214011 -0.138229 11 6 0 -0.886402 -1.566815 0.263283 12 6 0 -1.423443 0.801867 1.019769 13 6 0 -3.028294 -0.454905 -0.473744 14 6 0 -0.802950 -2.518210 -0.931486 15 6 0 0.476642 -1.387774 0.874400 16 6 0 -3.962203 -0.885163 0.468919 17 6 0 -3.505780 -0.253434 -1.770220 18 6 0 2.647595 -0.971245 1.061110 19 6 0 -5.297949 -1.106787 0.179791 20 6 0 -4.837877 -0.462845 -2.111775 21 6 0 -3.127318 2.640824 1.370072 22 6 0 2.399823 -1.308882 2.368512 23 6 0 -5.713313 -0.886413 -1.124665 24 6 0 3.942185 -0.567592 0.494665 25 6 0 -2.675484 3.740226 -0.346848 26 6 0 5.121652 -0.596206 1.253074 27 6 0 4.007525 -0.140548 -0.839245 28 6 0 6.330160 -0.206308 0.701548 29 6 0 5.211322 0.250993 -1.402090 30 6 0 6.381956 0.221171 -0.632880 31 6 0 7.627008 0.623741 -1.206317 32 1 0 -1.531050 -2.011383 1.027993 33 1 0 -0.364651 1.030343 1.166939 34 1 0 -1.837349 0.404590 1.946581 35 1 0 -0.144507 -2.104995 -1.696916 36 1 0 -1.793003 -2.678386 -1.366025 37 1 0 -0.405657 -3.485408 -0.612982 38 1 0 -1.054404 1.230700 -1.320786 39 1 0 -2.797417 0.069819 -2.524672 40 1 0 -5.986399 -1.439258 0.947438 41 1 0 -5.196576 -0.303480 -3.122328 42 1 0 -3.541939 2.262202 2.294066 43 1 0 3.082640 -1.341159 3.205486 44 1 0 -2.695505 4.502729 -1.113407 45 1 0 5.102680 -0.932127 2.284594 46 1 0 3.095805 -0.119806 -1.425643 47 1 0 7.237126 -0.233050 1.295991 48 1 0 5.251753 0.581433 -2.434610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602973 4.267239 6.291519 0.000000 5 N 5.065175 3.602265 6.180965 2.932819 0.000000 6 N 2.560107 5.329185 8.708535 3.119294 4.802145 7 N 5.923267 4.725792 6.524353 2.776119 1.349364 8 N 7.145693 4.944604 6.338868 4.780487 2.188135 9 N 9.346869 12.839051 15.775453 9.535093 11.078596 10 C 3.854561 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662788 2.956697 6.379164 2.404759 1.447742 13 C 5.009924 2.369910 4.134969 2.417234 2.905934 14 C 3.915647 4.094629 6.378367 2.813352 5.019603 15 C 1.747746 4.142754 7.829397 3.017738 4.299696 16 C 5.223073 1.351011 3.588678 3.734104 3.459971 17 C 6.249390 3.613731 3.609994 2.744526 3.654441 18 C 2.535796 6.250705 9.964926 4.387514 5.647969 19 C 6.529316 2.332935 2.342915 4.864034 4.499290 20 C 7.394563 4.108449 2.353276 4.133120 4.651445 21 C 5.946721 3.789758 6.065048 4.199618 1.341273 22 C 1.711199 6.000736 10.140754 5.128644 5.859903 23 C 7.488703 3.588611 1.338691 4.990523 4.983262 24 C 3.976586 7.628508 11.122759 5.182870 6.602892 25 C 7.064458 5.350639 6.575798 4.015618 2.087523 26 C 4.701109 8.714796 12.425156 6.547435 7.725030 27 C 4.970869 8.057653 11.064630 4.904980 6.688739 28 C 6.075239 9.989717 13.528782 7.469776 8.744358 29 C 6.288259 9.419965 12.285295 6.074840 7.840300 30 C 6.762081 10.311587 13.470136 7.270892 8.800162 31 C 8.186764 11.701643 14.729314 8.496080 10.037616 32 H 2.769122 2.337692 6.065928 3.302333 4.099989 33 H 3.271477 3.889742 7.435386 2.588339 2.072548 34 H 3.395953 2.303297 6.348264 3.352709 2.058610 35 H 4.378558 4.951433 6.934991 2.524535 5.185753 36 H 4.785596 3.907400 5.443367 3.099027 5.164636 37 H 3.825284 4.602794 7.062297 3.843018 5.932343 38 H 5.198633 4.597104 6.384808 0.976462 2.440521 39 H 6.457125 4.490757 4.496051 2.322140 3.853694 40 H 6.932516 2.570384 2.607620 5.836782 5.200680 41 H 8.350055 5.192312 2.596309 4.753919 5.448810 42 H 5.850989 3.412651 6.090084 4.873482 2.130943 43 H 2.446808 6.810658 11.100096 6.172403 6.682433 44 H 7.999608 6.352463 7.067403 4.610144 3.128698 45 H 4.432394 8.685983 12.661085 7.041740 7.965089 46 H 4.899609 7.440457 10.142799 3.980778 6.039657 47 H 6.775535 10.845985 14.521421 8.507401 9.647224 48 H 7.111892 9.899980 12.406597 6.233148 8.151487 6 7 8 9 10 6 N 0.000000 7 N 5.084491 0.000000 8 N 6.954636 2.253119 0.000000 9 N 7.606857 10.686751 12.684469 0.000000 10 C 3.225036 2.970194 4.486087 10.372380 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574472 2.424895 3.605097 10.418684 1.545763 13 C 4.665266 3.410803 4.381647 11.814018 1.533405 14 C 3.019235 5.375892 7.007245 10.087759 2.549316 15 C 1.297799 4.884256 6.486092 8.865858 2.552794 16 C 5.516052 4.292821 4.648330 12.914398 2.574928 17 C 5.491361 3.696593 4.702707 12.206112 2.546351 18 C 1.376179 5.981968 7.749312 6.861572 4.432240 19 C 6.845835 5.213173 5.191378 14.210632 3.864400 20 C 6.826388 4.720848 5.237991 13.559323 3.841439 21 C 6.047877 2.196904 1.322915 12.271400 3.592779 22 C 2.313636 6.461968 7.933930 7.770536 4.805825 23 C 7.388276 5.367057 5.445452 14.481179 4.329588 24 C 2.452006 6.698579 8.599544 5.392198 5.541377 25 C 6.393904 1.322885 1.352374 11.729509 4.116153 26 C 3.740932 7.871598 9.663099 4.830547 6.827416 27 C 2.827276 6.511876 8.592436 4.832112 5.603596 28 C 4.874851 8.731715 10.591229 3.508914 7.926339 29 C 4.211899 7.523565 9.620472 3.510231 6.895665 30 C 5.068025 8.580261 10.575969 2.591130 7.960830 31 C 6.462642 9.712679 11.714555 1.162479 9.278406 32 H 3.327777 4.960945 6.080588 10.932836 2.142671 33 H 2.957491 2.728611 4.163987 9.442300 2.158854 34 H 4.052672 3.300425 3.916868 11.098512 2.193348 35 H 2.786648 5.283349 7.156337 9.301388 2.825798 36 H 4.056753 5.498577 6.956659 11.050971 2.763859 37 H 3.253751 6.380985 7.967317 10.131033 3.498646 38 H 3.779306 1.924603 4.053508 9.705113 1.932045 39 H 5.262973 3.549463 4.946798 11.503291 2.706995 40 H 7.578348 6.047558 5.742881 15.050568 4.727332 41 H 7.568412 5.299461 5.827973 13.969152 4.711577 42 H 6.398497 3.226009 2.151714 12.878569 4.001161 43 H 3.357428 7.319030 8.674763 7.741888 5.824667 44 H 7.098056 2.102355 2.148974 11.892211 4.950476 45 H 4.104278 8.276901 9.910864 5.632042 7.117916 46 H 2.445613 5.775910 7.936427 5.652445 4.823313 47 H 5.841743 9.677746 11.461579 3.490391 8.904966 48 H 4.841546 7.667751 9.824689 3.492912 7.224349 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822153 4.485575 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440606 5.902381 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840669 5.823001 20 C 4.740655 4.802544 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604580 6.108641 5.428059 22 C 3.911239 4.570747 6.186449 4.755020 2.436641 23 C 5.068375 5.084474 2.796288 5.178006 6.524046 24 C 4.936318 5.562474 7.038331 5.324953 3.581464 25 C 5.633627 3.474076 4.211852 6.558674 6.141965 26 C 6.165913 6.696813 8.332076 6.600554 4.727165 27 C 5.215392 5.817172 7.052316 5.366791 4.118165 28 C 7.356753 7.825346 9.435241 7.674174 5.974061 29 C 6.577243 7.084417 8.321742 6.637877 5.503195 30 C 7.538503 7.999545 9.435847 7.695209 6.303438 31 C 8.912710 9.321902 10.734785 9.000643 7.713839 32 H 1.094529 2.815319 2.630509 2.150945 2.107915 33 H 2.798937 1.093116 3.463062 4.145808 2.576945 34 H 2.761201 1.090013 2.831087 4.230368 3.117162 35 H 2.163891 4.179223 3.540505 1.090952 2.740784 36 H 2.170751 4.235652 2.695548 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407963 2.730381 3.777447 3.744242 39 H 3.755429 3.871274 2.129541 3.635112 4.939407 40 H 5.147263 5.084136 3.426236 5.618064 6.463659 41 H 5.624587 5.710980 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912451 6.384245 5.611307 43 H 4.945783 5.447449 7.187885 5.796360 3.496764 44 H 6.481318 4.457013 5.009795 7.273819 6.979392 45 H 6.352765 6.869992 8.599355 6.909073 4.857621 46 H 4.561170 5.220452 6.206689 4.604000 3.709172 47 H 8.296814 8.726557 10.419215 8.650227 6.871337 48 H 7.040634 7.519279 8.571941 6.966103 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811439 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733858 4.287353 6.818512 4.491436 4.968102 22 C 6.653071 7.288293 1.372841 8.005438 8.554125 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910807 7.791058 1.469612 9.261207 9.159366 25 C 4.869841 4.320266 7.246756 5.536083 5.045465 26 C 9.122216 9.148245 2.509674 10.487169 10.513430 27 C 8.110629 7.571605 2.480084 9.410839 8.942278 28 C 10.317349 10.141872 3.778319 11.674588 11.519793 29 C 9.431070 8.739441 3.759510 10.714042 10.099486 30 C 10.461337 9.964242 4.270470 11.783212 11.337534 31 C 11.806482 11.181520 5.699102 13.113754 12.544874 32 H 2.737050 3.849667 4.306281 3.965762 4.815726 33 H 4.135067 4.487949 3.618173 5.466189 5.743634 34 H 2.891704 4.126895 4.774065 4.169120 5.121120 35 H 4.555616 3.838204 4.085086 5.574623 4.989638 36 H 3.359776 2.996226 5.340808 4.140545 3.838752 37 H 4.536606 4.625539 4.294875 5.497349 5.570174 38 H 4.016865 2.900670 4.922071 5.071809 4.220003 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662471 4.779974 7.091240 4.347852 5.340110 43 H 7.571429 8.327549 2.219110 8.913138 9.580151 44 H 5.756531 4.869192 7.952460 6.317574 5.499402 45 H 9.245052 9.539797 2.743335 10.612907 10.879474 46 H 7.347830 6.611922 2.666417 8.602712 7.970682 47 H 11.248745 11.171933 4.654449 12.614968 12.548760 48 H 9.771303 8.822290 4.627364 10.999154 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035125 8.843288 0.000000 24 C 7.812691 2.537656 9.795536 0.000000 25 C 2.088218 7.656723 5.589204 7.940969 0.000000 26 C 8.862142 3.026626 11.096591 1.402549 9.064200 27 C 7.970137 3.773516 9.753587 1.402124 7.743737 28 C 9.899342 4.409307 12.200116 2.423994 9.888169 29 C 9.106541 4.955318 10.987189 2.424555 8.688497 30 C 10.014631 5.216014 12.155828 2.801069 9.721255 31 C 11.241082 6.621020 13.425774 4.229720 10.797801 32 H 4.930327 4.212156 4.836406 5.685532 6.023365 33 H 3.204254 3.815503 6.126467 4.642649 3.869750 34 H 2.645208 4.589949 5.111002 6.037898 4.133855 35 H 6.389552 4.861596 5.729225 4.885457 6.511155 36 H 6.128671 5.779455 4.317204 6.388271 6.558664 37 H 6.990755 4.636517 5.931931 5.352034 7.578438 38 H 3.677789 5.656154 5.121139 5.612096 3.142320 39 H 4.678454 7.270170 3.372959 7.412485 4.269622 40 H 5.000003 8.506772 2.161903 9.977053 6.282069 41 H 5.756076 9.426846 2.144175 9.832057 5.514595 42 H 1.081217 6.932728 5.129948 8.201079 3.147972 43 H 7.601875 1.080651 9.814570 2.947164 8.461415 44 H 3.133818 8.477083 6.176580 8.506055 1.081398 45 H 9.018603 2.730280 11.340672 2.164135 9.447497 46 H 7.359644 4.036571 8.847533 2.145799 7.026480 47 H 10.755758 5.070229 13.190919 3.407444 10.804891 48 H 9.430033 5.897184 11.140162 3.408207 8.785090 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805279 6.136970 8.072390 7.515532 8.387995 33 H 5.722989 4.950927 6.823956 6.188600 7.029283 34 H 7.064718 6.497734 8.284413 7.805188 8.616510 35 H 6.221842 4.672688 7.160932 5.858541 7.009846 36 H 7.681641 6.353286 8.739097 7.592308 8.704878 37 H 6.510054 5.542153 7.606032 6.792190 7.733746 38 H 6.935850 5.266434 7.790161 6.342378 7.536035 39 H 8.799240 7.013712 9.684906 8.089062 9.373510 40 H 11.144189 10.235106 12.380559 11.565733 12.578976 41 H 11.211408 9.484434 12.144839 10.563665 11.854747 42 H 9.182155 8.519697 10.299902 9.712163 10.545924 43 H 2.919665 4.319344 4.254877 5.319398 5.297114 44 H 9.628463 8.158786 10.340779 8.982121 10.048032 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346513 3.260658 0.000000 34 H 9.978118 2.602796 1.779958 0.000000 35 H 8.251250 3.058822 4.252115 4.736961 0.000000 36 H 9.983294 2.498967 4.712831 4.525490 1.776459 37 H 9.042171 2.476299 4.854051 4.871672 1.774445 38 H 8.703357 4.031755 2.589339 3.459934 3.477966 39 H 10.522050 4.307728 4.524263 4.585402 3.528871 40 H 13.936265 4.492656 6.144198 4.648944 6.446978 41 H 12.999044 5.794668 6.597303 6.122059 5.549834 42 H 11.818740 4.889800 3.589297 2.545014 6.822235 43 H 6.631450 5.145562 4.654407 5.370174 5.918739 44 H 11.027667 6.955228 4.763436 5.186010 7.107045 45 H 4.580329 6.837412 5.915416 7.075667 6.690367 46 H 4.597039 5.568319 4.474269 5.998574 3.809749 47 H 2.673508 8.950709 7.707128 9.120085 8.182309 48 H 2.674384 8.044794 6.687052 8.335555 6.072948 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978508 4.812851 0.000000 39 H 3.147053 4.691984 2.415591 0.000000 40 H 4.946930 6.145431 6.049635 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500501 4.298466 42 H 6.392531 7.163952 4.507657 5.346129 4.635688 43 H 6.816068 5.598814 6.649566 8.330705 9.346436 44 H 7.242011 8.324912 3.666386 4.653251 7.098188 45 H 7.995429 6.727330 7.455620 9.302928 11.180914 46 H 5.518182 4.924219 4.365673 5.997824 9.479394 47 H 9.726728 8.522567 8.817004 10.741567 13.282998 48 H 7.835616 7.201653 6.436596 8.065916 11.908715 41 42 43 44 45 41 H 0.000000 42 H 6.217546 0.000000 43 H 10.472030 7.596048 0.000000 44 H 5.778474 4.165007 9.283901 0.000000 45 H 11.649235 9.215925 2.257413 10.094343 0.000000 46 H 8.466172 7.973070 4.789492 7.416508 4.295726 47 H 13.195585 11.109036 4.704661 11.264544 2.453957 48 H 10.508264 10.124938 6.341300 8.959969 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477784106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2836 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000590 -0.000002538 -0.000001664 2 9 0.000000302 -0.000001903 -0.000000182 3 9 -0.000000366 0.000001102 0.000000251 4 8 -0.000000378 0.000001207 0.000000591 5 7 0.000000141 -0.000000683 0.000002774 6 7 -0.000000098 -0.000000294 -0.000001046 7 7 -0.000000666 0.000000242 0.000003087 8 7 -0.000000052 -0.000001095 0.000004179 9 7 -0.000000552 0.000001850 -0.000000532 10 6 -0.000000121 -0.000000044 0.000000338 11 6 0.000000201 -0.000000231 -0.000001445 12 6 0.000000209 -0.000001188 0.000000997 13 6 0.000000021 0.000000341 0.000000224 14 6 -0.000000104 0.000001000 -0.000002144 15 6 0.000000356 -0.000000810 -0.000001537 16 6 0.000000302 -0.000000529 -0.000000172 17 6 -0.000000286 0.000001615 0.000000508 18 6 0.000000444 -0.000000925 -0.000001328 19 6 -0.000000300 -0.000000422 -0.000000295 20 6 -0.000000399 0.000001864 0.000000477 21 6 0.000000218 -0.000001648 0.000003196 22 6 0.000000367 -0.000002239 -0.000001720 23 6 0.000000099 0.000000842 0.000000637 24 6 0.000000059 -0.000000412 -0.000001234 25 6 0.000000191 0.000000623 0.000004143 26 6 0.000000216 -0.000000966 -0.000001594 27 6 -0.000000131 0.000000897 -0.000000630 28 6 0.000000008 -0.000000410 -0.000001516 29 6 -0.000000130 0.000001520 -0.000000567 30 6 -0.000000187 0.000000803 -0.000000820 31 6 0.000000008 0.000001575 -0.000000808 32 1 0.000000326 -0.000001181 -0.000001565 33 1 0.000000200 -0.000001139 0.000001153 34 1 0.000000370 -0.000001982 0.000000864 35 1 -0.000000255 0.000001605 -0.000001946 36 1 -0.000000188 0.000001210 -0.000002234 37 1 0.000000068 0.000000520 -0.000003301 38 1 -0.000000249 0.000001201 0.000001543 39 1 -0.000000489 0.000002374 0.000000627 40 1 0.000000316 -0.000001170 -0.000000168 41 1 -0.000000538 0.000002854 0.000000774 42 1 0.000000341 -0.000002405 0.000002997 43 1 0.000000651 -0.000003025 -0.000001783 44 1 -0.000000448 0.000001037 0.000005009 45 1 0.000000465 -0.000002074 -0.000001683 46 1 -0.000000290 0.000001496 -0.000000668 47 1 0.000000239 -0.000001018 -0.000001459 48 1 -0.000000481 0.000002551 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000073 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= 8.46D-11 DEPred=-2.05D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-7.28719206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40212 0.59788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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-3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000034 0.000004 NO Predicted change in Energy=-2.960950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706913 2.571205 2 9 0 -3.564564 -1.105309 1.741173 3 9 0 -7.000139 -1.093521 -1.430076 4 8 0 -0.861770 0.275481 -1.258435 5 7 0 -2.122300 2.034146 0.721357 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818825 2.733223 -0.392186 8 7 0 -3.501151 3.733174 0.724246 9 7 0 8.640336 0.951425 -1.672325 10 6 0 -1.551566 -0.214003 -0.138221 11 6 0 -0.886397 -1.566806 0.263281 12 6 0 -1.423455 0.801867 1.019786 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518192 -0.931495 15 6 0 0.476647 -1.387763 0.874399 16 6 0 -3.962204 -0.885172 0.468910 17 6 0 -3.505774 -0.253418 -1.770220 18 6 0 2.647599 -0.971234 1.061109 19 6 0 -5.297948 -1.106799 0.179775 20 6 0 -4.837868 -0.462831 -2.111783 21 6 0 -3.127350 2.640806 1.370087 22 6 0 2.399824 -1.308859 2.368514 23 6 0 -5.713307 -0.886414 -1.124680 24 6 0 3.942192 -0.567592 0.494661 25 6 0 -2.675506 3.740229 -0.346817 26 6 0 5.121651 -0.596161 1.253084 27 6 0 4.007541 -0.140605 -0.839267 28 6 0 6.330160 -0.206275 0.701554 29 6 0 5.211341 0.250923 -1.402116 30 6 0 6.381968 0.221145 -0.632892 31 6 0 7.627022 0.623701 -1.206335 32 1 0 -1.531042 -2.011384 1.027989 33 1 0 -0.364664 1.030350 1.166962 34 1 0 -1.837362 0.404582 1.946594 35 1 0 -0.144506 -2.104965 -1.696925 36 1 0 -1.792996 -2.678374 -1.366031 37 1 0 -0.405639 -3.485389 -0.613000 38 1 0 -1.054405 1.230722 -1.320761 39 1 0 -2.797410 0.069847 -2.524666 40 1 0 -5.986399 -1.439281 0.947416 41 1 0 -5.196564 -0.303457 -3.122335 42 1 0 -3.541979 2.262171 2.294073 43 1 0 3.082640 -1.341132 3.205489 44 1 0 -2.695527 4.502739 -1.113368 45 1 0 5.102671 -0.932033 2.284619 46 1 0 3.095828 -0.119897 -1.425676 47 1 0 7.237120 -0.232982 1.296008 48 1 0 5.251780 0.581317 -2.434650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065158 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708536 3.119297 4.802163 7 N 5.923247 4.725796 6.524353 2.776119 1.349364 8 N 7.145678 4.944601 6.338848 4.780482 2.188135 9 N 9.346871 12.839070 15.775454 9.535105 11.078643 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662772 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946708 3.789754 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128633 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182872 6.602915 25 C 7.064439 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714803 12.425156 6.547427 7.725028 27 C 4.970870 8.057674 11.064634 4.905000 6.688800 28 C 6.075239 9.989727 13.528781 7.469773 8.744367 29 C 6.288260 9.419987 12.285298 6.074860 7.840364 30 C 6.762082 10.311604 13.470138 7.270900 8.800201 31 C 8.186765 11.701661 14.729315 8.496091 10.037660 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271457 3.889745 7.435385 2.588337 2.072547 34 H 3.395940 2.303301 6.348266 3.352709 2.058610 35 H 4.378569 4.951428 6.934979 2.524533 5.185750 36 H 4.785602 3.907391 5.443363 3.099035 5.164637 37 H 3.825299 4.602795 7.062299 3.843017 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850980 3.412643 6.090060 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172391 6.682425 44 H 7.999589 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041724 7.965062 46 H 4.899611 7.440484 10.142806 3.980813 6.039744 47 H 6.775534 10.845991 14.521419 8.507393 9.647219 48 H 7.111893 9.900006 12.406601 6.233178 8.151573 6 7 8 9 10 6 N 0.000000 7 N 5.084506 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686797 12.684534 0.000000 10 C 3.225043 2.970196 4.486083 10.372394 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574490 2.424895 3.605097 10.418719 1.545763 13 C 4.665270 3.410805 4.381637 11.814028 1.533405 14 C 3.019228 5.375893 7.007239 10.087743 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516058 4.292824 4.648321 12.914410 2.574927 17 C 5.491362 3.696592 4.702690 12.206114 2.546351 18 C 1.376179 5.981974 7.749327 6.861572 4.432243 19 C 6.845839 5.213176 5.191365 14.210641 3.864400 20 C 6.826388 4.720847 5.237971 13.559323 3.841438 21 C 6.047897 2.196903 1.322916 12.271460 3.592774 22 C 2.313636 6.461957 7.933928 7.770538 4.805820 23 C 7.388278 5.367057 5.445434 14.481183 4.329588 24 C 2.452006 6.698596 8.599573 5.392198 5.541384 25 C 6.393920 1.322884 1.352374 11.729565 4.116152 26 C 3.740933 7.871589 9.663101 4.830547 6.827415 27 C 2.827274 6.511937 8.592509 4.832112 5.603617 28 C 4.874852 8.731717 10.591245 3.508915 7.926341 29 C 4.211898 7.523631 9.620552 3.510231 6.895687 30 C 5.068025 8.580296 10.576021 2.591131 7.960842 31 C 6.462643 9.712721 11.714615 1.162478 9.278420 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957514 2.728608 4.163989 9.442342 2.158854 34 H 4.052690 3.300425 3.916868 11.098548 2.193349 35 H 2.786645 5.283347 7.156327 9.301375 2.825795 36 H 4.056749 5.498583 6.956651 11.050958 2.763861 37 H 3.253735 6.380986 7.967313 10.131000 3.498647 38 H 3.779310 1.924603 4.053503 9.705134 1.932045 39 H 5.262972 3.549460 4.946782 11.503291 2.706995 40 H 7.578353 6.047560 5.742869 15.050578 4.727331 41 H 7.568411 5.299458 5.827950 13.969147 4.711577 42 H 6.398519 3.226009 2.151714 12.878632 4.001154 43 H 3.357428 7.319016 8.674759 7.741891 5.824661 44 H 7.098071 2.102355 2.148974 11.892269 4.950476 45 H 4.104281 8.276865 9.910837 5.632042 7.117906 46 H 2.445610 5.776003 7.936527 5.652445 4.823346 47 H 5.841744 9.677733 11.461578 3.490392 8.904963 48 H 4.841544 7.667843 9.824797 3.492912 7.224377 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562494 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696814 8.332074 6.600559 4.727166 27 C 5.215390 5.817220 7.052329 5.366765 4.118164 28 C 7.356754 7.825354 9.435242 7.674174 5.974062 29 C 6.577241 7.084466 8.321756 6.637852 5.503194 30 C 7.538502 7.999575 9.435855 7.695197 6.303438 31 C 8.912709 9.321935 10.734794 9.000628 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384237 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352769 6.869973 8.599348 6.909092 4.857624 46 H 4.561166 5.220522 6.206711 4.603959 3.709170 47 H 8.296815 8.726555 10.419212 8.650234 6.871337 48 H 7.040630 7.519343 8.571960 6.966066 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818530 4.491423 4.968083 22 C 6.653074 7.288289 1.372841 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261214 9.159366 25 C 4.869840 4.320259 7.246765 5.536080 5.045457 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110644 7.571612 2.480084 9.410851 8.942282 28 C 10.317353 10.141868 3.778319 11.674592 11.519790 29 C 9.431086 8.739449 3.759510 10.714054 10.099490 30 C 10.461347 9.964244 4.270470 11.783221 11.337534 31 C 11.806493 11.181523 5.699102 13.113763 12.544875 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618187 5.466190 5.743632 34 H 2.891706 4.126895 4.774079 4.169122 5.121120 35 H 4.555607 3.838193 4.085089 5.574612 4.989626 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536608 4.625541 4.294866 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779955 7.091261 4.347833 5.340088 43 H 7.571432 8.327544 2.219110 8.913142 9.580148 44 H 5.756532 4.869187 7.952467 6.317574 5.499395 45 H 9.245050 9.539789 2.743336 10.612907 10.879468 46 H 7.347851 6.611936 2.666417 8.602728 7.970690 47 H 11.248746 11.171927 4.654449 12.614970 12.548754 48 H 9.771322 8.822301 4.627364 10.999168 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812721 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589198 7.940991 0.000000 26 C 8.862148 3.026626 11.096591 1.402549 9.064194 27 C 7.970206 3.773517 9.753594 1.402124 7.743805 28 C 9.899359 4.409307 12.200116 2.423994 9.888176 29 C 9.106615 4.955320 10.987195 2.424555 8.688572 30 C 10.014680 5.216016 12.155831 2.801069 9.721298 31 C 11.241138 6.621022 13.425777 4.229721 10.797852 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815497 6.126466 4.642673 3.869750 34 H 2.645209 4.589949 5.111003 6.037919 4.133856 35 H 6.389544 4.861604 5.729213 4.885454 6.511149 36 H 6.128663 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352017 7.578437 38 H 3.677785 5.656139 5.121140 5.612100 3.142318 39 H 4.678439 7.270164 3.372959 7.412482 4.269613 40 H 4.999992 8.506777 2.161903 9.977061 6.282068 41 H 5.756057 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932735 5.129925 8.201113 3.147972 43 H 7.601875 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477073 6.176577 8.506075 1.081399 45 H 9.018581 2.730278 11.340670 2.164135 9.447462 46 H 7.359737 4.036573 8.847543 2.145799 7.026579 47 H 10.755761 5.070228 13.190917 3.407444 10.804881 48 H 9.430129 5.897186 11.140170 3.408207 8.785194 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072390 7.515528 8.387993 33 H 5.722989 4.950987 6.823967 6.188660 7.029320 34 H 7.064722 6.497780 8.284424 7.805234 8.616541 35 H 6.221853 4.672664 7.160938 5.858517 7.009837 36 H 7.681648 6.353265 8.739099 7.592287 8.704868 37 H 6.510057 5.542106 7.606026 6.792142 7.733718 38 H 6.935837 5.266467 7.790156 6.342413 7.536050 39 H 8.799232 7.013717 9.684900 8.089067 9.373510 40 H 11.144194 10.235118 12.380565 11.565746 12.578986 41 H 11.211402 9.484434 12.144832 10.563664 11.854743 42 H 9.182167 8.519766 10.299926 9.712237 10.545977 43 H 2.919663 4.319347 4.254877 5.319401 5.297117 44 H 9.628454 8.158854 10.340783 8.982198 10.048075 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346553 3.260658 0.000000 34 H 9.978152 2.602798 1.779958 0.000000 35 H 8.251239 3.058822 4.252120 4.736963 0.000000 36 H 9.983283 2.498965 4.712835 4.525490 1.776459 37 H 9.042140 2.476301 4.854054 4.871675 1.774444 38 H 8.703375 4.031756 2.589335 3.459933 3.477963 39 H 10.522050 4.307733 4.524260 4.585401 3.528862 40 H 13.936275 4.492661 6.144198 4.648946 6.446968 41 H 12.999040 5.794675 6.597300 6.122059 5.549822 42 H 11.818799 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145561 4.654398 5.370172 5.918748 44 H 11.027719 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837416 5.915392 7.075652 6.690391 46 H 4.597038 5.568314 4.474354 5.998637 3.809703 47 H 2.673509 8.950710 7.707126 9.120086 8.182321 48 H 2.674384 8.044789 6.687128 8.335614 6.072911 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946920 6.145432 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346112 4.635669 43 H 6.816071 5.598820 6.649549 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098188 45 H 7.995447 6.727355 7.455593 9.302917 11.180916 46 H 5.518149 4.924150 4.365732 5.997837 9.479409 47 H 9.726736 8.522572 8.816989 10.741558 13.283002 48 H 7.835585 7.201589 6.436649 8.065926 11.908730 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778465 4.165007 9.283887 0.000000 45 H 11.649228 9.215910 2.257408 10.094303 0.000000 46 H 8.466175 7.973159 4.789496 7.416609 4.295727 47 H 13.195576 11.109045 4.704659 11.264529 2.453955 48 H 10.508265 10.125032 6.341304 8.960079 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474032992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000002506 -0.000001750 2 9 0.000000351 -0.000001847 -0.000000407 3 9 -0.000000249 0.000001112 0.000000320 4 8 -0.000000245 0.000001195 0.000000508 5 7 0.000000100 -0.000000833 0.000002435 6 7 0.000000112 -0.000000175 -0.000001201 7 7 -0.000000201 0.000000291 0.000003124 8 7 0.000000015 -0.000000805 0.000004349 9 7 -0.000000331 0.000001960 -0.000000600 10 6 -0.000000003 0.000000066 0.000000145 11 6 0.000000115 -0.000000308 -0.000001260 12 6 0.000000140 -0.000001043 0.000001143 13 6 -0.000000106 0.000000326 0.000000195 14 6 -0.000000076 0.000000847 -0.000002234 15 6 0.000000205 -0.000000879 -0.000001337 16 6 0.000000158 -0.000000651 0.000000065 17 6 -0.000000321 0.000001581 0.000000487 18 6 0.000000219 -0.000000964 -0.000001357 19 6 0.000000113 -0.000000396 0.000000035 20 6 -0.000000361 0.000001870 0.000000525 21 6 0.000000167 -0.000001496 0.000003265 22 6 0.000000511 -0.000002249 -0.000001662 23 6 -0.000000183 0.000000876 0.000000230 24 6 0.000000101 -0.000000355 -0.000001216 25 6 -0.000000233 0.000000206 0.000004275 26 6 0.000000263 -0.000001064 -0.000001451 27 6 -0.000000147 0.000000965 -0.000000800 28 6 0.000000143 -0.000000481 -0.000001279 29 6 -0.000000301 0.000001557 -0.000000642 30 6 -0.000000133 0.000000842 -0.000000890 31 6 -0.000000246 0.000001449 -0.000000729 32 1 0.000000262 -0.000001080 -0.000001604 33 1 0.000000181 -0.000001179 0.000001165 34 1 0.000000344 -0.000002009 0.000000831 35 1 -0.000000232 0.000001644 -0.000001954 36 1 -0.000000157 0.000001252 -0.000002205 37 1 0.000000017 0.000000568 -0.000003251 38 1 -0.000000291 0.000001216 0.000001496 39 1 -0.000000473 0.000002343 0.000000682 40 1 0.000000219 -0.000001178 -0.000000203 41 1 -0.000000572 0.000002839 0.000000765 42 1 0.000000331 -0.000002412 0.000002992 43 1 0.000000650 -0.000003044 -0.000001803 44 1 -0.000000376 0.000000958 0.000005009 45 1 0.000000463 -0.000002072 -0.000001787 46 1 -0.000000256 0.000001502 -0.000000602 47 1 0.000000255 -0.000001020 -0.000001498 48 1 -0.000000474 0.000002575 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000016 Search for a local minimum. Step number 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= -7.23D-11 DEPred=-2.96D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.01987444D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72405 0.27595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 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0.00000 1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08527 A62 2.12878 -0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 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0.00000 0.00215 D80 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13919 -0.00000 -0.00000 0.00000 -0.00000 3.13919 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04982 0.00000 0.00001 0.00000 0.00001 -3.04980 D90 0.09232 0.00000 0.00001 0.00000 0.00001 0.09233 D91 0.09601 0.00000 0.00001 0.00000 0.00001 0.09602 D92 -3.04503 0.00000 0.00001 0.00000 0.00001 -3.04502 D93 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 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3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000010 0.000004 NO Predicted change in Energy=-3.031566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706920 2.571205 2 9 0 -3.564563 -1.105304 1.741176 3 9 0 -7.000141 -1.093519 -1.430070 4 8 0 -0.861770 0.275474 -1.258438 5 7 0 -2.122295 2.034147 0.721351 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818821 2.733220 -0.392195 8 7 0 -3.501142 3.733178 0.724239 9 7 0 8.640332 0.951439 -1.672320 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263282 12 6 0 -1.423452 0.801867 1.019782 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518197 -0.931493 15 6 0 0.476646 -1.387766 0.874399 16 6 0 -3.962203 -0.885170 0.468913 17 6 0 -3.505776 -0.253422 -1.770219 18 6 0 2.647598 -0.971237 1.061109 19 6 0 -5.297948 -1.106796 0.179779 20 6 0 -4.837871 -0.462834 -2.111781 21 6 0 -3.127343 2.640810 1.370081 22 6 0 2.399824 -1.308864 2.368514 23 6 0 -5.713309 -0.886413 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675499 3.740228 -0.346826 26 6 0 5.121651 -0.596174 1.253080 27 6 0 4.007537 -0.140589 -0.839261 28 6 0 6.330160 -0.206285 0.701552 29 6 0 5.211336 0.250943 -1.402108 30 6 0 6.381965 0.221152 -0.632889 31 6 0 7.627018 0.623712 -1.206330 32 1 0 -1.531043 -2.011384 1.027990 33 1 0 -0.364661 1.030348 1.166956 34 1 0 -1.837359 0.404584 1.946591 35 1 0 -0.144507 -2.104973 -1.696923 36 1 0 -1.792998 -2.678378 -1.366028 37 1 0 -0.405643 -3.485394 -0.612996 38 1 0 -1.054404 1.230716 -1.320766 39 1 0 -2.797412 0.069840 -2.524667 40 1 0 -5.986399 -1.439275 0.947422 41 1 0 -5.196567 -0.303462 -3.122333 42 1 0 -3.541970 2.262179 2.294069 43 1 0 3.082640 -1.341137 3.205488 44 1 0 -2.695519 4.502736 -1.113380 45 1 0 5.102674 -0.932061 2.284611 46 1 0 3.095822 -0.119870 -1.425666 47 1 0 7.237122 -0.233003 1.296003 48 1 0 5.251772 0.581351 -2.434638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065162 3.602268 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802158 7 N 5.923252 4.725796 6.524354 2.776119 1.349364 8 N 7.145682 4.944602 6.338852 4.780482 2.188135 9 N 9.346870 12.839066 15.775453 9.535102 11.078630 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387511 5.647977 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182871 6.602909 25 C 7.064444 5.350642 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547429 7.725030 27 C 4.970869 8.057669 11.064633 4.904994 6.688783 28 C 6.075239 9.989725 13.528782 7.469774 8.744365 29 C 6.288260 9.419981 12.285297 6.074854 7.840346 30 C 6.762081 10.311600 13.470138 7.270898 8.800190 31 C 8.186765 11.701657 14.729315 8.496088 10.037648 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271462 3.889745 7.435385 2.588338 2.072547 34 H 3.395944 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951429 6.934981 2.524532 5.185750 36 H 4.785601 3.907393 5.443364 3.099033 5.164637 37 H 3.825296 4.602796 7.062300 3.843017 5.932344 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850983 3.412645 6.090063 4.873477 2.130944 43 H 2.446807 6.810663 11.100098 6.172394 6.682427 44 H 7.999594 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041728 7.965070 46 H 4.899610 7.440477 10.142804 3.980803 6.039719 47 H 6.775534 10.845990 14.521419 8.507395 9.647221 48 H 7.111892 9.900000 12.406600 6.233169 8.151548 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686784 12.684517 0.000000 10 C 3.225041 2.970196 4.486084 10.372391 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605098 10.418710 1.545763 13 C 4.665269 3.410805 4.381638 11.814025 1.533405 14 C 3.019230 5.375893 7.007240 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648323 12.914407 2.574927 17 C 5.491362 3.696592 4.702693 12.206113 2.546351 18 C 1.376179 5.981972 7.749323 6.861572 4.432242 19 C 6.845839 5.213176 5.191367 14.210639 3.864400 20 C 6.826388 4.720847 5.237973 13.559323 3.841438 21 C 6.047892 2.196903 1.322916 12.271444 3.592775 22 C 2.313636 6.461959 7.933929 7.770537 4.805821 23 C 7.388278 5.367057 5.445437 14.481182 4.329588 24 C 2.452006 6.698591 8.599565 5.392198 5.541382 25 C 6.393915 1.322884 1.352374 11.729549 4.116153 26 C 3.740933 7.871591 9.663102 4.830547 6.827415 27 C 2.827275 6.511919 8.592488 4.832112 5.603611 28 C 4.874851 8.731716 10.591242 3.508915 7.926341 29 C 4.211899 7.523611 9.620529 3.510231 6.895681 30 C 5.068025 8.580286 10.576007 2.591131 7.960839 31 C 6.462643 9.712709 11.714599 1.162478 9.278417 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957508 2.728608 4.163989 9.442331 2.158854 34 H 4.052686 3.300425 3.916868 11.098539 2.193349 35 H 2.786646 5.283346 7.156328 9.301379 2.825795 36 H 4.056750 5.498582 6.956653 11.050962 2.763861 37 H 3.253739 6.380986 7.967314 10.131008 3.498647 38 H 3.779308 1.924603 4.053503 9.705127 1.932045 39 H 5.262972 3.549460 4.946783 11.503291 2.706995 40 H 7.578352 6.047561 5.742872 15.050576 4.727331 41 H 7.568411 5.299459 5.827953 13.969148 4.711577 42 H 6.398514 3.226009 2.151714 12.878617 4.001155 43 H 3.357428 7.319018 8.674760 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892251 4.950476 45 H 4.104280 8.276875 9.910846 5.632042 7.117909 46 H 2.445611 5.775976 7.936498 5.652445 4.823337 47 H 5.841743 9.677737 11.461581 3.490392 8.904964 48 H 4.841544 7.667816 9.824766 3.492912 7.224369 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893966 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696814 8.332075 6.600557 4.727166 27 C 5.215391 5.817207 7.052326 5.366773 4.118164 28 C 7.356753 7.825353 9.435241 7.674174 5.974061 29 C 6.577241 7.084453 8.321752 6.637859 5.503194 30 C 7.538503 7.999567 9.435853 7.695200 6.303438 31 C 8.912710 9.321927 10.734791 9.000632 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869979 8.599351 6.909086 4.857623 46 H 4.561168 5.220503 6.206705 4.603971 3.709170 47 H 8.296814 8.726557 10.419213 8.650232 6.871337 48 H 7.040631 7.519325 8.571954 6.966077 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287339 6.818526 4.491425 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869841 4.320260 7.246762 5.536082 5.045458 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110640 7.571610 2.480084 9.410848 8.942280 28 C 10.317352 10.141869 3.778319 11.674591 11.519790 29 C 9.431082 8.739446 3.759510 10.714051 10.099488 30 C 10.461345 9.964243 4.270470 11.783219 11.337533 31 C 11.806491 11.181522 5.699102 13.113761 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126895 4.774076 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574614 4.989628 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662458 4.779958 7.091257 4.347836 5.340091 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756533 4.869188 7.952464 6.317575 5.499397 45 H 9.245051 9.539791 2.743336 10.612907 10.879470 46 H 7.347845 6.611932 2.666417 8.602724 7.970687 47 H 11.248746 11.171928 4.654449 12.614970 12.548755 48 H 9.771317 8.822298 4.627364 10.999164 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812714 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589199 7.940984 0.000000 26 C 8.862148 3.026626 11.096591 1.402549 9.064196 27 C 7.970187 3.773517 9.753592 1.402124 7.743785 28 C 9.899356 4.409307 12.200116 2.423994 9.888174 29 C 9.106595 4.955319 10.987193 2.424555 8.688550 30 C 10.014668 5.216015 12.155830 2.801069 9.721286 31 C 11.241124 6.621021 13.425776 4.229720 10.797837 32 H 4.930326 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815499 6.126466 4.642667 3.869750 34 H 2.645209 4.589950 5.111002 6.037914 4.133856 35 H 6.389545 4.861603 5.729215 4.885456 6.511149 36 H 6.128665 5.779457 4.317201 6.388268 6.558665 37 H 6.990753 4.636521 5.931934 5.352021 7.578437 38 H 3.677785 5.656142 5.121140 5.612098 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269614 40 H 4.999994 8.506776 2.161903 9.977059 6.282069 41 H 5.756059 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932734 5.129928 8.201105 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461406 44 H 3.133818 8.477075 6.176578 8.506069 1.081398 45 H 9.018589 2.730279 11.340671 2.164135 9.447473 46 H 7.359710 4.036573 8.847540 2.145799 7.026550 47 H 10.755762 5.070228 13.190917 3.407444 10.804884 48 H 9.430102 5.897185 11.140167 3.408206 8.785163 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136968 8.072389 7.515529 8.387993 33 H 5.722990 4.950971 6.823965 6.188643 7.029310 34 H 7.064722 6.497768 8.284422 7.805222 8.616533 35 H 6.221850 4.672671 7.160937 5.858524 7.009840 36 H 7.681646 6.353272 8.739098 7.592293 8.704871 37 H 6.510055 5.542118 7.606026 6.792155 7.733724 38 H 6.935840 5.266457 7.790156 6.342403 7.536045 39 H 8.799234 7.013715 9.684901 8.089065 9.373509 40 H 11.144193 10.235115 12.380564 11.565743 12.578984 41 H 11.211403 9.484433 12.144834 10.563663 11.854744 42 H 9.182167 8.519748 10.299922 9.712217 10.545964 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628457 8.158833 10.340781 8.982175 10.048062 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346543 3.260659 0.000000 34 H 9.978144 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252118 4.736963 0.000000 36 H 9.983286 2.498965 4.712834 4.525491 1.776459 37 H 9.042148 2.476301 4.854053 4.871675 1.774444 38 H 8.703370 4.031756 2.589335 3.459932 3.477963 39 H 10.522050 4.307732 4.524261 4.585401 3.528863 40 H 13.936273 4.492660 6.144198 4.648945 6.446970 41 H 12.999041 5.794674 6.597300 6.122058 5.549824 42 H 11.818785 4.889798 3.589301 2.545015 6.822228 43 H 6.631452 5.145561 4.654400 5.370172 5.918746 44 H 11.027703 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915400 7.075658 6.690385 46 H 4.597038 5.568315 4.474331 5.998620 3.809717 47 H 2.673509 8.950709 7.707128 9.120087 8.182318 48 H 2.674384 8.044790 6.687107 8.335598 6.072922 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635672 43 H 6.816071 5.598819 6.649552 8.330699 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098189 45 H 7.995442 6.727347 7.455599 9.302920 11.180916 46 H 5.518159 4.924169 4.365714 5.997833 9.479405 47 H 9.726733 8.522569 8.816993 10.741560 13.283001 48 H 7.835595 7.201607 6.436633 8.065923 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778467 4.165007 9.283889 0.000000 45 H 11.649230 9.215918 2.257409 10.094314 0.000000 46 H 8.466174 7.973134 4.789495 7.416579 4.295727 47 H 13.195578 11.109046 4.704660 11.264533 2.453956 48 H 10.508264 10.125006 6.341303 8.960046 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475245033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2486 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1630 1433. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000537 -0.000002498 -0.000001735 2 9 0.000000334 -0.000001844 -0.000000465 3 9 -0.000000249 0.000001108 0.000000319 4 8 -0.000000259 0.000001221 0.000000522 5 7 0.000000230 -0.000000836 0.000002274 6 7 0.000000061 -0.000000222 -0.000001185 7 7 -0.000000253 0.000000318 0.000003240 8 7 -0.000000011 -0.000000721 0.000004255 9 7 -0.000000275 0.000001965 -0.000000631 10 6 0.000000024 0.000000098 0.000000118 11 6 0.000000162 -0.000000342 -0.000001239 12 6 0.000000121 -0.000001015 0.000001167 13 6 -0.000000101 0.000000323 0.000000199 14 6 -0.000000082 0.000000857 -0.000002225 15 6 0.000000187 -0.000000849 -0.000001379 16 6 0.000000238 -0.000000661 0.000000194 17 6 -0.000000364 0.000001589 0.000000426 18 6 0.000000282 -0.000000938 -0.000001319 19 6 0.000000067 -0.000000411 0.000000017 20 6 -0.000000314 0.000001884 0.000000524 21 6 0.000000137 -0.000001519 0.000003300 22 6 0.000000495 -0.000002246 -0.000001695 23 6 -0.000000200 0.000000878 0.000000203 24 6 0.000000057 -0.000000354 -0.000001246 25 6 -0.000000200 0.000000130 0.000004296 26 6 0.000000290 -0.000001035 -0.000001445 27 6 -0.000000095 0.000000959 -0.000000820 28 6 0.000000171 -0.000000415 -0.000001408 29 6 -0.000000205 0.000001530 -0.000000581 30 6 -0.000000059 0.000000862 -0.000000934 31 6 -0.000000499 0.000001376 -0.000000604 32 1 0.000000250 -0.000001084 -0.000001604 33 1 0.000000173 -0.000001189 0.000001158 34 1 0.000000338 -0.000002013 0.000000843 35 1 -0.000000231 0.000001645 -0.000001959 36 1 -0.000000165 0.000001247 -0.000002211 37 1 0.000000020 0.000000569 -0.000003255 38 1 -0.000000286 0.000001197 0.000001490 39 1 -0.000000479 0.000002349 0.000000693 40 1 0.000000216 -0.000001185 -0.000000193 41 1 -0.000000571 0.000002841 0.000000781 42 1 0.000000305 -0.000002439 0.000003039 43 1 0.000000652 -0.000003046 -0.000001795 44 1 -0.000000381 0.000000957 0.000005025 45 1 0.000000455 -0.000002048 -0.000001760 46 1 -0.000000258 0.000001476 -0.000000608 47 1 0.000000220 -0.000001001 -0.000001488 48 1 -0.000000482 0.000002533 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005025 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000038 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 4.77D-11 DEPred=-3.03D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.45082401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04321 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 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3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.340786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706881 2.571206 2 9 0 -3.564570 -1.105339 1.741160 3 9 0 -7.000128 -1.093526 -1.430108 4 8 0 -0.861769 0.275512 -1.258414 5 7 0 -2.122324 2.034144 0.721389 6 7 0 1.547180 -1.025367 0.236485 7 7 0 -1.818843 2.733238 -0.392141 8 7 0 -3.501198 3.733154 0.724280 9 7 0 8.640357 0.951354 -1.672354 10 6 0 -1.551568 -0.213991 -0.138210 11 6 0 -0.886391 -1.566795 0.263276 12 6 0 -1.423471 0.801867 1.019809 13 6 0 -3.028291 -0.454893 -0.473744 14 6 0 -0.802931 -2.518166 -0.931511 15 6 0 0.476652 -1.387750 0.874395 16 6 0 -3.962204 -0.885186 0.468898 17 6 0 -3.505767 -0.253393 -1.770219 18 6 0 2.647605 -0.971221 1.061106 19 6 0 -5.297946 -1.106818 0.179752 20 6 0 -4.837858 -0.462810 -2.111793 21 6 0 -3.127393 2.640782 1.370112 22 6 0 2.399825 -1.308830 2.368514 23 6 0 -5.713300 -0.886415 -1.124701 24 6 0 3.942200 -0.567592 0.494655 25 6 0 -2.675536 3.740235 -0.346770 26 6 0 5.121646 -0.596085 1.253101 27 6 0 4.007567 -0.140697 -0.839301 28 6 0 6.330159 -0.206218 0.701565 29 6 0 5.211370 0.250813 -1.402155 30 6 0 6.381983 0.221108 -0.632910 31 6 0 7.627041 0.623646 -1.206358 32 1 0 -1.531032 -2.011386 1.027979 33 1 0 -0.364684 1.030357 1.166993 34 1 0 -1.837380 0.404568 1.946611 35 1 0 -0.144504 -2.104923 -1.696940 36 1 0 -1.792985 -2.678355 -1.366043 37 1 0 -0.405614 -3.485362 -0.613030 38 1 0 -1.054407 1.230754 -1.320726 39 1 0 -2.797402 0.069889 -2.524657 40 1 0 -5.986398 -1.439316 0.947386 41 1 0 -5.196550 -0.303422 -3.122344 42 1 0 -3.542030 2.262130 2.294087 43 1 0 3.082639 -1.341100 3.205491 44 1 0 -2.695555 4.502755 -1.113311 45 1 0 5.102654 -0.931879 2.284662 46 1 0 3.095864 -0.120045 -1.425728 47 1 0 7.237107 -0.232865 1.296040 48 1 0 5.251821 0.581136 -2.434712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741826 4.675483 0.000000 4 O 4.602943 4.267239 6.291517 0.000000 5 N 5.065135 3.602272 6.180957 2.932815 0.000000 6 N 2.560106 5.329206 8.708539 3.119302 4.802186 7 N 5.923220 4.725803 6.524355 2.776119 1.349363 8 N 7.145657 4.944600 6.338828 4.780475 2.188135 9 N 9.346872 12.839094 15.775456 9.535120 11.078707 10 C 3.854538 2.894600 5.668279 1.403671 2.473617 11 C 2.831475 3.093498 6.361550 2.389611 3.834600 12 C 3.662750 2.956702 6.379162 2.404757 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905930 14 C 3.915668 4.094619 6.378358 2.813355 5.019602 15 C 1.747746 4.142767 7.829402 3.017728 4.299702 16 C 5.223072 1.351011 3.588678 3.734102 3.459971 17 C 6.249381 3.613732 3.609994 2.744524 3.654430 18 C 2.535797 6.250727 9.964932 4.387508 5.647995 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353276 4.133118 4.651433 21 C 5.946690 3.789752 6.065011 4.199606 1.341273 22 C 1.711199 6.000750 10.140760 5.128620 5.859891 23 C 7.488705 3.588611 1.338692 4.990521 4.983254 24 C 3.976587 7.628535 11.122763 5.182875 6.602945 25 C 7.064414 5.350647 6.575786 4.015613 2.087524 26 C 4.701110 8.714809 12.425154 6.547415 7.725019 27 C 4.970871 8.057703 11.064641 4.905030 6.688889 28 C 6.075240 9.989737 13.528780 7.469766 8.744373 29 C 6.288262 9.420017 12.285305 6.074890 7.840458 30 C 6.762083 10.311625 13.470141 7.270912 8.800253 31 C 8.186767 11.701684 14.729318 8.496105 10.037719 32 H 2.769125 2.337697 6.065944 3.302334 4.099992 33 H 3.271429 3.889748 7.435384 2.588336 2.072547 34 H 3.395923 2.303306 6.348266 3.352708 2.058611 35 H 4.378583 4.951420 6.934963 2.524529 5.185746 36 H 4.785611 3.907378 5.443356 3.099045 5.164637 37 H 3.825320 4.602795 7.062302 3.843016 5.932344 38 H 5.198591 4.597107 6.384813 0.976462 2.440516 39 H 6.457112 4.490758 4.496051 2.322139 3.853680 40 H 6.932524 2.570382 2.607623 5.836780 5.200679 41 H 8.350051 5.192312 2.596309 4.753917 5.448795 42 H 5.850967 3.412635 6.090032 4.873470 2.130944 43 H 2.446806 6.810671 11.100102 6.172377 6.682415 44 H 7.999563 6.352473 7.067395 4.610141 3.128699 45 H 4.432396 8.685981 12.661081 7.041699 7.965012 46 H 4.899613 7.440522 10.142817 3.980870 6.039878 47 H 6.775534 10.845994 14.521415 8.507378 9.647202 48 H 7.111894 9.900043 12.406610 6.233223 8.151700 6 7 8 9 10 6 N 0.000000 7 N 5.084525 0.000000 8 N 6.954680 2.253118 0.000000 9 N 7.606856 10.686858 12.684621 0.000000 10 C 3.225053 2.970198 4.486078 10.372414 0.000000 11 C 2.493216 4.448519 5.927832 10.042244 1.560042 12 C 3.574513 2.424895 3.605098 10.418768 1.545763 13 C 4.665276 3.410807 4.381625 11.814041 1.533404 14 C 3.019219 5.375895 7.007231 10.087721 2.549315 15 C 1.297799 4.884255 6.486098 8.865857 2.552793 16 C 5.516065 4.292828 4.648312 12.914426 2.574927 17 C 5.491364 3.696591 4.702670 12.206119 2.546351 18 C 1.376179 5.981982 7.749346 6.861573 4.432247 19 C 6.845845 5.213180 5.191352 14.210653 3.864400 20 C 6.826389 4.720846 5.237947 13.559324 3.841438 21 C 6.047924 2.196903 1.322916 12.271540 3.592768 22 C 2.313635 6.461942 7.933926 7.770540 4.805814 23 C 7.388281 5.367059 5.445414 14.481187 4.329587 24 C 2.452006 6.698620 8.599611 5.392199 5.541393 25 C 6.393940 1.322884 1.352374 11.729640 4.116151 26 C 3.740936 7.871569 9.663094 4.830547 6.827410 27 C 2.827271 6.512028 8.592616 4.832111 5.603649 28 C 4.874853 8.731714 10.591257 3.508915 7.926342 29 C 4.211896 7.523727 9.620668 3.510231 6.895718 30 C 5.068024 8.580345 10.576090 2.591130 7.960859 31 C 6.462642 9.712777 11.714695 1.162478 9.278439 32 H 3.327775 4.960951 6.080586 10.932831 2.142673 33 H 2.957544 2.728605 4.163992 9.442399 2.158854 34 H 4.052714 3.300425 3.916869 11.098597 2.193349 35 H 2.786641 5.283344 7.156315 9.301356 2.825791 36 H 4.056743 5.498590 6.956643 11.050939 2.763864 37 H 3.253714 6.380987 7.967308 10.130954 3.498647 38 H 3.779317 1.924602 4.053497 9.705162 1.932046 39 H 5.262973 3.549456 4.946760 11.503293 2.706995 40 H 7.578359 6.047566 5.742860 15.050591 4.727330 41 H 7.568410 5.299455 5.827923 13.969142 4.711576 42 H 6.398548 3.226009 2.151714 12.878716 4.001147 43 H 3.357428 7.318997 8.674755 7.741896 5.824653 44 H 7.098089 2.102356 2.148974 11.892345 4.950477 45 H 4.104287 8.276804 9.910781 5.632041 7.117889 46 H 2.445605 5.776147 7.936681 5.652444 4.823397 47 H 5.841746 9.677704 11.461562 3.490393 8.904956 48 H 4.841540 7.667981 9.824957 3.492911 7.224420 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069018 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822143 4.485581 17 C 3.566688 3.637828 1.396221 3.624631 4.913289 18 C 3.671562 4.440631 5.902386 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840658 5.823009 20 C 4.740657 4.802539 2.440860 4.679551 6.165781 21 C 4.893963 2.531337 3.604557 6.108627 5.428069 22 C 3.911238 4.570737 6.186444 4.755029 2.436640 23 C 5.068377 5.084471 2.796288 5.177997 6.524049 24 C 4.936317 5.562520 7.038341 5.324937 3.581464 25 C 5.633628 3.474077 4.211847 6.558670 6.141967 26 C 6.165917 6.696809 8.332071 6.600570 4.727168 27 C 5.215386 5.817292 7.052351 5.366726 4.118162 28 C 7.356755 7.825362 9.435241 7.674178 5.974063 29 C 6.577237 7.084539 8.321778 6.637813 5.503192 30 C 7.538502 7.999617 9.435867 7.695179 6.303438 31 C 8.912708 9.321982 10.734806 9.000608 7.713838 32 H 1.094529 2.815320 2.630519 2.150944 2.107915 33 H 2.798943 1.093116 3.463061 4.145816 2.576955 34 H 2.761208 1.090013 2.831089 4.230372 3.117177 35 H 2.163892 4.179224 3.540485 1.090952 2.740791 36 H 2.170751 4.235655 2.695544 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718603 38 H 3.219250 2.407957 2.730385 3.777450 3.744230 39 H 3.755432 3.871269 2.129542 3.635115 4.939402 40 H 5.147264 5.084137 3.426236 5.618051 6.463667 41 H 5.624590 5.710974 3.426277 5.385975 7.023881 42 H 5.083038 2.871314 3.912420 6.384228 5.611323 43 H 4.945782 5.447434 7.187879 5.796371 3.496763 44 H 6.481320 4.457014 5.009794 7.273816 6.979392 45 H 6.352777 6.869937 8.599337 6.909125 4.857630 46 H 4.561159 5.220629 6.206744 4.603894 3.709166 47 H 8.296818 8.726545 10.419205 8.650248 6.871339 48 H 7.040624 7.519439 8.571990 6.966010 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811437 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733837 4.287318 6.818552 4.491409 4.968062 22 C 6.653077 7.288284 1.372840 8.005446 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910824 7.791059 1.469612 9.261221 9.159365 25 C 4.869840 4.320249 7.246776 5.536080 5.045447 26 C 9.122219 9.148233 2.509675 10.487174 10.513420 27 C 8.110666 7.571625 2.480084 9.410867 8.942289 28 C 10.317357 10.141863 3.778320 11.674595 11.519784 29 C 9.431108 8.739461 3.759510 10.714071 10.099497 30 C 10.461361 9.964248 4.270471 11.783232 11.337534 31 C 11.806508 11.181527 5.699103 13.113774 12.544876 32 H 2.737060 3.849680 4.306280 3.965775 4.815741 33 H 4.135069 4.487944 3.618205 5.466190 5.743629 34 H 2.891708 4.126894 4.774097 4.169124 5.121119 35 H 4.555595 3.838180 4.085092 5.574599 4.989611 36 H 3.359758 2.996234 5.340805 4.140526 3.838754 37 H 4.536608 4.625544 4.294855 5.497352 5.570179 38 H 4.016869 2.900673 4.922064 5.071814 4.220006 39 H 3.351165 1.084190 6.602251 3.866676 2.148880 40 H 2.152527 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662438 4.779933 7.091289 4.347811 5.340061 43 H 7.571434 8.327539 2.219110 8.913147 9.580145 44 H 5.756535 4.869180 7.952475 6.317575 5.499388 45 H 9.245043 9.539776 2.743338 10.612904 10.879459 46 H 7.347882 6.611959 2.666417 8.602751 7.970704 47 H 11.248745 11.171917 4.654449 12.614969 12.548745 48 H 9.771351 8.822321 4.627364 10.999190 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035089 8.843290 0.000000 24 C 7.812761 2.537657 9.795542 0.000000 25 C 2.088218 7.656704 5.589192 7.941020 0.000000 26 C 8.862146 3.026625 11.096588 1.402549 9.064177 27 C 7.970306 3.773520 9.753604 1.402124 7.743906 28 C 9.899375 4.409308 12.200115 2.423994 9.888176 29 C 9.106722 4.955323 10.987205 2.424555 8.688682 30 C 10.014746 5.216018 12.155835 2.801070 9.721357 31 C 11.241213 6.621024 13.425782 4.229721 10.797921 32 H 4.930323 4.212156 4.836420 5.685529 6.023368 33 H 3.204261 3.815489 6.126465 4.642707 3.869749 34 H 2.645210 4.589950 5.111003 6.037948 4.133857 35 H 6.389534 4.861614 5.729198 4.885450 6.511141 36 H 6.128654 5.779462 4.317193 6.388260 6.558666 37 H 6.990748 4.636527 5.931935 5.351993 7.578435 38 H 3.677779 5.656121 5.121143 5.612107 3.142315 39 H 4.678420 7.270156 3.372959 7.412480 4.269600 40 H 4.999980 8.506783 2.161903 9.977070 6.282069 41 H 5.756033 9.426839 2.144175 9.832051 5.514570 42 H 1.081218 6.932744 5.129898 8.201157 3.147973 43 H 7.601874 1.080651 9.814573 2.947167 8.461389 44 H 3.133819 8.477059 6.176574 8.506102 1.081398 45 H 9.018535 2.730276 11.340665 2.164136 9.447398 46 H 7.359878 4.036577 8.847559 2.145799 7.026732 47 H 10.755751 5.070227 13.190912 3.407444 10.804853 48 H 9.430273 5.897189 11.140184 3.408206 8.785351 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136961 8.072391 7.515523 8.387991 33 H 5.722983 4.951076 6.823976 6.188747 7.029370 34 H 7.064722 6.497847 8.284436 7.805303 8.616584 35 H 6.221870 4.672625 7.160947 5.858479 7.009823 36 H 7.681659 6.353233 8.739104 7.592254 8.704854 37 H 6.510067 5.542035 7.606023 6.792072 7.733680 38 H 6.935817 5.266520 7.790145 6.342467 7.536072 39 H 8.799222 7.013728 9.684891 8.089078 9.373510 40 H 11.144197 10.235135 12.380570 11.565763 12.578998 41 H 11.211393 9.484436 12.144824 10.563665 11.854740 42 H 9.182174 8.519865 10.299950 9.712343 10.546047 43 H 2.919661 4.319352 4.254878 5.319407 5.297121 44 H 9.628432 8.158956 10.340779 8.982311 10.048133 45 H 1.085005 3.403576 2.130621 3.873397 3.387962 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146846 3.872739 1.084742 3.408491 2.158280 48 H 3.873339 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346608 3.260658 0.000000 34 H 9.978199 2.602800 1.779958 0.000000 35 H 8.251222 3.058822 4.252126 4.736965 0.000000 36 H 9.983266 2.498962 4.712840 4.525490 1.776459 37 H 9.042098 2.476304 4.854057 4.871680 1.774444 38 H 8.703401 4.031756 2.589329 3.459931 3.477959 39 H 10.522052 4.307740 4.524257 4.585400 3.528851 40 H 13.936288 4.492666 6.144199 4.648947 6.446954 41 H 12.999036 5.794683 6.597296 6.122057 5.549807 42 H 11.818878 4.889793 3.589308 2.545016 6.822216 43 H 6.631457 5.145561 4.654387 5.370170 5.918759 44 H 11.027788 6.955233 4.763433 5.186012 7.107031 45 H 4.580328 6.837424 5.915347 7.075623 6.690430 46 H 4.597038 5.568305 4.474485 5.998732 3.809631 47 H 2.673509 8.950713 7.707114 9.120081 8.182342 48 H 2.674384 8.044780 6.687242 8.335702 6.072853 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978527 4.812848 0.000000 39 H 3.147075 4.691990 2.415593 0.000000 40 H 4.946906 6.145432 6.049639 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298466 42 H 6.392503 7.163943 4.507646 5.346091 4.635649 43 H 6.816075 5.598827 6.649528 8.330689 9.346449 44 H 7.242019 8.324909 3.666385 4.653233 7.098192 45 H 7.995478 6.727400 7.455549 9.302902 11.180915 46 H 5.518094 4.924042 4.365826 5.997859 9.479432 47 H 9.726751 8.522586 8.816964 10.741544 13.283003 48 H 7.835536 7.201493 6.436729 8.065944 11.908752 41 42 43 44 45 41 H 0.000000 42 H 6.217493 0.000000 43 H 10.472022 7.596062 0.000000 44 H 5.778454 4.165007 9.283869 0.000000 45 H 11.649218 9.215874 2.257398 10.094232 0.000000 46 H 8.466184 7.973294 4.789503 7.416766 4.295727 47 H 13.195565 11.109046 4.704657 11.264495 2.453953 48 H 10.508270 10.125171 6.341311 8.960244 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468530757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2276 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000503 -0.000002488 -0.000001808 2 9 0.000000491 -0.000001849 -0.000000262 3 9 0.000000000 0.000001143 0.000000418 4 8 -0.000000097 0.000001036 0.000000436 5 7 -0.000000403 -0.000000847 0.000002536 6 7 0.000000350 -0.000000020 -0.000001493 7 7 0.000000575 0.000000309 0.000002851 8 7 0.000000058 -0.000000938 0.000004911 9 7 -0.000000210 0.000002021 -0.000000622 10 6 0.000000054 0.000000077 0.000000050 11 6 -0.000000085 -0.000000335 -0.000001181 12 6 0.000000189 -0.000001034 0.000001246 13 6 -0.000000125 0.000000340 0.000000145 14 6 -0.000000032 0.000000709 -0.000002362 15 6 0.000000100 -0.000000959 -0.000001067 16 6 -0.000000349 -0.000000705 -0.000000305 17 6 -0.000000260 0.000001537 0.000000630 18 6 -0.000000139 -0.000001051 -0.000001484 19 6 0.000000541 -0.000000341 0.000000240 20 6 -0.000000513 0.000001822 0.000000650 21 6 0.000000090 -0.000001249 0.000003300 22 6 0.000000636 -0.000002262 -0.000001413 23 6 -0.000000426 0.000000866 0.000000047 24 6 0.000000290 -0.000000281 -0.000001088 25 6 -0.000000680 -0.000000035 0.000004307 26 6 0.000000317 -0.000001155 -0.000001282 27 6 -0.000000263 0.000001017 -0.000001027 28 6 0.000000227 -0.000000555 -0.000000976 29 6 -0.000000395 0.000001604 -0.000000768 30 6 -0.000000065 0.000000890 -0.000000942 31 6 -0.000000350 0.000001376 -0.000000732 32 1 0.000000256 -0.000000979 -0.000001633 33 1 0.000000168 -0.000001194 0.000001199 34 1 0.000000347 -0.000001987 0.000000734 35 1 -0.000000232 0.000001660 -0.000001928 36 1 -0.000000087 0.000001306 -0.000002153 37 1 -0.000000042 0.000000611 -0.000003193 38 1 -0.000000349 0.000001373 0.000001425 39 1 -0.000000432 0.000002327 0.000000704 40 1 0.000000167 -0.000001169 -0.000000292 41 1 -0.000000613 0.000002839 0.000000693 42 1 0.000000428 -0.000002319 0.000002743 43 1 0.000000646 -0.000003057 -0.000001839 44 1 -0.000000286 0.000000922 0.000004934 45 1 0.000000453 -0.000002057 -0.000001911 46 1 -0.000000253 0.000001498 -0.000000554 47 1 0.000000282 -0.000001016 -0.000001528 48 1 -0.000000481 0.000002599 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001372 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 0.000000093 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= 1.86D-11 DEPred=-2.34D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.04363845D-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: 0.37392 0.62608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 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 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.234973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706909 2.571203 2 9 0 -3.564564 -1.105316 1.741170 3 9 0 -7.000137 -1.093522 -1.430081 4 8 0 -0.861770 0.275488 -1.258432 5 7 0 -2.122304 2.034146 0.721364 6 7 0 1.547173 -1.025370 0.236487 7 7 0 -1.818829 2.733226 -0.392176 8 7 0 -3.501158 3.733171 0.724257 9 7 0 8.640340 0.951411 -1.672330 10 6 0 -1.551566 -0.214000 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423458 0.801866 1.019790 13 6 0 -3.028293 -0.454898 -0.473744 14 6 0 -0.802940 -2.518186 -0.931500 15 6 0 0.476647 -1.387761 0.874397 16 6 0 -3.962203 -0.885175 0.468908 17 6 0 -3.505774 -0.253412 -1.770220 18 6 0 2.647600 -0.971232 1.061108 19 6 0 -5.297947 -1.106803 0.179770 20 6 0 -4.837867 -0.462826 -2.111785 21 6 0 -3.127356 2.640802 1.370095 22 6 0 2.399824 -1.308855 2.368513 23 6 0 -5.713306 -0.886414 -1.124684 24 6 0 3.942193 -0.567592 0.494659 25 6 0 -2.675512 3.740231 -0.346805 26 6 0 5.121648 -0.596138 1.253089 27 6 0 4.007548 -0.140630 -0.839276 28 6 0 6.330158 -0.206257 0.701559 29 6 0 5.211348 0.250894 -1.402126 30 6 0 6.381971 0.221137 -0.632895 31 6 0 7.627025 0.623690 -1.206338 32 1 0 -1.531040 -2.011384 1.027985 33 1 0 -0.364668 1.030350 1.166968 34 1 0 -1.837365 0.404578 1.946597 35 1 0 -0.144505 -2.104957 -1.696929 36 1 0 -1.792994 -2.678368 -1.366036 37 1 0 -0.405635 -3.485383 -0.613008 38 1 0 -1.054407 1.230729 -1.320755 39 1 0 -2.797410 0.069857 -2.524665 40 1 0 -5.986398 -1.439289 0.947410 41 1 0 -5.196563 -0.303449 -3.122336 42 1 0 -3.541985 2.262164 2.294079 43 1 0 3.082639 -1.341129 3.205488 44 1 0 -2.695532 4.502743 -1.113354 45 1 0 5.102665 -0.931989 2.284632 46 1 0 3.095838 -0.119939 -1.425690 47 1 0 7.237115 -0.232946 1.296019 48 1 0 5.251790 0.581269 -2.434666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065153 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802166 7 N 5.923242 4.725797 6.524354 2.776119 1.349364 8 N 7.145673 4.944602 6.338848 4.780481 2.188135 9 N 9.346871 12.839074 15.775455 9.535108 11.078655 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662768 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142760 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964929 4.387511 5.647982 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946704 3.789755 6.065030 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122761 5.182873 6.602920 25 C 7.064434 5.350643 6.575792 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547424 7.725022 27 C 4.970870 8.057680 11.064636 4.905008 6.688821 28 C 6.075239 9.989727 13.528781 7.469771 8.744364 29 C 6.288261 9.419993 12.285301 6.074868 7.840386 30 C 6.762082 10.311606 13.470139 7.270903 8.800210 31 C 8.186766 11.701664 14.729316 8.496094 10.037671 32 H 2.769124 2.337694 6.065936 3.302333 4.099990 33 H 3.271452 3.889745 7.435385 2.588337 2.072547 34 H 3.395937 2.303301 6.348265 3.352709 2.058610 35 H 4.378571 4.951426 6.934977 2.524533 5.185750 36 H 4.785604 3.907389 5.443361 3.099036 5.164637 37 H 3.825303 4.602794 7.062299 3.843017 5.932344 38 H 5.198611 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850976 3.412644 6.090059 4.873476 2.130944 43 H 2.446807 6.810664 11.100099 6.172390 6.682423 44 H 7.999584 6.352468 7.067398 4.610143 3.128699 45 H 4.432395 8.685981 12.661082 7.041717 7.965044 46 H 4.899611 7.440492 10.142810 3.980829 6.039778 47 H 6.775534 10.845988 14.521417 8.507388 9.647209 48 H 7.111893 9.900014 12.406605 6.233189 8.151603 6 7 8 9 10 6 N 0.000000 7 N 5.084509 0.000000 8 N 6.954659 2.253119 0.000000 9 N 7.606856 10.686809 12.684550 0.000000 10 C 3.225045 2.970196 4.486083 10.372398 0.000000 11 C 2.493216 4.448518 5.927835 10.042245 1.560042 12 C 3.574494 2.424895 3.605097 10.418728 1.545763 13 C 4.665271 3.410805 4.381636 11.814030 1.533405 14 C 3.019226 5.375893 7.007238 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865857 2.552794 16 C 5.516059 4.292824 4.648321 12.914413 2.574927 17 C 5.491363 3.696592 4.702689 12.206116 2.546351 18 C 1.376179 5.981976 7.749329 6.861572 4.432244 19 C 6.845840 5.213176 5.191365 14.210643 3.864400 20 C 6.826389 4.720847 5.237969 13.559324 3.841438 21 C 6.047901 2.196903 1.322916 12.271474 3.592774 22 C 2.313636 6.461954 7.933927 7.770538 4.805819 23 C 7.388279 5.367058 5.445434 14.481184 4.329588 24 C 2.452006 6.698601 8.599579 5.392198 5.541386 25 C 6.393923 1.322884 1.352374 11.729580 4.116152 26 C 3.740934 7.871581 9.663093 4.830547 6.827412 27 C 2.827273 6.511959 8.592534 4.832111 5.603625 28 C 4.874852 8.731713 10.591241 3.508915 7.926340 29 C 4.211897 7.523654 9.620578 3.510231 6.895694 30 C 5.068024 8.580306 10.576033 2.591130 7.960845 31 C 6.462642 9.712732 11.714629 1.162478 9.278424 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957519 2.728608 4.163989 9.442352 2.158854 34 H 4.052694 3.300425 3.916868 11.098557 2.193349 35 H 2.786644 5.283347 7.156326 9.301371 2.825795 36 H 4.056748 5.498584 6.956651 11.050954 2.763861 37 H 3.253732 6.380986 7.967313 10.130991 3.498647 38 H 3.779312 1.924603 4.053503 9.705140 1.932045 39 H 5.262973 3.549459 4.946780 11.503293 2.706995 40 H 7.578354 6.047562 5.742870 15.050580 4.727331 41 H 7.568411 5.299458 5.827949 13.969148 4.711577 42 H 6.398523 3.226009 2.151714 12.878646 4.001154 43 H 3.357428 7.319013 8.674758 7.741892 5.824660 44 H 7.098074 2.102355 2.148974 11.892284 4.950476 45 H 4.104283 8.276846 9.910815 5.632041 7.117901 46 H 2.445608 5.776041 7.936566 5.652445 4.823359 47 H 5.841744 9.677722 11.461566 3.490392 8.904960 48 H 4.841542 7.667877 9.824835 3.492912 7.224388 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562498 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165915 6.696809 8.332073 6.600564 4.727167 27 C 5.215389 5.817237 7.052335 5.366755 4.118163 28 C 7.356754 7.825353 9.435241 7.674177 5.974062 29 C 6.577240 7.084483 8.321762 6.637842 5.503194 30 C 7.538502 7.999583 9.435858 7.695193 6.303438 31 C 8.912709 9.321944 10.734796 9.000624 7.713838 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179223 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635113 4.939404 40 H 5.147263 5.084136 3.426236 5.618057 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352772 6.869960 8.599345 6.909102 4.857626 46 H 4.561164 5.220549 6.206720 4.603942 3.709169 47 H 8.296816 8.726549 10.419209 8.650239 6.871338 48 H 7.040629 7.519366 8.571968 6.966052 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287336 6.818532 4.491423 4.968082 22 C 6.653074 7.288288 1.372840 8.005442 8.554122 23 C 2.367678 2.385499 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159366 25 C 4.869840 4.320258 7.246766 5.536081 5.045456 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110649 7.571616 2.480084 9.410854 8.942285 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431091 8.739453 3.759510 10.714058 10.099493 30 C 10.461350 9.964246 4.270470 11.783223 11.337535 31 C 11.806496 11.181524 5.699102 13.113765 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121119 35 H 4.555605 3.838192 4.085089 5.574611 4.989624 36 H 3.359767 2.996230 5.340807 4.140535 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779954 7.091264 4.347832 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580148 44 H 5.756533 4.869186 7.952468 6.317575 5.499395 45 H 9.245046 9.539785 2.743337 10.612904 10.879466 46 H 7.347859 6.611943 2.666417 8.602734 7.970695 47 H 11.248744 11.171924 4.654449 12.614968 12.548752 48 H 9.771329 8.822307 4.627364 10.999174 10.148674 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812727 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589198 7.940996 0.000000 26 C 8.862141 3.026626 11.096590 1.402549 9.064186 27 C 7.970228 3.773518 9.753597 1.402124 7.743830 28 C 9.899357 4.409307 12.200115 2.423994 9.888171 29 C 9.106638 4.955321 10.987198 2.424555 8.688598 30 C 10.014692 5.216016 12.155832 2.801069 9.721309 31 C 11.241151 6.621022 13.425779 4.229721 10.797865 32 H 4.930325 4.212156 4.836413 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642679 3.869750 34 H 2.645209 4.589949 5.111002 6.037924 4.133856 35 H 6.389543 4.861605 5.729211 4.885453 6.511148 36 H 6.128663 5.779458 4.317199 6.388265 6.558665 37 H 6.990752 4.636523 5.931933 5.352013 7.578437 38 H 3.677784 5.656137 5.121141 5.612102 3.142318 39 H 4.678437 7.270163 3.372959 7.412483 4.269611 40 H 4.999992 8.506777 2.161903 9.977062 6.282069 41 H 5.756055 9.426842 2.144175 9.832054 5.514583 42 H 1.081217 6.932734 5.129924 8.201119 3.147972 43 H 7.601874 1.080651 9.814571 2.947166 8.461401 44 H 3.133818 8.477070 6.176577 8.506080 1.081398 45 H 9.018562 2.730277 11.340668 2.164136 9.447441 46 H 7.359772 4.036574 8.847548 2.145799 7.026619 47 H 10.755751 5.070228 13.190915 3.407444 10.804868 48 H 9.430163 5.897187 11.140175 3.408207 8.785233 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072390 7.515527 8.387993 33 H 5.722984 4.951008 6.823965 6.188679 7.029329 34 H 7.064719 6.497795 8.284424 7.805250 8.616549 35 H 6.221857 4.672653 7.160941 5.858507 7.009833 36 H 7.681652 6.353257 8.739101 7.592278 8.704865 37 H 6.510063 5.542089 7.606029 6.792126 7.733711 38 H 6.935832 5.266482 7.790153 6.342427 7.536055 39 H 8.799230 7.013721 9.684898 8.089071 9.373511 40 H 11.144193 10.235122 12.380565 11.565750 12.578988 41 H 11.211400 9.484436 12.144831 10.563666 11.854744 42 H 9.182161 8.519788 10.299924 9.712259 10.545988 43 H 2.919663 4.319349 4.254877 5.319403 5.297118 44 H 9.628445 8.158879 10.340777 8.982225 10.048086 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346563 3.260658 0.000000 34 H 9.978161 2.602798 1.779958 0.000000 35 H 8.251235 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498964 4.712835 4.525490 1.776459 37 H 9.042133 2.476301 4.854054 4.871676 1.774444 38 H 8.703381 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528862 40 H 13.936277 4.492661 6.144198 4.648945 6.446966 41 H 12.999040 5.794676 6.597300 6.122058 5.549821 42 H 11.818812 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654396 5.370171 5.918749 44 H 11.027732 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837419 5.915376 7.075641 6.690402 46 H 4.597038 5.568311 4.474387 5.998660 3.809683 47 H 2.673509 8.950711 7.707118 9.120081 8.182327 48 H 2.674384 8.044787 6.687155 8.335635 6.072896 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392517 7.163948 4.507652 5.346110 4.635669 43 H 6.816072 5.598821 6.649547 8.330697 9.346443 44 H 7.242015 8.324911 3.666386 4.653242 7.098189 45 H 7.995457 6.727371 7.455581 9.302914 11.180914 46 H 5.518133 4.924123 4.365758 5.997844 9.479415 47 H 9.726741 8.522580 8.816982 10.741555 13.283000 48 H 7.835572 7.201567 6.436670 8.065932 11.908735 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596054 0.000000 44 H 5.778464 4.165007 9.283884 0.000000 45 H 11.649226 9.215892 2.257405 10.094280 0.000000 46 H 8.466180 7.973192 4.789498 7.416650 4.295727 47 H 13.195574 11.109036 4.704659 11.264515 2.453955 48 H 10.508268 10.125064 6.341306 8.960120 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472678998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1323 376. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002508 -0.000001759 2 9 0.000000372 -0.000001876 -0.000000280 3 9 -0.000000198 0.000001116 0.000000340 4 8 -0.000000263 0.000001174 0.000000522 5 7 0.000000107 -0.000000735 0.000002340 6 7 0.000000114 -0.000000184 -0.000001207 7 7 -0.000000250 0.000000311 0.000003199 8 7 -0.000000150 -0.000000767 0.000004416 9 7 -0.000000462 0.000001899 -0.000000547 10 6 0.000000015 0.000000075 0.000000202 11 6 0.000000111 -0.000000296 -0.000001294 12 6 0.000000172 -0.000001048 0.000001160 13 6 -0.000000047 0.000000354 0.000000064 14 6 -0.000000061 0.000000855 -0.000002255 15 6 0.000000205 -0.000000878 -0.000001315 16 6 0.000000144 -0.000000634 -0.000000015 17 6 -0.000000324 0.000001586 0.000000505 18 6 0.000000262 -0.000000963 -0.000001418 19 6 0.000000029 -0.000000420 0.000000025 20 6 -0.000000348 0.000001869 0.000000559 21 6 0.000000209 -0.000001614 0.000003317 22 6 0.000000512 -0.000002225 -0.000001627 23 6 -0.000000223 0.000000876 0.000000182 24 6 0.000000135 -0.000000340 -0.000001214 25 6 -0.000000030 0.000000118 0.000004179 26 6 0.000000085 -0.000001065 -0.000001458 27 6 -0.000000218 0.000000896 -0.000000688 28 6 0.000000104 -0.000000559 -0.000000952 29 6 -0.000000567 0.000001524 -0.000000801 30 6 -0.000000313 0.000000797 -0.000000848 31 6 0.000000360 0.000001653 -0.000001000 32 1 0.000000275 -0.000001084 -0.000001594 33 1 0.000000149 -0.000001184 0.000001170 34 1 0.000000353 -0.000002001 0.000000814 35 1 -0.000000249 0.000001631 -0.000001936 36 1 -0.000000146 0.000001254 -0.000002198 37 1 0.000000012 0.000000570 -0.000003252 38 1 -0.000000282 0.000001222 0.000001497 39 1 -0.000000491 0.000002343 0.000000704 40 1 0.000000221 -0.000001188 -0.000000197 41 1 -0.000000576 0.000002843 0.000000767 42 1 0.000000310 -0.000002396 0.000002982 43 1 0.000000647 -0.000003038 -0.000001808 44 1 -0.000000395 0.000001001 0.000004991 45 1 0.000000482 -0.000002031 -0.000001790 46 1 -0.000000220 0.000001482 -0.000000617 47 1 0.000000337 -0.000000981 -0.000001477 48 1 -0.000000428 0.000002567 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000060 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= -5.14D-11 DEPred=-4.23D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.57844569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57959 0.42041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 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1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 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0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 0.00000 1.39698 D8 3.10358 0.00000 -0.00000 0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 0.00000 -0.00000 -0.98874 D11 1.09639 -0.00000 -0.00000 0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 -0.00000 0.00000 -0.00000 -3.12600 D13 2.10485 -0.00000 -0.00001 0.00000 -0.00000 2.10485 D14 -2.09319 -0.00000 -0.00001 0.00000 -0.00000 -2.09320 D15 -0.03240 -0.00000 -0.00001 0.00000 -0.00000 -0.03240 D16 -0.00604 0.00000 -0.00000 0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 -0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 -0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 -0.00000 0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04983 -0.00000 -0.00002 -0.00000 -0.00002 -3.04986 D90 0.09230 -0.00000 -0.00002 -0.00000 -0.00002 0.09228 D91 0.09599 -0.00000 -0.00002 -0.00000 -0.00002 0.09597 D92 -3.04505 -0.00000 -0.00002 -0.00000 -0.00002 -3.04508 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.395056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706900 2.571203 2 9 0 -3.564566 -1.105324 1.741165 3 9 0 -7.000134 -1.093523 -1.430092 4 8 0 -0.861770 0.275497 -1.258426 5 7 0 -2.122311 2.034145 0.721374 6 7 0 1.547175 -1.025368 0.236486 7 7 0 -1.818835 2.733230 -0.392162 8 7 0 -3.501171 3.733166 0.724270 9 7 0 8.640347 0.951390 -1.672338 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566801 0.263277 12 6 0 -1.423462 0.801866 1.019797 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802936 -2.518179 -0.931505 15 6 0 0.476649 -1.387757 0.874395 16 6 0 -3.962204 -0.885179 0.468903 17 6 0 -3.505772 -0.253405 -1.770220 18 6 0 2.647602 -0.971228 1.061107 19 6 0 -5.297947 -1.106809 0.179763 20 6 0 -4.837864 -0.462820 -2.111788 21 6 0 -3.127368 2.640795 1.370104 22 6 0 2.399824 -1.308847 2.368513 23 6 0 -5.713304 -0.886414 -1.124691 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675521 3.740233 -0.346790 26 6 0 5.121646 -0.596113 1.253096 27 6 0 4.007556 -0.140660 -0.839287 28 6 0 6.330157 -0.206237 0.701563 29 6 0 5.211357 0.250859 -1.402139 30 6 0 6.381975 0.221126 -0.632901 31 6 0 7.627032 0.623674 -1.206346 32 1 0 -1.531038 -2.011384 1.027982 33 1 0 -0.364674 1.030352 1.166977 34 1 0 -1.837371 0.404573 1.946601 35 1 0 -0.144503 -2.104946 -1.696933 36 1 0 -1.792991 -2.678362 -1.366040 37 1 0 -0.405630 -3.485376 -0.613016 38 1 0 -1.054408 1.230738 -1.320745 39 1 0 -2.797407 0.069869 -2.524663 40 1 0 -5.986398 -1.439299 0.947400 41 1 0 -5.196559 -0.303439 -3.122340 42 1 0 -3.541998 2.262151 2.294086 43 1 0 3.082639 -1.341121 3.205488 44 1 0 -2.695541 4.502748 -1.113335 45 1 0 5.102659 -0.931938 2.284647 46 1 0 3.095849 -0.119987 -1.425707 47 1 0 7.237110 -0.232906 1.296030 48 1 0 5.251803 0.581210 -2.434686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602952 4.267239 6.291518 0.000000 5 N 5.065146 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708537 3.119299 4.802173 7 N 5.923234 4.725798 6.524354 2.776120 1.349363 8 N 7.145666 4.944601 6.338844 4.780481 2.188135 9 N 9.346872 12.839081 15.775456 9.535113 11.078675 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662761 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535797 6.250719 9.964930 4.387510 5.647986 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946697 3.789754 6.065026 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128628 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628526 11.122762 5.182874 6.602929 25 C 7.064427 5.350643 6.575790 4.015615 2.087523 26 C 4.701110 8.714803 12.425154 6.547420 7.725018 27 C 4.970870 8.057688 11.064638 4.905017 6.688849 28 C 6.075239 9.989729 13.528780 7.469768 8.744365 29 C 6.288261 9.420002 12.285302 6.074877 7.840415 30 C 6.762083 10.311613 13.470140 7.270906 8.800226 31 C 8.186767 11.701672 14.729317 8.496098 10.037690 32 H 2.769124 2.337694 6.065938 3.302334 4.099990 33 H 3.271443 3.889745 7.435385 2.588337 2.072547 34 H 3.395932 2.303302 6.348265 3.352709 2.058610 35 H 4.378574 4.951424 6.934973 2.524533 5.185750 36 H 4.785606 3.907385 5.443359 3.099038 5.164637 37 H 3.825309 4.602792 7.062298 3.843018 5.932344 38 H 5.198605 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853685 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850971 3.412642 6.090053 4.873475 2.130944 43 H 2.446807 6.810667 11.100100 6.172385 6.682420 44 H 7.999576 6.352469 7.067397 4.610143 3.128699 45 H 4.432395 8.685979 12.661081 7.041709 7.965027 46 H 4.899611 7.440504 10.142813 3.980846 6.039821 47 H 6.775535 10.845989 14.521416 8.507384 9.647203 48 H 7.111894 9.900026 12.406607 6.233203 8.151644 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686829 12.684576 0.000000 10 C 3.225047 2.970197 4.486082 10.372404 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574500 2.424895 3.605097 10.418744 1.545763 13 C 4.665273 3.410805 4.381634 11.814035 1.533405 14 C 3.019224 5.375894 7.007237 10.087733 2.549315 15 C 1.297799 4.884255 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648319 12.914418 2.574927 17 C 5.491363 3.696591 4.702685 12.206118 2.546351 18 C 1.376179 5.981978 7.749334 6.861573 4.432245 19 C 6.845841 5.213177 5.191363 14.210647 3.864400 20 C 6.826389 4.720846 5.237965 13.559325 3.841438 21 C 6.047908 2.196903 1.322916 12.271498 3.592773 22 C 2.313635 6.461950 7.933925 7.770539 4.805817 23 C 7.388279 5.367058 5.445430 14.481186 4.329588 24 C 2.452006 6.698608 8.599590 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729604 4.116152 26 C 3.740935 7.871574 9.663089 4.830548 6.827410 27 C 2.827272 6.511989 8.592567 4.832112 5.603635 28 C 4.874853 8.731711 10.591243 3.508915 7.926340 29 C 4.211897 7.523685 9.620615 3.510232 6.895704 30 C 5.068025 8.580321 10.576054 2.591131 7.960850 31 C 6.462643 9.712751 11.714654 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957527 2.728607 4.163989 9.442370 2.158854 34 H 4.052700 3.300425 3.916868 11.098572 2.193349 35 H 2.786642 5.283348 7.156325 9.301365 2.825794 36 H 4.056746 5.498585 6.956649 11.050948 2.763862 37 H 3.253727 6.380987 7.967312 10.130980 3.498647 38 H 3.779315 1.924604 4.053503 9.705150 1.932045 39 H 5.262973 3.549459 4.946776 11.503294 2.706995 40 H 7.578355 6.047562 5.742868 15.050585 4.727331 41 H 7.568411 5.299457 5.827944 13.969147 4.711577 42 H 6.398531 3.226009 2.151714 12.878671 4.001153 43 H 3.357428 7.319008 8.674755 7.741894 5.824658 44 H 7.098080 2.102355 2.148974 11.892309 4.950476 45 H 4.104285 8.276826 9.910795 5.632042 7.117895 46 H 2.445606 5.776088 7.936615 5.652445 4.823375 47 H 5.841745 9.677712 11.461558 3.490393 8.904958 48 H 4.841541 7.667922 9.824886 3.492912 7.224401 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218422 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570740 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562506 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696807 8.332071 6.600567 4.727168 27 C 5.215388 5.817259 7.052341 5.366743 4.118162 28 C 7.356755 7.825354 9.435240 7.674178 5.974063 29 C 6.577239 7.084505 8.321768 6.637830 5.503193 30 C 7.538502 7.999596 9.435861 7.695188 6.303438 31 C 8.912709 9.321958 10.734800 9.000619 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145814 2.576951 34 H 2.761205 1.090013 2.831088 4.230370 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618055 6.463665 41 H 5.624589 5.710976 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611317 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352774 6.869947 8.599340 6.909113 4.857628 46 H 4.561162 5.220582 6.206730 4.603921 3.709167 47 H 8.296817 8.726545 10.419207 8.650245 6.871339 48 H 7.040627 7.519396 8.571977 6.966035 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287332 6.818538 4.491420 4.968078 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159366 25 C 4.869840 4.320256 7.246770 5.536080 5.045454 26 C 9.122217 9.148236 2.509675 10.487171 10.513423 27 C 8.110655 7.571620 2.480084 9.410859 8.942287 28 C 10.317354 10.141866 3.778320 11.674592 11.519787 29 C 9.431097 8.739456 3.759510 10.714063 10.099495 30 C 10.461354 9.964247 4.270471 11.783226 11.337535 31 C 11.806501 11.181526 5.699103 13.113769 12.544876 32 H 2.737056 3.849676 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618195 5.466190 5.743631 34 H 2.891707 4.126895 4.774087 4.169122 5.121119 35 H 4.555603 3.838190 4.085088 5.574607 4.989621 36 H 3.359763 2.996231 5.340806 4.140532 3.838753 37 H 4.536606 4.625542 4.294863 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662452 4.779950 7.091271 4.347828 5.340081 43 H 7.571432 8.327542 2.219110 8.913144 9.580147 44 H 5.756533 4.869185 7.952471 6.317574 5.499393 45 H 9.245044 9.539781 2.743337 10.612903 10.879463 46 H 7.347869 6.611950 2.666417 8.602741 7.970699 47 H 11.248744 11.171921 4.654449 12.614968 12.548749 48 H 9.771338 8.822313 4.627364 10.999181 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812738 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589196 7.941005 0.000000 26 C 8.862138 3.026625 11.096589 1.402549 9.064179 27 C 7.970259 3.773519 9.753600 1.402124 7.743862 28 C 9.899360 4.409307 12.200115 2.423995 9.888170 29 C 9.106671 4.955322 10.987201 2.424555 8.688633 30 C 10.014711 5.216017 12.155833 2.801070 9.721328 31 C 11.241173 6.621023 13.425781 4.229721 10.797887 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642689 3.869749 34 H 2.645209 4.589949 5.111002 6.037932 4.133856 35 H 6.389542 4.861607 5.729208 4.885451 6.511148 36 H 6.128660 5.779459 4.317196 6.388263 6.558665 37 H 6.990750 4.636525 5.931932 5.352008 7.578437 38 H 3.677784 5.656132 5.121141 5.612105 3.142318 39 H 4.678434 7.270161 3.372959 7.412482 4.269609 40 H 4.999990 8.506779 2.161903 9.977065 6.282068 41 H 5.756051 9.426841 2.144175 9.832053 5.514580 42 H 1.081217 6.932735 5.129919 8.201131 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461397 44 H 3.133818 8.477066 6.176576 8.506088 1.081399 45 H 9.018544 2.730277 11.340666 2.164136 9.447419 46 H 7.359817 4.036576 8.847553 2.145799 7.026669 47 H 10.755745 5.070228 13.190913 3.407444 10.804858 48 H 9.430208 5.897188 11.140179 3.408207 8.785284 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136963 8.072391 7.515525 8.387992 33 H 5.722981 4.951036 6.823967 6.188706 7.029344 34 H 7.064718 6.497816 8.284427 7.805271 8.616562 35 H 6.221862 4.672640 7.160943 5.858494 7.009829 36 H 7.681655 6.353246 8.739103 7.592267 8.704860 37 H 6.510068 5.542069 7.606030 6.792106 7.733702 38 H 6.935826 5.266498 7.790150 6.342444 7.536063 39 H 8.799227 7.013724 9.684896 8.089074 9.373511 40 H 11.144194 10.235127 12.380566 11.565755 12.578992 41 H 11.211398 9.484437 12.144829 10.563667 11.854743 42 H 9.182160 8.519818 10.299928 9.712291 10.546008 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628437 8.158912 10.340775 8.982261 10.048105 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346580 3.260657 0.000000 34 H 9.978176 2.602797 1.779958 0.000000 35 H 8.251229 3.058822 4.252123 4.736964 0.000000 36 H 9.983274 2.498964 4.712836 4.525489 1.776459 37 H 9.042122 2.476301 4.854055 4.871676 1.774444 38 H 8.703390 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307736 4.524260 4.585400 3.528860 40 H 13.936282 4.492662 6.144199 4.648946 6.446962 41 H 12.999040 5.794678 6.597299 6.122058 5.549818 42 H 11.818835 4.889794 3.589303 2.545014 6.822224 43 H 6.631455 5.145561 4.654393 5.370171 5.918751 44 H 11.027755 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837422 5.915360 7.075630 6.690413 46 H 4.597039 5.568308 4.474428 5.998690 3.809659 47 H 2.673509 8.950713 7.707113 9.120078 8.182333 48 H 2.674384 8.044784 6.687191 8.335663 6.072877 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415591 0.000000 40 H 4.946913 6.145430 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163946 4.507652 5.346107 4.635665 43 H 6.816073 5.598823 6.649542 8.330694 9.346445 44 H 7.242016 8.324911 3.666386 4.653240 7.098190 45 H 7.995467 6.727387 7.455567 9.302909 11.180913 46 H 5.518115 4.924090 4.365788 5.997851 9.479422 47 H 9.726746 8.522587 8.816974 10.741550 13.283000 48 H 7.835556 7.201538 6.436696 8.065938 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778462 4.165007 9.283879 0.000000 45 H 11.649223 9.215877 2.257401 10.094257 0.000000 46 H 8.466182 7.973234 4.789500 7.416702 4.295727 47 H 13.195571 11.109033 4.704658 11.264503 2.453954 48 H 10.508270 10.125107 6.341309 8.960174 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470311523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000526 -0.000002505 -0.000001762 2 9 0.000000372 -0.000001854 -0.000000339 3 9 -0.000000233 0.000001116 0.000000320 4 8 -0.000000201 0.000001128 0.000000470 5 7 -0.000000064 -0.000000925 0.000002725 6 7 0.000000180 -0.000000136 -0.000001230 7 7 -0.000000068 0.000000301 0.000002946 8 7 0.000000115 -0.000000979 0.000004391 9 7 -0.000000321 0.000001958 -0.000000603 10 6 -0.000000020 0.000000029 0.000000189 11 6 0.000000074 -0.000000278 -0.000001295 12 6 0.000000176 -0.000001088 0.000001108 13 6 -0.000000092 0.000000327 0.000000245 14 6 -0.000000065 0.000000843 -0.000002249 15 6 0.000000215 -0.000000903 -0.000001275 16 6 -0.000000014 -0.000000653 -0.000000072 17 6 -0.000000300 0.000001583 0.000000511 18 6 0.000000111 -0.000001008 -0.000001387 19 6 0.000000194 -0.000000374 0.000000024 20 6 -0.000000467 0.000001846 0.000000529 21 6 0.000000161 -0.000001374 0.000003156 22 6 0.000000529 -0.000002237 -0.000001620 23 6 -0.000000131 0.000000868 0.000000307 24 6 0.000000160 -0.000000352 -0.000001171 25 6 -0.000000406 0.000000387 0.000004330 26 6 0.000000340 -0.000001043 -0.000001471 27 6 -0.000000143 0.000000983 -0.000000851 28 6 0.000000132 -0.000000450 -0.000001364 29 6 -0.000000167 0.000001567 -0.000000601 30 6 -0.000000116 0.000000844 -0.000000871 31 6 -0.000000418 0.000001398 -0.000000659 32 1 0.000000271 -0.000001078 -0.000001597 33 1 0.000000208 -0.000001169 0.000001171 34 1 0.000000349 -0.000002004 0.000000812 35 1 -0.000000232 0.000001644 -0.000001948 36 1 -0.000000158 0.000001256 -0.000002203 37 1 0.000000013 0.000000565 -0.000003242 38 1 -0.000000313 0.000001265 0.000001516 39 1 -0.000000447 0.000002353 0.000000651 40 1 0.000000232 -0.000001170 -0.000000228 41 1 -0.000000567 0.000002843 0.000000742 42 1 0.000000367 -0.000002391 0.000002925 43 1 0.000000647 -0.000003041 -0.000001811 44 1 -0.000000355 0.000000931 0.000005003 45 1 0.000000456 -0.000002080 -0.000001790 46 1 -0.000000272 0.000001507 -0.000000607 47 1 0.000000229 -0.000001025 -0.000001517 48 1 -0.000000486 0.000002577 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005003 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.18D-11 DEPred=-1.40D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.50465888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62277 0.37723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90784 -0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 -0.00000 0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 0.00000 1.90658 A27 2.14759 0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 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3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.248922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706903 2.571203 2 9 0 -3.564566 -1.105322 1.741167 3 9 0 -7.000135 -1.093522 -1.430087 4 8 0 -0.861770 0.275493 -1.258428 5 7 0 -2.122308 2.034145 0.721370 6 7 0 1.547175 -1.025369 0.236486 7 7 0 -1.818833 2.733229 -0.392167 8 7 0 -3.501166 3.733168 0.724265 9 7 0 8.640345 0.951397 -1.672335 10 6 0 -1.551567 -0.213998 -0.138218 11 6 0 -0.886395 -1.566802 0.263277 12 6 0 -1.423461 0.801866 1.019794 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802938 -2.518182 -0.931503 15 6 0 0.476648 -1.387759 0.874396 16 6 0 -3.962204 -0.885178 0.468905 17 6 0 -3.505773 -0.253407 -1.770220 18 6 0 2.647601 -0.971229 1.061107 19 6 0 -5.297947 -1.106807 0.179766 20 6 0 -4.837866 -0.462822 -2.111787 21 6 0 -3.127364 2.640797 1.370101 22 6 0 2.399824 -1.308849 2.368513 23 6 0 -5.713305 -0.886414 -1.124688 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675517 3.740232 -0.346795 26 6 0 5.121647 -0.596122 1.253093 27 6 0 4.007553 -0.140649 -0.839283 28 6 0 6.330158 -0.206244 0.701562 29 6 0 5.211354 0.250872 -1.402134 30 6 0 6.381974 0.221131 -0.632899 31 6 0 7.627030 0.623680 -1.206343 32 1 0 -1.531039 -2.011384 1.027983 33 1 0 -0.364671 1.030351 1.166974 34 1 0 -1.837369 0.404574 1.946599 35 1 0 -0.144503 -2.104950 -1.696932 36 1 0 -1.792992 -2.678364 -1.366039 37 1 0 -0.405632 -3.485379 -0.613013 38 1 0 -1.054407 1.230734 -1.320749 39 1 0 -2.797408 0.069864 -2.524663 40 1 0 -5.986398 -1.439295 0.947404 41 1 0 -5.196561 -0.303442 -3.122338 42 1 0 -3.541994 2.262156 2.294083 43 1 0 3.082639 -1.341123 3.205488 44 1 0 -2.695537 4.502747 -1.113342 45 1 0 5.102661 -0.931957 2.284641 46 1 0 3.095845 -0.119969 -1.425701 47 1 0 7.237112 -0.232921 1.296026 48 1 0 5.251799 0.581231 -2.434679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065149 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708537 3.119299 4.802171 7 N 5.923237 4.725798 6.524354 2.776120 1.349364 8 N 7.145669 4.944602 6.338845 4.780481 2.188135 9 N 9.346872 12.839079 15.775456 9.535112 11.078668 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905932 14 C 3.915660 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964930 4.387510 5.647985 19 C 6.529319 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946700 3.789755 6.065027 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128629 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628525 11.122762 5.182874 6.602926 25 C 7.064429 5.350644 6.575791 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547421 7.725019 27 C 4.970870 8.057685 11.064638 4.905014 6.688839 28 C 6.075239 9.989728 13.528781 7.469769 8.744365 29 C 6.288261 9.419998 12.285302 6.074874 7.840404 30 C 6.762082 10.311611 13.470140 7.270905 8.800220 31 C 8.186767 11.701669 14.729318 8.496097 10.037683 32 H 2.769124 2.337694 6.065938 3.302334 4.099990 33 H 3.271446 3.889745 7.435385 2.588337 2.072547 34 H 3.395933 2.303302 6.348265 3.352709 2.058610 35 H 4.378573 4.951425 6.934975 2.524533 5.185750 36 H 4.785606 3.907386 5.443360 3.099037 5.164636 37 H 3.825307 4.602792 7.062299 3.843018 5.932344 38 H 5.198607 4.597106 6.384811 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850973 3.412642 6.090054 4.873475 2.130944 43 H 2.446807 6.810666 11.100099 6.172387 6.682421 44 H 7.999579 6.352469 7.067398 4.610143 3.128699 45 H 4.432395 8.685979 12.661082 7.041712 7.965033 46 H 4.899611 7.440500 10.142812 3.980840 6.039805 47 H 6.775534 10.845989 14.521417 8.507386 9.647205 48 H 7.111894 9.900022 12.406607 6.233199 8.151629 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954664 2.253119 0.000000 9 N 7.606857 10.686822 12.684567 0.000000 10 C 3.225046 2.970197 4.486082 10.372402 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574498 2.424895 3.605097 10.418738 1.545763 13 C 4.665273 3.410806 4.381635 11.814034 1.533405 14 C 3.019225 5.375894 7.007237 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648320 12.914416 2.574927 17 C 5.491363 3.696592 4.702686 12.206118 2.546351 18 C 1.376179 5.981977 7.749332 6.861573 4.432244 19 C 6.845841 5.213177 5.191363 14.210646 3.864400 20 C 6.826389 4.720847 5.237966 13.559326 3.841438 21 C 6.047906 2.196903 1.322916 12.271490 3.592773 22 C 2.313636 6.461951 7.933925 7.770539 4.805818 23 C 7.388279 5.367058 5.445431 14.481186 4.329588 24 C 2.452006 6.698605 8.599585 5.392199 5.541387 25 C 6.393927 1.322884 1.352374 11.729595 4.116152 26 C 3.740935 7.871576 9.663090 4.830547 6.827411 27 C 2.827272 6.511978 8.592555 4.832112 5.603631 28 C 4.874852 8.731712 10.591242 3.508915 7.926340 29 C 4.211897 7.523673 9.620601 3.510231 6.895701 30 C 5.068025 8.580316 10.576046 2.591131 7.960849 31 C 6.462643 9.712744 11.714645 1.162478 9.278428 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957524 2.728607 4.163989 9.442364 2.158854 34 H 4.052698 3.300425 3.916868 11.098567 2.193349 35 H 2.786642 5.283348 7.156326 9.301367 2.825795 36 H 4.056747 5.498585 6.956650 11.050950 2.763861 37 H 3.253729 6.380987 7.967312 10.130985 3.498647 38 H 3.779314 1.924604 4.053503 9.705146 1.932045 39 H 5.262973 3.549459 4.946777 11.503294 2.706995 40 H 7.578355 6.047562 5.742869 15.050584 4.727331 41 H 7.568411 5.299458 5.827945 13.969148 4.711577 42 H 6.398528 3.226009 2.151714 12.878662 4.001153 43 H 3.357428 7.319009 8.674755 7.741893 5.824658 44 H 7.098077 2.102355 2.148974 11.892300 4.950476 45 H 4.104284 8.276833 9.910802 5.632042 7.117897 46 H 2.445607 5.776070 7.936597 5.652445 4.823369 47 H 5.841745 9.677715 11.461561 3.490393 8.904959 48 H 4.841542 7.667906 9.824868 3.492912 7.224397 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570740 6.186446 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562503 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165916 6.696807 8.332072 6.600566 4.727167 27 C 5.215388 5.817251 7.052339 5.366748 4.118163 28 C 7.356755 7.825353 9.435241 7.674178 5.974062 29 C 6.577239 7.084497 8.321766 6.637835 5.503193 30 C 7.538502 7.999591 9.435860 7.695190 6.303438 31 C 8.912709 9.321953 10.734799 9.000621 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912434 6.384235 5.611316 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352773 6.869952 8.599342 6.909109 4.857627 46 H 4.561163 5.220570 6.206727 4.603929 3.709168 47 H 8.296817 8.726546 10.419208 8.650243 6.871339 48 H 7.040628 7.519385 8.571974 6.966041 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818536 4.491421 4.968079 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261216 9.159366 25 C 4.869840 4.320257 7.246768 5.536081 5.045455 26 C 9.122217 9.148237 2.509674 10.487171 10.513424 27 C 8.110653 7.571619 2.480084 9.410858 8.942287 28 C 10.317353 10.141866 3.778320 11.674592 11.519788 29 C 9.431095 8.739456 3.759510 10.714061 10.099495 30 C 10.461352 9.964247 4.270471 11.783225 11.337535 31 C 11.806500 11.181526 5.699103 13.113767 12.544877 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891706 4.126895 4.774085 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359764 2.996230 5.340806 4.140533 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662453 4.779951 7.091269 4.347829 5.340082 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756533 4.869186 7.952469 6.317575 5.499394 45 H 9.245045 9.539783 2.743337 10.612903 10.879464 46 H 7.347865 6.611948 2.666417 8.602739 7.970698 47 H 11.248744 11.171923 4.654449 12.614968 12.548750 48 H 9.771335 8.822312 4.627364 10.999179 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035105 8.843289 0.000000 24 C 7.812734 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589197 7.941001 0.000000 26 C 8.862139 3.026625 11.096589 1.402549 9.064181 27 C 7.970248 3.773518 9.753599 1.402124 7.743850 28 C 9.899358 4.409307 12.200115 2.423994 9.888170 29 C 9.106659 4.955321 10.987200 2.424555 8.688620 30 C 10.014704 5.216017 12.155833 2.801069 9.721321 31 C 11.241165 6.621023 13.425780 4.229721 10.797879 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642685 3.869750 34 H 2.645209 4.589949 5.111002 6.037929 4.133856 35 H 6.389543 4.861606 5.729210 4.885452 6.511149 36 H 6.128661 5.779459 4.317197 6.388264 6.558665 37 H 6.990751 4.636525 5.931933 5.352011 7.578437 38 H 3.677784 5.656134 5.121141 5.612104 3.142318 39 H 4.678435 7.270161 3.372959 7.412483 4.269610 40 H 4.999990 8.506779 2.161903 9.977064 6.282069 41 H 5.756052 9.426842 2.144175 9.832054 5.514581 42 H 1.081217 6.932735 5.129920 8.201126 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461398 44 H 3.133818 8.477067 6.176576 8.506085 1.081399 45 H 9.018551 2.730277 11.340667 2.164136 9.447426 46 H 7.359800 4.036575 8.847552 2.145799 7.026650 47 H 10.755747 5.070228 13.190914 3.407444 10.804861 48 H 9.430192 5.897187 11.140178 3.408207 8.785265 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722982 4.951025 6.823966 6.188696 7.029339 34 H 7.064718 6.497808 8.284425 7.805263 8.616557 35 H 6.221860 4.672645 7.160942 5.858499 7.009830 36 H 7.681654 6.353250 8.739102 7.592271 8.704862 37 H 6.510067 5.542077 7.606031 6.792114 7.733706 38 H 6.935828 5.266492 7.790151 6.342438 7.536060 39 H 8.799228 7.013724 9.684897 8.089074 9.373511 40 H 11.144193 10.235125 12.380566 11.565753 12.578990 41 H 11.211399 9.484437 12.144830 10.563667 11.854744 42 H 9.182161 8.519807 10.299927 9.712280 10.546001 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628439 8.158900 10.340776 8.982248 10.048098 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346574 3.260657 0.000000 34 H 9.978170 2.602797 1.779958 0.000000 35 H 8.251232 3.058822 4.252122 4.736964 0.000000 36 H 9.983276 2.498964 4.712836 4.525489 1.776459 37 H 9.042127 2.476301 4.854055 4.871676 1.774444 38 H 8.703387 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307735 4.524260 4.585400 3.528862 40 H 13.936280 4.492662 6.144198 4.648945 6.446964 41 H 12.999041 5.794677 6.597299 6.122058 5.549820 42 H 11.818827 4.889795 3.589303 2.545015 6.822225 43 H 6.631455 5.145561 4.654394 5.370171 5.918750 44 H 11.027747 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837421 5.915366 7.075634 6.690409 46 H 4.597039 5.568309 4.474413 5.998679 3.809668 47 H 2.673509 8.950712 7.707115 9.120079 8.182331 48 H 2.674384 8.044785 6.687178 8.335652 6.072884 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691989 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346107 4.635666 43 H 6.816073 5.598823 6.649543 8.330695 9.346444 44 H 7.242016 8.324911 3.666386 4.653241 7.098190 45 H 7.995463 6.727381 7.455572 9.302911 11.180913 46 H 5.518122 4.924103 4.365777 5.997849 9.479419 47 H 9.726744 8.522585 8.816977 10.741552 13.283000 48 H 7.835562 7.201550 6.436686 8.065937 11.908740 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778463 4.165007 9.283880 0.000000 45 H 11.649224 9.215883 2.257402 10.094265 0.000000 46 H 8.466182 7.973219 4.789499 7.416683 4.295727 47 H 13.195573 11.109034 4.704658 11.264507 2.453955 48 H 10.508270 10.125092 6.341308 8.960154 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471027644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2415 908. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000550 -0.000002508 -0.000001677 2 9 0.000000373 -0.000001851 -0.000000366 3 9 -0.000000230 0.000001116 0.000000306 4 8 -0.000000193 0.000001107 0.000000479 5 7 -0.000000148 -0.000001015 0.000002919 6 7 0.000000208 -0.000000165 -0.000001222 7 7 0.000000107 0.000000295 0.000002804 8 7 0.000000277 -0.000001161 0.000004361 9 7 -0.000000353 0.000001942 -0.000000590 10 6 -0.000000040 0.000000015 0.000000162 11 6 0.000000050 -0.000000306 -0.000001312 12 6 0.000000183 -0.000001124 0.000001072 13 6 -0.000000079 0.000000307 0.000000391 14 6 -0.000000078 0.000000854 -0.000002227 15 6 0.000000235 -0.000000859 -0.000001344 16 6 -0.000000062 -0.000000653 -0.000000114 17 6 -0.000000293 0.000001590 0.000000484 18 6 0.000000099 -0.000000979 -0.000001378 19 6 0.000000225 -0.000000359 -0.000000041 20 6 -0.000000509 0.000001844 0.000000512 21 6 0.000000054 -0.000001182 0.000003091 22 6 0.000000520 -0.000002242 -0.000001664 23 6 -0.000000108 0.000000841 0.000000437 24 6 0.000000133 -0.000000368 -0.000001133 25 6 -0.000000645 0.000000526 0.000004459 26 6 0.000000321 -0.000001029 -0.000001469 27 6 -0.000000174 0.000000954 -0.000000830 28 6 0.000000118 -0.000000457 -0.000001312 29 6 -0.000000216 0.000001556 -0.000000661 30 6 -0.000000146 0.000000814 -0.000000816 31 6 -0.000000242 0.000001460 -0.000000740 32 1 0.000000267 -0.000001084 -0.000001593 33 1 0.000000234 -0.000001158 0.000001164 34 1 0.000000344 -0.000001994 0.000000822 35 1 -0.000000224 0.000001649 -0.000001957 36 1 -0.000000160 0.000001253 -0.000002205 37 1 0.000000020 0.000000565 -0.000003245 38 1 -0.000000321 0.000001311 0.000001493 39 1 -0.000000430 0.000002371 0.000000628 40 1 0.000000248 -0.000001165 -0.000000246 41 1 -0.000000562 0.000002850 0.000000733 42 1 0.000000404 -0.000002407 0.000002884 43 1 0.000000635 -0.000003045 -0.000001812 44 1 -0.000000323 0.000000901 0.000005001 45 1 0.000000451 -0.000002052 -0.000001788 46 1 -0.000000276 0.000001485 -0.000000617 47 1 0.000000233 -0.000001000 -0.000001509 48 1 -0.000000476 0.000002558 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001365 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 0.000000048 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 3.09D-11 DEPred=-3.25D-12 R=-9.52D+00 Trust test=-9.52D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.67998378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 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0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.870810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706887 2.571201 2 9 0 -3.564567 -1.105336 1.741161 3 9 0 -7.000132 -1.093523 -1.430099 4 8 0 -0.861772 0.275511 -1.258420 5 7 0 -2.122321 2.034143 0.721388 6 7 0 1.547179 -1.025367 0.236482 7 7 0 -1.818845 2.733237 -0.392144 8 7 0 -3.501190 3.733156 0.724288 9 7 0 8.640359 0.951358 -1.672346 10 6 0 -1.551568 -0.213992 -0.138215 11 6 0 -0.886391 -1.566796 0.263271 12 6 0 -1.423467 0.801865 1.019804 13 6 0 -3.028292 -0.454893 -0.473746 14 6 0 -0.802931 -2.518167 -0.931517 15 6 0 0.476651 -1.387752 0.874391 16 6 0 -3.962204 -0.885184 0.468899 17 6 0 -3.505771 -0.253394 -1.770220 18 6 0 2.647604 -0.971223 1.061105 19 6 0 -5.297946 -1.106815 0.179757 20 6 0 -4.837863 -0.462811 -2.111790 21 6 0 -3.127384 2.640783 1.370117 22 6 0 2.399823 -1.308835 2.368512 23 6 0 -5.713303 -0.886413 -1.124696 24 6 0 3.942199 -0.567592 0.494655 25 6 0 -2.675537 3.740235 -0.346768 26 6 0 5.121642 -0.596074 1.253106 27 6 0 4.007569 -0.140705 -0.839303 28 6 0 6.330156 -0.206207 0.701573 29 6 0 5.211373 0.250805 -1.402156 30 6 0 6.381984 0.221111 -0.632906 31 6 0 7.627042 0.623649 -1.206352 32 1 0 -1.531033 -2.011387 1.027973 33 1 0 -0.364679 1.030355 1.166985 34 1 0 -1.837373 0.404566 1.946607 35 1 0 -0.144501 -2.104926 -1.696944 36 1 0 -1.792985 -2.678352 -1.366052 37 1 0 -0.405619 -3.485364 -0.613034 38 1 0 -1.054411 1.230752 -1.320734 39 1 0 -2.797407 0.069886 -2.524660 40 1 0 -5.986397 -1.439312 0.947392 41 1 0 -5.196557 -0.303424 -3.122341 42 1 0 -3.542015 2.262132 2.294095 43 1 0 3.082637 -1.341109 3.205488 44 1 0 -2.695558 4.502755 -1.113309 45 1 0 5.102648 -0.931861 2.284670 46 1 0 3.095869 -0.120061 -1.425733 47 1 0 7.237103 -0.232846 1.296050 48 1 0 5.251827 0.581121 -2.434715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432681 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602946 4.267239 6.291518 0.000000 5 N 5.065135 3.602268 6.180957 2.932816 0.000000 6 N 2.560107 5.329203 8.708540 3.119304 4.802183 7 N 5.923223 4.725799 6.524353 2.776120 1.349364 8 N 7.145655 4.944598 6.338834 4.780479 2.188135 9 N 9.346873 12.839091 15.775462 9.535124 11.078703 10 C 3.854539 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361549 2.389612 3.834600 12 C 3.662750 2.956701 6.379162 2.404758 1.447742 13 C 5.009912 2.369910 4.134969 2.417233 2.905930 14 C 3.915667 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142764 7.829401 3.017731 4.299701 16 C 5.223069 1.351011 3.588678 3.734103 3.459969 17 C 6.249380 3.613731 3.609994 2.744524 3.654432 18 C 2.535797 6.250722 9.964931 4.387511 5.647992 19 C 6.529318 2.332935 2.342915 4.864033 4.499286 20 C 7.394558 4.108449 2.353275 4.133118 4.651435 21 C 5.946686 3.789751 6.065018 4.199610 1.341273 22 C 1.711199 6.000744 10.140757 5.128624 5.859889 23 C 7.488702 3.588610 1.338692 4.990521 4.983254 24 C 3.976587 7.628531 11.122765 5.182879 6.602941 25 C 7.064416 5.350643 6.575785 4.015616 2.087524 26 C 4.701110 8.714802 12.425154 6.547417 7.725009 27 C 4.970871 8.057701 11.064646 4.905036 6.688892 28 C 6.075239 9.989730 13.528781 7.469769 8.744365 29 C 6.288262 9.420015 12.285310 6.074896 7.840459 30 C 6.762083 10.311621 13.470145 7.270916 8.800249 31 C 8.186768 11.701681 14.729323 8.496109 10.037716 32 H 2.769125 2.337696 6.065940 3.302334 4.099991 33 H 3.271432 3.889747 7.435384 2.588336 2.072547 34 H 3.395920 2.303304 6.348267 3.352708 2.058610 35 H 4.378580 4.951424 6.934971 2.524532 5.185749 36 H 4.785611 3.907384 5.443359 3.099040 5.164637 37 H 3.825319 4.602795 7.062301 3.843017 5.932344 38 H 5.198596 4.597106 6.384811 0.976462 2.440518 39 H 6.457112 4.490758 4.496051 2.322139 3.853683 40 H 6.932519 2.570383 2.607622 5.836780 5.200678 41 H 8.350050 5.192312 2.596309 4.753918 5.448798 42 H 5.850960 3.412636 6.090042 4.873473 2.130943 43 H 2.446806 6.810665 11.100098 6.172382 6.682414 44 H 7.999565 6.352468 7.067393 4.610144 3.128699 45 H 4.432396 8.685972 12.661079 7.041700 7.964998 46 H 4.899613 7.440523 10.142824 3.980878 6.039886 47 H 6.775534 10.845987 14.521415 8.507380 9.647190 48 H 7.111895 9.900044 12.406618 6.233229 8.151706 6 7 8 9 10 6 N 0.000000 7 N 5.084525 0.000000 8 N 6.954677 2.253119 0.000000 9 N 7.606857 10.686860 12.684616 0.000000 10 C 3.225052 2.970198 4.486080 10.372415 0.000000 11 C 2.493217 4.448519 5.927833 10.042245 1.560042 12 C 3.574509 2.424895 3.605097 10.418763 1.545763 13 C 4.665276 3.410806 4.381629 11.814043 1.533404 14 C 3.019220 5.375895 7.007234 10.087723 2.549315 15 C 1.297799 4.884257 6.486097 8.865858 2.552794 16 C 5.516065 4.292825 4.648313 12.914426 2.574927 17 C 5.491366 3.696591 4.702678 12.206125 2.546351 18 C 1.376179 5.981983 7.749341 6.861573 4.432247 19 C 6.845845 5.213177 5.191355 14.210655 3.864400 20 C 6.826391 4.720845 5.237955 13.559332 3.841438 21 C 6.047919 2.196903 1.322915 12.271533 3.592771 22 C 2.313635 6.461945 7.933921 7.770540 4.805815 23 C 7.388282 5.367057 5.445420 14.481192 4.329588 24 C 2.452006 6.698621 8.599605 5.392199 5.541393 25 C 6.393940 1.322885 1.352374 11.729642 4.116152 26 C 3.740936 7.871565 9.663081 4.830548 6.827408 27 C 2.827270 6.512035 8.592618 4.832112 5.603651 28 C 4.874853 8.731710 10.591244 3.508915 7.926341 29 C 4.211896 7.523733 9.620670 3.510231 6.895720 30 C 5.068025 8.580346 10.576085 2.591131 7.960859 31 C 6.462643 9.712779 11.714690 1.162478 9.278440 32 H 3.327775 4.960950 6.080585 10.932832 2.142672 33 H 2.957538 2.728606 4.163990 9.442392 2.158854 34 H 4.052707 3.300425 3.916868 11.098589 2.193349 35 H 2.786640 5.283347 7.156321 9.301357 2.825793 36 H 4.056744 5.498587 6.956646 11.050940 2.763863 37 H 3.253719 6.380988 7.967310 10.130961 3.498647 38 H 3.779320 1.924604 4.053501 9.705167 1.932045 39 H 5.262976 3.549458 4.946769 11.503301 2.706995 40 H 7.578358 6.047562 5.742860 15.050592 4.727330 41 H 7.568413 5.299456 5.827933 13.969153 4.711576 42 H 6.398540 3.226009 2.151713 12.878705 4.001150 43 H 3.357428 7.319001 8.674750 7.741896 5.824654 44 H 7.098090 2.102355 2.148974 11.892349 4.950477 45 H 4.104288 8.276795 9.910762 5.632041 7.117886 46 H 2.445603 5.776160 7.936691 5.652445 4.823401 47 H 5.841746 9.677698 11.461545 3.490393 8.904954 48 H 4.841539 7.667992 9.824965 3.492912 7.224424 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822146 4.485580 17 C 3.566688 3.637829 1.396221 3.624633 4.913290 18 C 3.671562 4.440627 5.902386 4.274315 2.218422 19 C 4.436256 4.400037 2.450182 4.840661 5.823007 20 C 4.740657 4.802540 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604561 6.108630 5.428066 22 C 3.911239 4.570735 6.186443 4.755029 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524049 24 C 4.936318 5.562515 7.038342 5.324938 3.581464 25 C 5.633628 3.474077 4.211848 6.558672 6.141968 26 C 6.165918 6.696800 8.332070 6.600575 4.727169 27 C 5.215386 5.817291 7.052354 5.366725 4.118162 28 C 7.356756 7.825353 9.435241 7.674182 5.974063 29 C 6.577237 7.084537 8.321781 6.637813 5.503192 30 C 7.538502 7.999612 9.435868 7.695181 6.303438 31 C 8.912709 9.321977 10.734809 9.000610 7.713839 32 H 1.094529 2.815320 2.630517 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145815 2.576954 34 H 2.761206 1.090013 2.831089 4.230370 3.117172 35 H 2.163891 4.179224 3.540491 1.090952 2.740790 36 H 2.170751 4.235654 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718604 38 H 3.219251 2.407958 2.730383 3.777449 3.744233 39 H 3.755432 3.871270 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618055 6.463666 41 H 5.624590 5.710976 3.426277 5.385977 7.023882 42 H 5.083038 2.871313 3.912426 6.384231 5.611318 43 H 4.945782 5.447433 7.187878 5.796370 3.496763 44 H 6.481320 4.457014 5.009793 7.273818 6.979394 45 H 6.352778 6.869925 8.599334 6.909131 4.857630 46 H 4.561159 5.220632 6.206750 4.603890 3.709166 47 H 8.296819 8.726535 10.419204 8.650253 6.871340 48 H 7.040624 7.519440 8.571995 6.966009 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636841 6.811439 0.000000 19 C 1.384533 2.782557 7.995431 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733840 4.287326 6.818545 4.491413 4.968070 22 C 6.653074 7.288285 1.372840 8.005442 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910822 7.791062 1.469612 9.261220 9.159369 25 C 4.869838 4.320253 7.246776 5.536077 5.045449 26 C 9.122216 9.148235 2.509675 10.487171 10.513422 27 C 8.110667 7.571631 2.480084 9.410869 8.942296 28 C 10.317355 10.141866 3.778320 11.674593 11.519788 29 C 9.431110 8.739468 3.759510 10.714073 10.099504 30 C 10.461361 9.964253 4.270471 11.783232 11.337540 31 C 11.806509 11.181533 5.699103 13.113775 12.544883 32 H 2.737058 3.849677 4.306280 3.965772 4.815738 33 H 4.135069 4.487945 3.618200 5.466190 5.743630 34 H 2.891708 4.126895 4.774089 4.169124 5.121120 35 H 4.555601 3.838187 4.085090 5.574605 4.989619 36 H 3.359763 2.996232 5.340806 4.140531 3.838754 37 H 4.536608 4.625543 4.294859 5.497351 5.570178 38 H 4.016867 2.900671 4.922069 5.071812 4.220004 39 H 3.351165 1.084191 6.602254 3.866676 2.148881 40 H 2.152526 3.865917 8.647427 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662444 4.779942 7.091278 4.347818 5.340071 43 H 7.571430 8.327539 2.219110 8.913142 9.580145 44 H 5.756532 4.869182 7.952477 6.317572 5.499389 45 H 9.245038 9.539776 2.743338 10.612899 10.879459 46 H 7.347886 6.611966 2.666417 8.602755 7.970712 47 H 11.248741 11.171919 4.654449 12.614966 12.548747 48 H 9.771355 8.822329 4.627364 10.999195 10.148691 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035095 8.843288 0.000000 24 C 7.812753 2.537657 9.795543 0.000000 25 C 2.088218 7.656705 5.589192 7.941020 0.000000 26 C 8.862131 3.026625 11.096588 1.402549 9.064170 27 C 7.970305 3.773520 9.753608 1.402124 7.743913 28 C 9.899361 4.409307 12.200116 2.423995 9.888170 29 C 9.106720 4.955323 10.987210 2.424556 8.688689 30 C 10.014738 5.216018 12.155839 2.801070 9.721357 31 C 11.241205 6.621024 13.425787 4.229722 10.797922 32 H 4.930323 4.212155 4.836417 5.685529 6.023367 33 H 3.204259 3.815488 6.126465 4.642700 3.869749 34 H 2.645209 4.589944 5.111003 6.037940 4.133857 35 H 6.389539 4.861612 5.729205 4.885450 6.511146 36 H 6.128657 5.779462 4.317197 6.388261 6.558666 37 H 6.990749 4.636529 5.931934 5.351999 7.578437 38 H 3.677782 5.656127 5.121141 5.612111 3.142318 39 H 4.678428 7.270158 3.372959 7.412485 4.269606 40 H 4.999983 8.506779 2.161903 9.977068 6.282065 41 H 5.756042 9.426840 2.144175 9.832056 5.514575 42 H 1.081217 6.932733 5.129908 8.201145 3.147972 43 H 7.601868 1.080651 9.814570 2.947167 8.461391 44 H 3.133818 8.477061 6.176572 8.506103 1.081398 45 H 9.018515 2.730275 11.340662 2.164136 9.447386 46 H 7.359885 4.036578 8.847565 2.145799 7.026747 47 H 10.755733 5.070227 13.190912 3.407444 10.804843 48 H 9.430277 5.897189 11.140191 3.408207 8.785364 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805284 6.136961 8.072391 7.515523 8.387991 33 H 5.722973 4.951074 6.823966 6.188743 7.029363 34 H 7.064710 6.497844 8.284424 7.805298 8.616575 35 H 6.221872 4.672622 7.160949 5.858477 7.009823 36 H 7.681663 6.353231 8.739107 7.592252 8.704855 37 H 6.510076 5.542037 7.606032 6.792074 7.733686 38 H 6.935819 5.266528 7.790148 6.342474 7.536077 39 H 8.799225 7.013735 9.684896 8.089086 9.373517 40 H 11.144193 10.235136 12.380567 11.565765 12.578997 41 H 11.211397 9.484444 12.144829 10.563675 11.854747 42 H 9.182155 8.519861 10.299931 9.712338 10.546035 43 H 2.919660 4.319353 4.254877 5.319407 5.297121 44 H 9.628427 8.158966 10.340775 8.982320 10.048136 45 H 1.085005 3.403577 2.130621 3.873397 3.387962 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346601 3.260659 0.000000 34 H 9.978191 2.602799 1.779958 0.000000 35 H 8.251223 3.058822 4.252124 4.736964 0.000000 36 H 9.983267 2.498963 4.712838 4.525490 1.776459 37 H 9.042105 2.476302 4.854057 4.871677 1.774444 38 H 8.703407 4.031756 2.589331 3.459931 3.477962 39 H 10.522059 4.307737 4.524258 4.585401 3.528857 40 H 13.936288 4.492664 6.144199 4.648947 6.446960 41 H 12.999045 5.794680 6.597297 6.122058 5.549815 42 H 11.818866 4.889793 3.589306 2.545015 6.822220 43 H 6.631457 5.145560 4.654387 5.370164 5.918756 44 H 11.027792 6.955232 4.763434 5.186012 7.107037 45 H 4.580328 6.837426 5.915334 7.075607 6.690433 46 H 4.597039 5.568304 4.474487 5.998732 3.809624 47 H 2.673509 8.950714 7.707102 9.120068 8.182344 48 H 2.674384 8.044780 6.687241 8.335701 6.072850 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812849 0.000000 39 H 3.147070 4.691989 2.415592 0.000000 40 H 4.946912 6.145432 6.049637 4.949997 0.000000 41 H 4.506566 6.274906 4.770415 2.500501 4.298466 42 H 6.392508 7.163944 4.507649 5.346100 4.635655 43 H 6.816075 5.598828 6.649535 8.330691 9.346443 44 H 7.242017 8.324911 3.666387 4.653237 7.098187 45 H 7.995483 6.727412 7.455549 9.302904 11.180909 46 H 5.518089 4.924039 4.365838 5.997868 9.479435 47 H 9.726755 8.522598 8.816965 10.741548 13.282999 48 H 7.835533 7.201494 6.436739 8.065954 11.908755 41 42 43 44 45 41 H 0.000000 42 H 6.217505 0.000000 43 H 10.472023 7.596051 0.000000 44 H 5.778457 4.165007 9.283872 0.000000 45 H 11.649220 9.215849 2.257396 10.094222 0.000000 46 H 8.466193 7.973297 4.789504 7.416782 4.295727 47 H 13.195570 11.109023 4.704656 11.264487 2.453953 48 H 10.508281 10.125171 6.341312 8.960260 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758301 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5467659493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2715 1524. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000508 -0.000002494 -0.000001864 2 9 0.000000427 -0.000001858 -0.000000304 3 9 -0.000000115 0.000001124 0.000000397 4 8 -0.000000196 0.000001204 0.000000484 5 7 0.000000134 -0.000000737 0.000001982 6 7 0.000000117 -0.000000125 -0.000001316 7 7 -0.000000074 0.000000402 0.000003206 8 7 -0.000000217 -0.000000481 0.000004542 9 7 -0.000000207 0.000002012 -0.000000644 10 6 0.000000095 0.000000157 0.000000093 11 6 0.000000102 -0.000000336 -0.000001169 12 6 0.000000159 -0.000000979 0.000001271 13 6 -0.000000065 0.000000374 -0.000000070 14 6 -0.000000040 0.000000792 -0.000002302 15 6 0.000000071 -0.000000917 -0.000001209 16 6 0.000000156 -0.000000679 0.000000112 17 6 -0.000000393 0.000001554 0.000000455 18 6 0.000000202 -0.000000993 -0.000001409 19 6 0.000000119 -0.000000433 0.000000215 20 6 -0.000000234 0.000001882 0.000000625 21 6 0.000000166 -0.000001589 0.000003468 22 6 0.000000554 -0.000002247 -0.000001532 23 6 -0.000000423 0.000000916 -0.000000172 24 6 0.000000168 -0.000000286 -0.000001275 25 6 -0.000000059 -0.000000341 0.000004214 26 6 0.000000190 -0.000001134 -0.000001352 27 6 -0.000000141 0.000000986 -0.000000851 28 6 0.000000257 -0.000000504 -0.000001138 29 6 -0.000000407 0.000001566 -0.000000674 30 6 -0.000000074 0.000000908 -0.000001023 31 6 -0.000000449 0.000001358 -0.000000646 32 1 0.000000236 -0.000001029 -0.000001610 33 1 0.000000102 -0.000001214 0.000001173 34 1 0.000000333 -0.000002015 0.000000811 35 1 -0.000000245 0.000001640 -0.000001937 36 1 -0.000000121 0.000001279 -0.000002182 37 1 -0.000000018 0.000000593 -0.000003227 38 1 -0.000000296 0.000001198 0.000001463 39 1 -0.000000520 0.000002301 0.000000782 40 1 0.000000150 -0.000001197 -0.000000183 41 1 -0.000000587 0.000002825 0.000000790 42 1 0.000000275 -0.000002417 0.000003045 43 1 0.000000662 -0.000003049 -0.000001811 44 1 -0.000000370 0.000000986 0.000004973 45 1 0.000000473 -0.000002072 -0.000001833 46 1 -0.000000220 0.000001508 -0.000000564 47 1 0.000000287 -0.000001025 -0.000001498 48 1 -0.000000473 0.000002583 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000067 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= -3.68D-11 DEPred=-6.87D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.75783691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27597 0.72403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 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1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 0.00000 2.02978 A30 1.92344 0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 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0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 -0.00000 0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 -0.00000 0.00000 -0.00000 3.13354 D5 -2.80512 -0.00000 -0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 -0.00000 -0.00000 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3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 -0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98517 D33 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 -0.00000 0.00000 0.00000 0.00000 -0.82147 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17938 D37 -2.93754 -0.00000 0.00000 0.00000 0.00000 -2.93754 D38 -0.88864 0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 -0.00000 -0.00000 0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 0.00000 -0.00000 -0.91524 D41 -3.01619 0.00000 -0.00000 0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 -0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 -0.00000 0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 -0.00000 0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 -0.00000 0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 0.00000 -0.00000 1.14074 D48 -3.09112 -0.00000 -0.00000 0.00000 0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 -0.00000 0.00000 -0.00000 1.13172 D51 -2.00470 0.00000 -0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98097 D53 2.16579 0.00000 0.00000 0.00000 0.00000 2.16579 D54 1.12586 0.00000 0.00000 0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11316 -0.00000 0.00000 0.00000 0.00000 3.11316 D59 1.02340 0.00000 0.00000 0.00000 0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 0.00000 0.00000 -3.11751 D61 1.06366 -0.00000 0.00000 0.00000 0.00000 1.06367 D62 -1.02610 0.00000 0.00000 0.00000 0.00000 -1.02609 D63 1.92638 0.00000 0.00001 0.00000 0.00001 1.92639 D64 -1.24225 0.00000 0.00001 0.00000 0.00001 -1.24224 D65 -2.17900 0.00000 0.00001 0.00000 0.00001 -2.17899 D66 0.93555 0.00000 0.00001 0.00000 0.00001 0.93557 D67 -0.11187 0.00000 0.00001 0.00000 0.00001 -0.11186 D68 3.00269 0.00000 0.00001 0.00000 0.00001 3.00270 D69 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 -0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D86 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 D87 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D89 -3.04989 0.00000 0.00003 -0.00000 0.00003 -3.04986 D90 0.09225 0.00000 0.00003 -0.00000 0.00003 0.09228 D91 0.09594 0.00000 0.00003 -0.00000 0.00003 0.09596 D92 -3.04511 0.00000 0.00003 -0.00000 0.00003 -3.04508 D93 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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=-2.114975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706902 2.571201 2 9 0 -3.564565 -1.105323 1.741166 3 9 0 -7.000136 -1.093522 -1.430087 4 8 0 -0.861771 0.275497 -1.258429 5 7 0 -2.122310 2.034144 0.721374 6 7 0 1.547176 -1.025368 0.236484 7 7 0 -1.818836 2.733230 -0.392163 8 7 0 -3.501169 3.733166 0.724273 9 7 0 8.640349 0.951390 -1.672334 10 6 0 -1.551567 -0.213997 -0.138219 11 6 0 -0.886394 -1.566801 0.263274 12 6 0 -1.423461 0.801865 1.019795 13 6 0 -3.028293 -0.454896 -0.473745 14 6 0 -0.802936 -2.518178 -0.931509 15 6 0 0.476649 -1.387758 0.874393 16 6 0 -3.962203 -0.885178 0.468904 17 6 0 -3.505774 -0.253405 -1.770220 18 6 0 2.647601 -0.971229 1.061106 19 6 0 -5.297947 -1.106807 0.179766 20 6 0 -4.837867 -0.462820 -2.111786 21 6 0 -3.127365 2.640795 1.370106 22 6 0 2.399823 -1.308849 2.368512 23 6 0 -5.713306 -0.886413 -1.124688 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675522 3.740233 -0.346789 26 6 0 5.121644 -0.596108 1.253098 27 6 0 4.007557 -0.140665 -0.839288 28 6 0 6.330156 -0.206231 0.701567 29 6 0 5.211359 0.250854 -1.402139 30 6 0 6.381976 0.221127 -0.632899 31 6 0 7.627033 0.623674 -1.206343 32 1 0 -1.531038 -2.011385 1.027978 33 1 0 -0.364671 1.030351 1.166973 34 1 0 -1.837367 0.404572 1.946600 35 1 0 -0.144502 -2.104945 -1.696936 36 1 0 -1.792990 -2.678360 -1.366045 37 1 0 -0.405631 -3.485376 -0.613020 38 1 0 -1.054410 1.230738 -1.320748 39 1 0 -2.797410 0.069868 -2.524663 40 1 0 -5.986397 -1.439297 0.947404 41 1 0 -5.196563 -0.303439 -3.122338 42 1 0 -3.541993 2.262152 2.294089 43 1 0 3.082637 -1.341123 3.205487 44 1 0 -2.695543 4.502748 -1.113334 45 1 0 5.102656 -0.931928 2.284651 46 1 0 3.095852 -0.119996 -1.425710 47 1 0 7.237108 -0.232896 1.296035 48 1 0 5.251807 0.581201 -2.434688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065146 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708538 3.119301 4.802172 7 N 5.923235 4.725797 6.524353 2.776120 1.349364 8 N 7.145665 4.944600 6.338845 4.780481 2.188135 9 N 9.346872 12.839080 15.775459 9.535116 11.078674 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662761 2.956699 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094623 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223070 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964930 4.387512 5.647985 19 C 6.529317 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353275 4.133119 4.651438 21 C 5.946696 3.789753 6.065027 4.199612 1.341273 22 C 1.711199 6.000742 10.140756 5.128630 5.859893 23 C 7.488702 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628524 11.122763 5.182876 6.602928 25 C 7.064427 5.350642 6.575790 4.015617 2.087523 26 C 4.701110 8.714800 12.425154 6.547421 7.725013 27 C 4.970871 8.057688 11.064641 4.905021 6.688851 28 C 6.075239 9.989726 13.528781 7.469770 8.744361 29 C 6.288261 9.420001 12.285306 6.074881 7.840417 30 C 6.762083 10.311611 13.470142 7.270909 8.800225 31 C 8.186767 11.701670 14.729320 8.496101 10.037689 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271444 3.889745 7.435385 2.588337 2.072547 34 H 3.395929 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951426 6.934977 2.524533 5.185751 36 H 4.785607 3.907388 5.443361 3.099036 5.164636 37 H 3.825309 4.602793 7.062299 3.843017 5.932344 38 H 5.198606 4.597105 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853686 40 H 6.932518 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850968 3.412641 6.090055 4.873476 2.130943 43 H 2.446807 6.810663 11.100098 6.172387 6.682419 44 H 7.999577 6.352467 7.067396 4.610144 3.128699 45 H 4.432395 8.685974 12.661080 7.041710 7.965020 46 H 4.899612 7.440505 10.142817 3.980851 6.039826 47 H 6.775534 10.845985 14.521416 8.507385 9.647197 48 H 7.111894 9.900027 12.406612 6.233208 8.151648 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954665 2.253119 0.000000 9 N 7.606857 10.686830 12.684575 0.000000 10 C 3.225048 2.970197 4.486082 10.372405 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574498 2.424895 3.605097 10.418742 1.545763 13 C 4.665274 3.410805 4.381635 11.814036 1.533405 14 C 3.019224 5.375894 7.007238 10.087733 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516061 4.292824 4.648319 12.914419 2.574927 17 C 5.491365 3.696591 4.702687 12.206122 2.546351 18 C 1.376179 5.981979 7.749333 6.861573 4.432245 19 C 6.845842 5.213176 5.191362 14.210648 3.864400 20 C 6.826391 4.720846 5.237967 13.559329 3.841438 21 C 6.047907 2.196904 1.322915 12.271496 3.592773 22 C 2.313635 6.461951 7.933923 7.770539 4.805817 23 C 7.388280 5.367057 5.445431 14.481189 4.329588 24 C 2.452006 6.698609 8.599588 5.392199 5.541389 25 C 6.393930 1.322885 1.352374 11.729605 4.116152 26 C 3.740935 7.871572 9.663083 4.830547 6.827410 27 C 2.827272 6.511993 8.592570 4.832112 5.603636 28 C 4.874853 8.731710 10.591238 3.508915 7.926340 29 C 4.211896 7.523689 9.620617 3.510231 6.895705 30 C 5.068025 8.580323 10.576052 2.591131 7.960851 31 C 6.462643 9.712752 11.714652 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957525 2.728607 4.163989 9.442367 2.158854 34 H 4.052697 3.300425 3.916868 11.098569 2.193349 35 H 2.786642 5.283348 7.156327 9.301365 2.825795 36 H 4.056746 5.498584 6.956650 11.050948 2.763861 37 H 3.253728 6.380987 7.967312 10.130982 3.498647 38 H 3.779316 1.924604 4.053503 9.705153 1.932045 39 H 5.262975 3.549459 4.946778 11.503298 2.706995 40 H 7.578355 6.047561 5.742867 15.050585 4.727331 41 H 7.568413 5.299457 5.827946 13.969153 4.711577 42 H 6.398528 3.226009 2.151713 12.878667 4.001153 43 H 3.357428 7.319009 8.674753 7.741894 5.824658 44 H 7.098080 2.102355 2.148974 11.892311 4.950476 45 H 4.104285 8.276821 9.910786 5.632042 7.117893 46 H 2.445606 5.776095 7.936622 5.652445 4.823378 47 H 5.841746 9.677709 11.461551 3.490392 8.904957 48 H 4.841541 7.667929 9.824892 3.492912 7.224404 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440861 4.679554 6.165781 21 C 4.893965 2.531337 3.604567 6.108634 5.428064 22 C 3.911239 4.570738 6.186445 4.755027 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562504 7.038339 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141967 26 C 6.165917 6.696802 8.332071 6.600570 4.727168 27 C 5.215388 5.817260 7.052344 5.366742 4.118163 28 C 7.356755 7.825350 9.435240 7.674180 5.974063 29 C 6.577239 7.084505 8.321771 6.637830 5.503193 30 C 7.538502 7.999593 9.435862 7.695189 6.303438 31 C 8.912709 9.321956 10.734802 9.000619 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912434 6.384236 5.611315 43 H 4.945782 5.447437 7.187880 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352775 6.869941 8.599339 6.909116 4.857628 46 H 4.561162 5.220585 6.206734 4.603918 3.709167 47 H 8.296818 8.726539 10.419207 8.650247 6.871339 48 H 7.040627 7.519398 8.571980 6.966033 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811439 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733846 4.287334 6.818535 4.491421 4.968080 22 C 6.653073 7.288287 1.372840 8.005441 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791061 1.469612 9.261217 9.159368 25 C 4.869839 4.320257 7.246770 5.536079 5.045454 26 C 9.122215 9.148237 2.509675 10.487170 10.513424 27 C 8.110657 7.571624 2.480084 9.410861 8.942291 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431099 8.739461 3.759510 10.714065 10.099499 30 C 10.461354 9.964250 4.270471 11.783226 11.337538 31 C 11.806501 11.181529 5.699103 13.113769 12.544880 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891707 4.126895 4.774083 4.169122 5.121120 35 H 4.555606 3.838193 4.085088 5.574611 4.989625 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536607 4.625542 4.294864 5.497350 5.570177 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662453 4.779952 7.091267 4.347829 5.340084 43 H 7.571430 8.327542 2.219110 8.913141 9.580147 44 H 5.756532 4.869185 7.952471 6.317573 5.499393 45 H 9.245041 9.539781 2.743337 10.612900 10.879463 46 H 7.347871 6.611955 2.666417 8.602744 7.970704 47 H 11.248742 11.171923 4.654449 12.614966 12.548751 48 H 9.771341 8.822319 4.627364 10.999184 10.148683 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035105 8.843288 0.000000 24 C 7.812735 2.537657 9.795541 0.000000 25 C 2.088218 7.656709 5.589196 7.941005 0.000000 26 C 8.862132 3.026625 11.096589 1.402550 9.064176 27 C 7.970260 3.773519 9.753603 1.402124 7.743866 28 C 9.899354 4.409307 12.200116 2.423995 9.888168 29 C 9.106672 4.955322 10.987204 2.424555 8.688638 30 C 10.014708 5.216017 12.155836 2.801070 9.721329 31 C 11.241171 6.621023 13.425783 4.229721 10.797888 32 H 4.930324 4.212155 4.836414 5.685530 6.023366 33 H 3.204257 3.815492 6.126466 4.642686 3.869750 34 H 2.645209 4.589945 5.111002 6.037928 4.133856 35 H 6.389544 4.861607 5.729212 4.885451 6.511150 36 H 6.128661 5.779460 4.317198 6.388264 6.558665 37 H 6.990751 4.636526 5.931933 5.352010 7.578438 38 H 3.677785 5.656134 5.121140 5.612107 3.142319 39 H 4.678436 7.270162 3.372959 7.412485 4.269611 40 H 4.999990 8.506777 2.161903 9.977064 6.282067 41 H 5.756053 9.426842 2.144175 9.832056 5.514581 42 H 1.081217 6.932731 5.129921 8.201126 3.147972 43 H 7.601870 1.080651 9.814570 2.947166 8.461397 44 H 3.133818 8.477067 6.176575 8.506089 1.081398 45 H 9.018535 2.730276 11.340665 2.164136 9.447413 46 H 7.359822 4.036576 8.847557 2.145799 7.026677 47 H 10.755737 5.070227 13.190913 3.407444 10.804853 48 H 9.430212 5.897188 11.140183 3.408207 8.785291 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722975 4.951035 6.823962 6.188705 7.029341 34 H 7.064711 6.497815 8.284421 7.805269 8.616558 35 H 6.221864 4.672639 7.160944 5.858493 7.009829 36 H 7.681657 6.353245 8.739104 7.592267 8.704861 37 H 6.510072 5.542068 7.606034 6.792106 7.733703 38 H 6.935827 5.266503 7.790151 6.342449 7.536065 39 H 8.799229 7.013729 9.684899 8.089080 9.373515 40 H 11.144192 10.235128 12.380564 11.565756 12.578991 41 H 11.211400 9.484442 12.144832 10.563672 11.854747 42 H 9.182152 8.519817 10.299921 9.712291 10.546004 43 H 2.919661 4.319350 4.254877 5.319405 5.297119 44 H 9.628435 8.158918 10.340774 8.982267 10.048107 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346577 3.260658 0.000000 34 H 9.978172 2.602797 1.779958 0.000000 35 H 8.251230 3.058822 4.252121 4.736963 0.000000 36 H 9.983274 2.498964 4.712836 4.525490 1.776459 37 H 9.042124 2.476301 4.854055 4.871675 1.774444 38 H 8.703393 4.031756 2.589334 3.459932 3.477964 39 H 10.522057 4.307735 4.524260 4.585401 3.528862 40 H 13.936282 4.492661 6.144199 4.648946 6.446966 41 H 12.999045 5.794676 6.597299 6.122058 5.549821 42 H 11.818831 4.889795 3.589303 2.545015 6.822225 43 H 6.631455 5.145561 4.654393 5.370167 5.918750 44 H 11.027757 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837422 5.915354 7.075622 6.690416 46 H 4.597039 5.568308 4.474430 5.998691 3.809656 47 H 2.673509 8.950713 7.707107 9.120071 8.182335 48 H 2.674384 8.044784 6.687191 8.335662 6.072875 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147065 4.691988 2.415591 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346109 4.635666 43 H 6.816073 5.598824 6.649544 8.330695 9.346441 44 H 7.242015 8.324911 3.666387 4.653241 7.098188 45 H 7.995470 6.727393 7.455567 9.302910 11.180910 46 H 5.518112 4.924087 4.365795 5.997857 9.479424 47 H 9.726749 8.522592 8.816975 10.741553 13.282998 48 H 7.835554 7.201537 6.436702 8.065944 11.908745 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472025 7.596049 0.000000 44 H 5.778463 4.165007 9.283880 0.000000 45 H 11.649224 9.215866 2.257400 10.094251 0.000000 46 H 8.466188 7.973237 4.789501 7.416711 4.295727 47 H 13.195574 11.109023 4.704657 11.264499 2.453954 48 H 10.508277 10.125109 6.341309 8.960183 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470200631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3345. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3239 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3345. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1262. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000540 -0.000002508 -0.000001766 2 9 0.000000373 -0.000001864 -0.000000306 3 9 -0.000000247 0.000001112 0.000000321 4 8 -0.000000254 0.000001198 0.000000521 5 7 0.000000018 -0.000000710 0.000002415 6 7 0.000000037 -0.000000194 -0.000001216 7 7 -0.000000225 0.000000268 0.000003182 8 7 -0.000000137 -0.000000776 0.000004461 9 7 -0.000000341 0.000001948 -0.000000598 10 6 -0.000000043 0.000000065 0.000000205 11 6 0.000000112 -0.000000297 -0.000001280 12 6 0.000000166 -0.000001036 0.000001149 13 6 -0.000000084 0.000000323 0.000000143 14 6 -0.000000069 0.000000864 -0.000002239 15 6 0.000000210 -0.000000870 -0.000001348 16 6 0.000000161 -0.000000613 -0.000000093 17 6 -0.000000284 0.000001578 0.000000549 18 6 0.000000244 -0.000000965 -0.000001388 19 6 0.000000059 -0.000000408 0.000000017 20 6 -0.000000362 0.000001870 0.000000528 21 6 0.000000270 -0.000001639 0.000003285 22 6 0.000000487 -0.000002252 -0.000001591 23 6 -0.000000177 0.000000868 0.000000265 24 6 0.000000137 -0.000000344 -0.000001212 25 6 -0.000000052 0.000000132 0.000004155 26 6 0.000000268 -0.000001054 -0.000001442 27 6 -0.000000146 0.000000961 -0.000000816 28 6 0.000000151 -0.000000447 -0.000001339 29 6 -0.000000221 0.000001553 -0.000000623 30 6 -0.000000099 0.000000859 -0.000000915 31 6 -0.000000336 0.000001425 -0.000000687 32 1 0.000000281 -0.000001084 -0.000001601 33 1 0.000000147 -0.000001186 0.000001166 34 1 0.000000362 -0.000001991 0.000000808 35 1 -0.000000246 0.000001627 -0.000001942 36 1 -0.000000141 0.000001252 -0.000002200 37 1 0.000000016 0.000000565 -0.000003256 38 1 -0.000000278 0.000001218 0.000001481 39 1 -0.000000494 0.000002340 0.000000690 40 1 0.000000223 -0.000001180 -0.000000203 41 1 -0.000000574 0.000002842 0.000000757 42 1 0.000000323 -0.000002390 0.000002971 43 1 0.000000660 -0.000003041 -0.000001797 44 1 -0.000000393 0.000001008 0.000004977 45 1 0.000000459 -0.000002064 -0.000001775 46 1 -0.000000264 0.000001493 -0.000000609 47 1 0.000000244 -0.000001015 -0.000001489 48 1 -0.000000485 0.000002559 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001362 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 0.000000018 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= -8.64D-12 DEPred=-2.11D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.07539058D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13030 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.615835D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706899 2.571202 2 9 0 -3.564566 -1.105327 1.741164 3 9 0 -7.000134 -1.093522 -1.430091 4 8 0 -0.861770 0.275500 -1.258426 5 7 0 -2.122312 2.034144 0.721377 6 7 0 1.547176 -1.025368 0.236484 7 7 0 -1.818837 2.733231 -0.392158 8 7 0 -3.501173 3.733164 0.724276 9 7 0 8.640350 0.951384 -1.672339 10 6 0 -1.551567 -0.213996 -0.138217 11 6 0 -0.886394 -1.566800 0.263274 12 6 0 -1.423463 0.801865 1.019798 13 6 0 -3.028293 -0.454896 -0.473746 14 6 0 -0.802935 -2.518176 -0.931509 15 6 0 0.476649 -1.387757 0.874393 16 6 0 -3.962204 -0.885180 0.468903 17 6 0 -3.505772 -0.253402 -1.770220 18 6 0 2.647602 -0.971227 1.061106 19 6 0 -5.297947 -1.106809 0.179762 20 6 0 -4.837865 -0.462818 -2.111788 21 6 0 -3.127369 2.640793 1.370108 22 6 0 2.399823 -1.308846 2.368512 23 6 0 -5.713304 -0.886413 -1.124691 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675523 3.740234 -0.346784 26 6 0 5.121644 -0.596101 1.253099 27 6 0 4.007559 -0.140672 -0.839292 28 6 0 6.330156 -0.206226 0.701567 29 6 0 5.211361 0.250845 -1.402143 30 6 0 6.381977 0.221124 -0.632901 31 6 0 7.627034 0.623669 -1.206346 32 1 0 -1.531037 -2.011385 1.027979 33 1 0 -0.364674 1.030352 1.166978 34 1 0 -1.837370 0.404571 1.946602 35 1 0 -0.144502 -2.104942 -1.696936 36 1 0 -1.792989 -2.678359 -1.366045 37 1 0 -0.405629 -3.485374 -0.613021 38 1 0 -1.054409 1.230741 -1.320744 39 1 0 -2.797408 0.069872 -2.524662 40 1 0 -5.986398 -1.439301 0.947399 41 1 0 -5.196560 -0.303435 -3.122339 42 1 0 -3.541999 2.262148 2.294089 43 1 0 3.082638 -1.341120 3.205488 44 1 0 -2.695544 4.502750 -1.113329 45 1 0 5.102655 -0.931915 2.284654 46 1 0 3.095854 -0.120008 -1.425715 47 1 0 7.237107 -0.232886 1.296037 48 1 0 5.251810 0.581186 -2.434694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602952 4.267239 6.291518 0.000000 5 N 5.065144 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708538 3.119300 4.802174 7 N 5.923232 4.725798 6.524353 2.776120 1.349364 8 N 7.145663 4.944601 6.338843 4.780481 2.188135 9 N 9.346872 12.839082 15.775458 9.535116 11.078680 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662759 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829401 3.017732 4.299700 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250719 9.964930 4.387510 5.647986 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394559 4.108449 2.353276 4.133119 4.651438 21 C 5.946695 3.789754 6.065026 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128627 5.859892 23 C 7.488703 3.588611 1.338692 4.990522 4.983257 24 C 3.976587 7.628526 11.122763 5.182875 6.602930 25 C 7.064424 5.350643 6.575789 4.015616 2.087523 26 C 4.701110 8.714801 12.425154 6.547419 7.725013 27 C 4.970871 8.057691 11.064641 4.905022 6.688859 28 C 6.075239 9.989728 13.528781 7.469768 8.744362 29 C 6.288262 9.420004 12.285306 6.074882 7.840425 30 C 6.762083 10.311614 13.470142 7.270909 8.800230 31 C 8.186767 11.701673 14.729319 8.496101 10.037694 32 H 2.769124 2.337694 6.065938 3.302333 4.099990 33 H 3.271441 3.889746 7.435385 2.588337 2.072547 34 H 3.395928 2.303302 6.348266 3.352709 2.058610 35 H 4.378575 4.951425 6.934975 2.524533 5.185750 36 H 4.785607 3.907386 5.443360 3.099037 5.164636 37 H 3.825310 4.602792 7.062299 3.843017 5.932344 38 H 5.198603 4.597106 6.384811 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322139 3.853685 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850967 3.412641 6.090053 4.873475 2.130943 43 H 2.446807 6.810665 11.100099 6.172385 6.682418 44 H 7.999574 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685975 12.661080 7.041706 7.965016 46 H 4.899612 7.440509 10.142817 3.980855 6.039838 47 H 6.775534 10.845987 14.521416 8.507382 9.647196 48 H 7.111894 9.900030 12.406612 6.233211 8.151659 6 7 8 9 10 6 N 0.000000 7 N 5.084516 0.000000 8 N 6.954667 2.253119 0.000000 9 N 7.606857 10.686835 12.684583 0.000000 10 C 3.225048 2.970197 4.486082 10.372406 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574501 2.424895 3.605097 10.418747 1.545763 13 C 4.665274 3.410805 4.381634 11.814037 1.533405 14 C 3.019223 5.375894 7.007237 10.087731 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516062 4.292825 4.648319 12.914420 2.574927 17 C 5.491364 3.696591 4.702685 12.206121 2.546351 18 C 1.376179 5.981978 7.749334 6.861573 4.432245 19 C 6.845842 5.213177 5.191362 14.210649 3.864400 20 C 6.826390 4.720846 5.237964 13.559328 3.841438 21 C 6.047909 2.196903 1.322915 12.271503 3.592773 22 C 2.313635 6.461949 7.933923 7.770539 4.805817 23 C 7.388280 5.367057 5.445429 14.481188 4.329588 24 C 2.452006 6.698610 8.599591 5.392199 5.541389 25 C 6.393931 1.322885 1.352374 11.729611 4.116152 26 C 3.740935 7.871570 9.663083 4.830547 6.827409 27 C 2.827272 6.512000 8.592579 4.832112 5.603639 28 C 4.874853 8.731709 10.591239 3.508915 7.926340 29 C 4.211896 7.523696 9.620627 3.510231 6.895708 30 C 5.068025 8.580326 10.576058 2.591131 7.960852 31 C 6.462643 9.712756 11.714659 1.162478 9.278432 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957528 2.728607 4.163989 9.442373 2.158854 34 H 4.052700 3.300425 3.916868 11.098574 2.193349 35 H 2.786641 5.283348 7.156326 9.301363 2.825795 36 H 4.056746 5.498585 6.956649 11.050946 2.763861 37 H 3.253727 6.380987 7.967312 10.130978 3.498647 38 H 3.779316 1.924604 4.053503 9.705154 1.932045 39 H 5.262974 3.549459 4.946776 11.503297 2.706995 40 H 7.578356 6.047562 5.742867 15.050586 4.727331 41 H 7.568412 5.299457 5.827943 13.969150 4.711577 42 H 6.398531 3.226009 2.151714 12.878675 4.001153 43 H 3.357428 7.319006 8.674753 7.741894 5.824657 44 H 7.098081 2.102355 2.148974 11.892316 4.950476 45 H 4.104286 8.276815 9.910781 5.632041 7.117892 46 H 2.445605 5.776107 7.936635 5.652445 4.823382 47 H 5.841746 9.677705 11.461550 3.490392 8.904956 48 H 4.841541 7.667940 9.824905 3.492912 7.224407 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436256 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570738 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562506 7.038339 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165917 6.696802 8.332071 6.600570 4.727168 27 C 5.215387 5.817266 7.052345 5.366739 4.118162 28 C 7.356756 7.825351 9.435240 7.674180 5.974063 29 C 6.577238 7.084512 8.321772 6.637826 5.503193 30 C 7.538502 7.999598 9.435863 7.695187 6.303438 31 C 8.912709 9.321961 10.734802 9.000617 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710976 3.426277 5.385978 7.023882 42 H 5.083039 2.871313 3.912433 6.384235 5.611316 43 H 4.945782 5.447437 7.187880 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352775 6.869939 8.599338 6.909119 4.857629 46 H 4.561161 5.220595 6.206736 4.603913 3.709167 47 H 8.296818 8.726539 10.419206 8.650248 6.871339 48 H 7.040626 7.519407 8.571982 6.966028 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287332 6.818538 4.491420 4.968078 22 C 6.653074 7.288287 1.372841 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791060 1.469612 9.261217 9.159367 25 C 4.869840 4.320256 7.246770 5.536080 5.045453 26 C 9.122216 9.148236 2.509675 10.487170 10.513423 27 C 8.110658 7.571624 2.480084 9.410862 8.942290 28 C 10.317353 10.141866 3.778320 11.674592 11.519788 29 C 9.431101 8.739460 3.759510 10.714066 10.099498 30 C 10.461355 9.964249 4.270471 11.783227 11.337537 31 C 11.806502 11.181528 5.699103 13.113770 12.544879 32 H 2.737056 3.849676 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618194 5.466190 5.743631 34 H 2.891707 4.126895 4.774086 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574608 4.989623 36 H 3.359764 2.996231 5.340806 4.140533 3.838753 37 H 4.536606 4.625542 4.294863 5.497349 5.570177 38 H 4.016867 2.900671 4.922068 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662451 4.779950 7.091270 4.347828 5.340081 43 H 7.571431 8.327541 2.219110 8.913142 9.580147 44 H 5.756533 4.869185 7.952471 6.317574 5.499393 45 H 9.245041 9.539780 2.743338 10.612901 10.879462 46 H 7.347873 6.611955 2.666417 8.602745 7.970704 47 H 11.248742 11.171921 4.654449 12.614966 12.548749 48 H 9.771343 8.822319 4.627364 10.999185 10.148683 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035103 8.843289 0.000000 24 C 7.812739 2.537657 9.795541 0.000000 25 C 2.088218 7.656708 5.589196 7.941007 0.000000 26 C 8.862132 3.026625 11.096589 1.402550 9.064174 27 C 7.970269 3.773519 9.753603 1.402124 7.743874 28 C 9.899356 4.409307 12.200115 2.423995 9.888167 29 C 9.106682 4.955322 10.987204 2.424555 8.688646 30 C 10.014714 5.216017 12.155835 2.801070 9.721333 31 C 11.241178 6.621023 13.425782 4.229721 10.797893 32 H 4.930323 4.212155 4.836415 5.685530 6.023366 33 H 3.204257 3.815491 6.126466 4.642689 3.869749 34 H 2.645209 4.589947 5.111002 6.037932 4.133856 35 H 6.389543 4.861608 5.729209 4.885451 6.511149 36 H 6.128660 5.779460 4.317197 6.388263 6.558665 37 H 6.990750 4.636526 5.931933 5.352008 7.578437 38 H 3.677784 5.656132 5.121141 5.612106 3.142319 39 H 4.678434 7.270160 3.372959 7.412484 4.269609 40 H 4.999989 8.506778 2.161903 9.977065 6.282068 41 H 5.756050 9.426841 2.144175 9.832055 5.514580 42 H 1.081217 6.932733 5.129918 8.201131 3.147972 43 H 7.601870 1.080651 9.814571 2.947166 8.461395 44 H 3.133818 8.477065 6.176575 8.506091 1.081399 45 H 9.018532 2.730276 11.340665 2.164136 9.447407 46 H 7.359834 4.036576 8.847557 2.145799 7.026689 47 H 10.755737 5.070227 13.190913 3.407444 10.804850 48 H 9.430225 5.897188 11.140183 3.408207 8.785304 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722976 4.951044 6.823964 6.188714 7.029346 34 H 7.064713 6.497822 8.284423 7.805276 8.616563 35 H 6.221865 4.672635 7.160945 5.858490 7.009827 36 H 7.681658 6.353242 8.739105 7.592264 8.704859 37 H 6.510073 5.542062 7.606034 6.792100 7.733700 38 H 6.935823 5.266506 7.790148 6.342452 7.536066 39 H 8.799227 7.013728 9.684896 8.089079 9.373513 40 H 11.144193 10.235129 12.380565 11.565758 12.578993 41 H 11.211398 9.484440 12.144830 10.563670 11.854745 42 H 9.182154 8.519827 10.299924 9.712301 10.546011 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628432 8.158925 10.340772 8.982275 10.048110 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346583 3.260658 0.000000 34 H 9.978177 2.602797 1.779958 0.000000 35 H 8.251228 3.058823 4.252122 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525489 1.776459 37 H 9.042120 2.476301 4.854055 4.871676 1.774444 38 H 8.703394 4.031756 2.589334 3.459932 3.477963 39 H 10.522055 4.307736 4.524259 4.585401 3.528861 40 H 13.936283 4.492662 6.144199 4.648946 6.446963 41 H 12.999042 5.794678 6.597299 6.122058 5.549819 42 H 11.818839 4.889794 3.589303 2.545015 6.822224 43 H 6.631456 5.145561 4.654391 5.370168 5.918751 44 H 11.027762 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837423 5.915350 7.075621 6.690419 46 H 4.597039 5.568307 4.474443 5.998700 3.809650 47 H 2.673509 8.950713 7.707107 9.120072 8.182336 48 H 2.674384 8.044783 6.687202 8.335671 6.072870 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691989 2.415592 0.000000 40 H 4.946914 6.145430 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163946 4.507652 5.346106 4.635664 43 H 6.816074 5.598825 6.649541 8.330694 9.346444 44 H 7.242016 8.324911 3.666387 4.653240 7.098189 45 H 7.995472 6.727396 7.455562 9.302908 11.180911 46 H 5.518108 4.924078 4.365802 5.997857 9.479425 47 H 9.726750 8.522593 8.816971 10.741550 13.282999 48 H 7.835550 7.201528 6.436707 8.065944 11.908746 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596051 0.000000 44 H 5.778461 4.165007 9.283877 0.000000 45 H 11.649222 9.215864 2.257399 10.094244 0.000000 46 H 8.466187 7.973249 4.789501 7.416723 4.295727 47 H 13.195571 11.109025 4.704657 11.264495 2.453954 48 H 10.508275 10.125122 6.341310 8.960196 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469857954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3392 3211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2399 717. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000002513 -0.000001716 2 9 0.000000372 -0.000001848 -0.000000354 3 9 -0.000000247 0.000001114 0.000000312 4 8 -0.000000225 0.000001168 0.000000493 5 7 -0.000000113 -0.000000801 0.000002628 6 7 0.000000120 -0.000000170 -0.000001219 7 7 -0.000000079 0.000000188 0.000003115 8 7 0.000000001 -0.000000893 0.000004508 9 7 -0.000000408 0.000001942 -0.000000558 10 6 -0.000000078 0.000000042 0.000000200 11 6 0.000000059 -0.000000307 -0.000001287 12 6 0.000000143 -0.000001034 0.000001125 13 6 -0.000000135 0.000000296 0.000000272 14 6 -0.000000078 0.000000845 -0.000002241 15 6 0.000000255 -0.000000865 -0.000001349 16 6 0.000000051 -0.000000615 -0.000000183 17 6 -0.000000218 0.000001572 0.000000606 18 6 0.000000151 -0.000000965 -0.000001397 19 6 0.000000209 -0.000000372 0.000000035 20 6 -0.000000439 0.000001857 0.000000490 21 6 0.000000304 -0.000001538 0.000003169 22 6 0.000000518 -0.000002260 -0.000001615 23 6 -0.000000172 0.000000844 0.000000382 24 6 0.000000150 -0.000000362 -0.000001151 25 6 -0.000000320 0.000000330 0.000004189 26 6 0.000000267 -0.000001078 -0.000001450 27 6 -0.000000210 0.000000967 -0.000000814 28 6 0.000000118 -0.000000525 -0.000001185 29 6 -0.000000348 0.000001584 -0.000000702 30 6 -0.000000200 0.000000813 -0.000000818 31 6 0.000000006 0.000001526 -0.000000857 32 1 0.000000282 -0.000001076 -0.000001610 33 1 0.000000185 -0.000001181 0.000001166 34 1 0.000000370 -0.000001984 0.000000788 35 1 -0.000000233 0.000001638 -0.000001945 36 1 -0.000000141 0.000001254 -0.000002199 37 1 0.000000014 0.000000565 -0.000003247 38 1 -0.000000298 0.000001249 0.000001480 39 1 -0.000000463 0.000002349 0.000000642 40 1 0.000000231 -0.000001165 -0.000000236 41 1 -0.000000583 0.000002843 0.000000722 42 1 0.000000370 -0.000002361 0.000002895 43 1 0.000000649 -0.000003046 -0.000001809 44 1 -0.000000372 0.000000967 0.000004988 45 1 0.000000463 -0.000002080 -0.000001805 46 1 -0.000000269 0.000001512 -0.000000602 47 1 0.000000273 -0.000001025 -0.000001507 48 1 -0.000000470 0.000002599 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000044 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 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.86934307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73583 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 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0.00001 0.00001 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00001 -0.00001 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000515 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.756161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747952 -1.706954 2.571197 2 9 0 -3.564554 -1.105281 1.741185 3 9 0 -7.000153 -1.093513 -1.430036 4 8 0 -0.861773 0.275450 -1.258461 5 7 0 -2.122273 2.034147 0.721326 6 7 0 1.547164 -1.025375 0.236490 7 7 0 -1.818808 2.733206 -0.392231 8 7 0 -3.501097 3.733197 0.724224 9 7 0 8.640317 0.951498 -1.672289 10 6 0 -1.551564 -0.214015 -0.138236 11 6 0 -0.886404 -1.566819 0.263278 12 6 0 -1.423436 0.801865 1.019760 13 6 0 -3.028296 -0.454906 -0.473744 14 6 0 -0.802953 -2.518217 -0.931489 15 6 0 0.476640 -1.387780 0.874396 16 6 0 -3.962202 -0.885159 0.468923 17 6 0 -3.505786 -0.253440 -1.770219 18 6 0 2.647592 -0.971249 1.061109 19 6 0 -5.297950 -1.106781 0.179801 20 6 0 -4.837884 -0.462849 -2.111770 21 6 0 -3.127300 2.640831 1.370070 22 6 0 2.399820 -1.308894 2.368509 23 6 0 -5.713318 -0.886411 -1.124654 24 6 0 3.942183 -0.567591 0.494666 25 6 0 -2.675475 3.740226 -0.346857 26 6 0 5.121650 -0.596212 1.253075 27 6 0 4.007521 -0.140537 -0.839240 28 6 0 6.330157 -0.206308 0.701553 29 6 0 5.211319 0.251010 -1.402082 30 6 0 6.381953 0.221181 -0.632872 31 6 0 7.627005 0.623757 -1.206306 32 1 0 -1.531053 -2.011385 1.027989 33 1 0 -0.364643 1.030339 1.166926 34 1 0 -1.837340 0.404591 1.946574 35 1 0 -0.144505 -2.105006 -1.696917 36 1 0 -1.793006 -2.678388 -1.366030 37 1 0 -0.405667 -3.485416 -0.612981 38 1 0 -1.054406 1.230691 -1.320799 39 1 0 -2.797425 0.069809 -2.524675 40 1 0 -5.986398 -1.439247 0.947451 41 1 0 -5.196587 -0.303487 -3.122322 42 1 0 -3.541915 2.262214 2.294068 43 1 0 3.082637 -1.341174 3.205483 44 1 0 -2.695498 4.502726 -1.113418 45 1 0 5.102678 -0.932142 2.284592 46 1 0 3.095802 -0.119790 -1.425637 47 1 0 7.237124 -0.233054 1.295995 48 1 0 5.251749 0.581458 -2.434599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432678 0.000000 3 F 8.741814 4.675482 0.000000 4 O 4.602979 4.267238 6.291519 0.000000 5 N 5.065180 3.602263 6.180966 2.932820 0.000000 6 N 2.560107 5.329180 8.708536 3.119295 4.802136 7 N 5.923275 4.725789 6.524351 2.776119 1.349364 8 N 7.145696 4.944604 6.338877 4.780490 2.188135 9 N 9.346869 12.839043 15.775458 9.535094 11.078577 10 C 3.854564 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093496 6.361546 2.389613 3.834598 12 C 3.662793 2.956695 6.379164 2.404760 1.447741 13 C 5.009924 2.369910 4.134969 2.417234 2.905935 14 C 3.915643 4.094632 6.378372 2.813351 5.019603 15 C 1.747745 4.142750 7.829396 3.017742 4.299694 16 C 5.223070 1.351011 3.588677 3.734104 3.459971 17 C 6.249390 3.613731 3.609994 2.744526 3.654444 18 C 2.535796 6.250698 9.964926 4.387517 5.647962 19 C 6.529312 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133120 4.651448 21 C 5.946723 3.789759 6.065057 4.199621 1.341273 22 C 1.711199 6.000729 10.140752 5.128650 5.859903 23 C 7.488699 3.588611 1.338691 4.990523 4.983263 24 C 3.976586 7.628500 11.122760 5.182872 6.602881 25 C 7.064464 5.350637 6.575801 4.015620 2.087523 26 C 4.701109 8.714788 12.425156 6.547439 7.725022 27 C 4.970869 8.057645 11.064633 4.904979 6.688721 28 C 6.075238 9.989709 13.528783 7.469779 8.744347 29 C 6.288259 9.419957 12.285299 6.074839 7.840281 30 C 6.762080 10.311578 13.470140 7.270892 8.800145 31 C 8.186764 11.701635 14.729319 8.496080 10.037598 32 H 2.769121 2.337691 6.065924 3.302333 4.099989 33 H 3.271485 3.889741 7.435386 2.588339 2.072548 34 H 3.395954 2.303295 6.348264 3.352709 2.058610 35 H 4.378553 4.951437 6.935002 2.524537 5.185755 36 H 4.785594 3.907408 5.443373 3.099020 5.164636 37 H 3.825278 4.602794 7.062297 3.843018 5.932343 38 H 5.198642 4.597102 6.384807 0.976462 2.440523 39 H 6.457128 4.490756 4.496052 2.322140 3.853697 40 H 6.932510 2.570385 2.607619 5.836782 5.200680 41 H 8.350055 5.192312 2.596310 4.753920 5.448814 42 H 5.850988 3.412656 6.090096 4.873485 2.130943 43 H 2.446808 6.810651 11.100092 6.172410 6.682434 44 H 7.999616 6.352461 7.067404 4.610146 3.128698 45 H 4.432394 8.685976 12.661083 7.041745 7.965085 46 H 4.899609 7.440450 10.142804 3.980774 6.039635 47 H 6.775534 10.845977 14.521422 8.507406 9.647215 48 H 7.111892 9.899973 12.406603 6.233145 8.151464 6 7 8 9 10 6 N 0.000000 7 N 5.084486 0.000000 8 N 6.954627 2.253120 0.000000 9 N 7.606858 10.686737 12.684442 0.000000 10 C 3.225034 2.970193 4.486090 10.372376 0.000000 11 C 2.493217 4.448515 5.927838 10.042248 1.560042 12 C 3.574463 2.424895 3.605097 10.418668 1.545763 13 C 4.665266 3.410801 4.381653 11.814018 1.533405 14 C 3.019238 5.375891 7.007249 10.087767 2.549316 15 C 1.297800 4.884256 6.486089 8.865859 2.552795 16 C 5.516050 4.292819 4.648334 12.914395 2.574928 17 C 5.491363 3.696593 4.702716 12.206117 2.546352 18 C 1.376179 5.981966 7.749302 6.861572 4.432239 19 C 6.845833 5.213171 5.191384 14.210631 3.864399 20 C 6.826390 4.720848 5.238002 13.559330 3.841439 21 C 6.047867 2.196904 1.322915 12.271374 3.592781 22 C 2.313636 6.461972 7.933926 7.770536 4.805826 23 C 7.388277 5.367055 5.445462 14.481183 4.329588 24 C 2.452006 6.698572 8.599529 5.392198 5.541375 25 C 6.393898 1.322885 1.352374 11.729490 4.116154 26 C 3.740932 7.871595 9.663086 4.830547 6.827415 27 C 2.827276 6.511861 8.592414 4.832112 5.603591 28 C 4.874851 8.731709 10.591212 3.508914 7.926338 29 C 4.211900 7.523548 9.620446 3.510232 6.895661 30 C 5.068025 8.580249 10.575947 2.591131 7.960826 31 C 6.462643 9.712666 11.714530 1.162479 9.278403 32 H 3.327778 4.960944 6.080590 10.932838 2.142671 33 H 2.957479 2.728612 4.163985 9.442281 2.158854 34 H 4.052661 3.300424 3.916867 11.098494 2.193347 35 H 2.786649 5.283351 7.156343 9.301394 2.825800 36 H 4.056755 5.498573 6.956663 11.050977 2.763857 37 H 3.253760 6.380985 7.967320 10.131049 3.498646 38 H 3.779306 1.924604 4.053511 9.705110 1.932045 39 H 5.262976 3.549464 4.946808 11.503299 2.706994 40 H 7.578346 6.047555 5.742886 15.050565 4.727332 41 H 7.568416 5.299461 5.827986 13.969162 4.711578 42 H 6.398485 3.226009 2.151713 12.878539 4.001164 43 H 3.357429 7.319036 8.674760 7.741887 5.824669 44 H 7.098051 2.102354 2.148975 11.892193 4.950476 45 H 4.104277 8.276903 9.910857 5.632042 7.117916 46 H 2.445614 5.775890 7.936403 5.652446 4.823307 47 H 5.841743 9.677743 11.461565 3.490391 8.904966 48 H 4.841547 7.667729 9.824660 3.492913 7.224343 11 12 13 14 15 11 C 0.000000 12 C 2.543881 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069028 0.000000 15 C 1.504463 2.902752 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822158 4.485573 17 C 3.566685 3.637833 1.396221 3.624636 4.913292 18 C 3.671561 4.440598 5.902380 4.274320 2.218421 19 C 4.436253 4.400036 2.450182 4.840673 5.822999 20 C 4.740654 4.802545 2.440861 4.679559 6.165781 21 C 4.893968 2.531337 3.604586 6.108644 5.428055 22 C 3.911239 4.570746 6.186449 4.755019 2.436641 23 C 5.068374 5.084474 2.796288 5.178011 6.524045 24 C 4.936319 5.562463 7.038330 5.324957 3.581464 25 C 5.633628 3.474076 4.211854 6.558676 6.141965 26 C 6.165913 6.696805 8.332076 6.600556 4.727165 27 C 5.215393 5.817155 7.052314 5.366799 4.118165 28 C 7.356753 7.825335 9.435240 7.674177 5.974061 29 C 6.577244 7.084400 8.321741 6.637886 5.503196 30 C 7.538504 7.999530 9.435847 7.695216 6.303438 31 C 8.912711 9.321887 10.734784 9.000650 7.713839 32 H 1.094529 2.815319 2.630507 2.150945 2.107915 33 H 2.798936 1.093116 3.463063 4.145806 2.576942 34 H 2.761199 1.090013 2.831087 4.230367 3.117156 35 H 2.163891 4.179222 3.540512 1.090952 2.740783 36 H 2.170751 4.235651 2.695549 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718609 38 H 3.219252 2.407964 2.730381 3.777446 3.744246 39 H 3.755428 3.871275 2.129541 3.635112 4.939409 40 H 5.147263 5.084136 3.426236 5.618069 6.463657 41 H 5.624587 5.710982 3.426277 5.385982 7.023885 42 H 5.083045 2.871313 3.912459 6.384250 5.611303 43 H 4.945783 5.447449 7.187885 5.796359 3.496764 44 H 6.481318 4.457012 5.009795 7.273820 6.979393 45 H 6.352765 6.869988 8.599355 6.909072 4.857621 46 H 4.561172 5.220433 6.206688 4.604011 3.709172 47 H 8.296814 8.726549 10.419215 8.650230 6.871337 48 H 7.040636 7.519260 8.571939 6.966113 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636827 6.811441 0.000000 19 C 1.384532 2.782557 7.995418 0.000000 20 C 2.757742 1.391041 8.146041 2.424377 0.000000 21 C 3.733863 4.287361 6.818501 4.491443 4.968112 22 C 6.653068 7.288295 1.372841 8.005433 8.554125 23 C 2.367677 2.385499 8.642313 1.386613 1.385708 24 C 7.910804 7.791061 1.469613 9.261205 9.159370 25 C 4.869841 4.320270 7.246751 5.536083 5.045470 26 C 9.122212 9.148248 2.509674 10.487166 10.513434 27 C 8.110625 7.571608 2.480084 9.410837 8.942282 28 C 10.317345 10.141876 3.778320 11.674585 11.519798 29 C 9.431067 8.739445 3.759510 10.714041 10.099492 30 C 10.461333 9.964246 4.270470 11.783211 11.337539 31 C 11.806479 11.181525 5.699102 13.113752 12.544881 32 H 2.737047 3.849664 4.306280 3.965759 4.815723 33 H 4.135067 4.487949 3.618164 5.466189 5.743635 34 H 2.891703 4.126896 4.774055 4.169119 5.121120 35 H 4.555623 3.838213 4.085085 5.574631 4.989648 36 H 3.359782 2.996224 5.340809 4.140552 3.838753 37 H 4.536607 4.625539 4.294881 5.497349 5.570174 38 H 4.016864 2.900669 4.922074 5.071808 4.220002 39 H 3.351164 1.084190 6.602262 3.866676 2.148881 40 H 2.152527 3.865917 8.647412 1.083412 3.410465 41 H 3.841755 2.165524 8.915051 3.399937 1.084103 42 H 3.662480 4.779985 7.091225 4.347863 5.340123 43 H 7.571425 8.327550 2.219110 8.913133 9.580151 44 H 5.756531 4.869195 7.952457 6.317574 5.499405 45 H 9.245048 9.539799 2.743335 10.612902 10.879476 46 H 7.347827 6.611925 2.666417 8.602711 7.970686 47 H 11.248742 11.171937 4.654450 12.614965 12.548764 48 H 9.771300 8.822294 4.627365 10.999154 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866314 0.000000 23 C 5.035134 8.843286 0.000000 24 C 7.812675 2.537656 9.795537 0.000000 25 C 2.088217 7.656725 5.589206 7.940960 0.000000 26 C 8.862128 3.026626 11.096592 1.402550 9.064195 27 C 7.970115 3.773515 9.753590 1.402124 7.743720 28 C 9.899324 4.409307 12.200118 2.423994 9.888159 29 C 9.106516 4.955318 10.987192 2.424555 8.688477 30 C 10.014608 5.216014 12.155830 2.801068 9.721239 31 C 11.241057 6.621020 13.425777 4.229720 10.797783 32 H 4.930328 4.212155 4.836402 5.685532 6.023365 33 H 3.204251 3.815504 6.126467 4.642635 3.869751 34 H 2.645208 4.589944 5.111002 6.037885 4.133855 35 H 6.389557 4.861593 5.729235 4.885458 6.511160 36 H 6.128676 5.779454 4.317209 6.388274 6.558663 37 H 6.990757 4.636517 5.931931 5.352044 7.578440 38 H 3.677792 5.656162 5.121138 5.612097 3.142322 39 H 4.678462 7.270174 3.372959 7.412490 4.269628 40 H 5.000009 8.506766 2.161902 9.977050 6.282069 41 H 5.756087 9.426848 2.144175 9.832063 5.514601 42 H 1.081217 6.932718 5.129961 8.201059 3.147971 43 H 7.601870 1.080651 9.814567 2.947164 8.461419 44 H 3.133818 8.477087 6.176581 8.506048 1.081399 45 H 9.018593 2.730279 11.340671 2.164135 9.447497 46 H 7.359619 4.036571 8.847536 2.145799 7.026459 47 H 10.755742 5.070229 13.190920 3.407445 10.804884 48 H 9.430004 5.897184 11.140166 3.408207 8.785064 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426153 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136971 8.072390 7.515533 8.387996 33 H 5.722979 4.950906 6.823944 6.188578 7.029265 34 H 7.064707 6.497717 8.284399 7.805169 8.616493 35 H 6.221841 4.672694 7.160933 5.858548 7.009850 36 H 7.681643 6.353291 8.739099 7.592314 8.704882 37 H 6.510061 5.542169 7.606042 6.792207 7.733760 38 H 6.935854 5.266429 7.790163 6.342373 7.536033 39 H 8.799246 7.013717 9.684913 8.089068 9.373517 40 H 11.144184 10.235103 12.380555 11.565731 12.578973 41 H 11.211413 9.484441 12.144846 10.563673 11.854755 42 H 9.182136 8.519673 10.299879 9.712135 10.545898 43 H 2.919664 4.319343 4.254876 5.319397 5.297113 44 H 9.628460 8.158770 10.340772 8.982102 10.048018 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147897 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346494 3.260659 0.000000 34 H 9.978101 2.602796 1.779958 0.000000 35 H 8.251255 3.058822 4.252111 4.736960 0.000000 36 H 9.983300 2.498968 4.712828 4.525491 1.776459 37 H 9.042187 2.476297 4.854050 4.871670 1.774445 38 H 8.703354 4.031755 2.589341 3.459935 3.477967 39 H 10.522057 4.307725 4.524264 4.585402 3.528879 40 H 13.936262 4.492653 6.144198 4.648943 6.446986 41 H 12.999054 5.794664 6.597304 6.122060 5.549845 42 H 11.818711 4.889803 3.589293 2.545014 6.822241 43 H 6.631449 5.145561 4.654410 5.370170 5.918734 44 H 11.027651 6.955227 4.763436 5.186010 7.107049 45 H 4.580329 6.837411 5.915412 7.075659 6.690363 46 H 4.597039 5.568320 4.474244 5.998555 3.809759 47 H 2.673508 8.950709 7.707118 9.120073 8.182308 48 H 2.674384 8.044796 6.687027 8.335534 6.072958 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978501 4.812851 0.000000 39 H 3.147046 4.691983 2.415591 0.000000 40 H 4.946939 6.145431 6.049634 4.949997 0.000000 41 H 4.506559 6.274901 4.770414 2.500502 4.298465 42 H 6.392539 7.163955 4.507661 5.346139 4.635698 43 H 6.816067 5.598813 6.649575 8.330709 9.346429 44 H 7.242009 8.324913 3.666388 4.653255 7.098186 45 H 7.995428 6.727332 7.455627 9.302934 11.180908 46 H 5.518189 4.924239 4.365663 5.997829 9.479392 47 H 9.726730 8.522575 8.817008 10.741574 13.282994 48 H 7.835624 7.201674 6.436587 8.065922 11.908714 41 42 43 44 45 41 H 0.000000 42 H 6.217559 0.000000 43 H 10.472032 7.596037 0.000000 44 H 5.778479 4.165006 9.283907 0.000000 45 H 11.649239 9.215910 2.257412 10.094345 0.000000 46 H 8.466179 7.973044 4.789491 7.416487 4.295726 47 H 13.195592 11.109014 4.704660 11.264540 2.453957 48 H 10.508274 10.124908 6.341300 8.959944 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478590389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000003 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 5 cycles NFock= 5 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 0.000000633 -0.000002563 -0.000001592 2 9 0.000000269 -0.000001921 -0.000000168 3 9 -0.000000422 0.000001094 0.000000219 4 8 -0.000000436 0.000001326 0.000000652 5 7 0.000000452 -0.000000638 0.000002534 6 7 -0.000000275 -0.000000399 -0.000000897 7 7 -0.000001026 0.000000274 0.000003231 8 7 -0.000000101 -0.000000974 0.000003952 9 7 -0.000000549 0.000001854 -0.000000549 10 6 -0.000000146 -0.000000016 0.000000323 11 6 0.000000309 -0.000000267 -0.000001452 12 6 0.000000184 -0.000001225 0.000000965 13 6 0.000000098 0.000000345 0.000000256 14 6 -0.000000142 0.000001082 -0.000002063 15 6 0.000000369 -0.000000718 -0.000001743 16 6 0.000000569 -0.000000480 -0.000000034 17 6 -0.000000382 0.000001622 0.000000367 18 6 0.000000703 -0.000000856 -0.000001226 19 6 -0.000000594 -0.000000462 -0.000000427 20 6 -0.000000260 0.000001894 0.000000456 21 6 0.000000161 -0.000001710 0.000003253 22 6 0.000000273 -0.000002239 -0.000001864 23 6 0.000000163 0.000000850 0.000000673 24 6 -0.000000043 -0.000000442 -0.000001331 25 6 0.000000467 0.000000571 0.000004119 26 6 0.000000175 -0.000000933 -0.000001671 27 6 -0.000000030 0.000000882 -0.000000520 28 6 0.000000013 -0.000000360 -0.000001729 29 6 -0.000000068 0.000001512 -0.000000474 30 6 -0.000000172 0.000000803 -0.000000836 31 6 -0.000000133 0.000001537 -0.000000715 32 1 0.000000316 -0.000001231 -0.000001545 33 1 0.000000207 -0.000001141 0.000001126 34 1 0.000000353 -0.000001989 0.000000946 35 1 -0.000000248 0.000001597 -0.000001970 36 1 -0.000000215 0.000001182 -0.000002258 37 1 0.000000097 0.000000504 -0.000003330 38 1 -0.000000225 0.000001108 0.000001553 39 1 -0.000000531 0.000002371 0.000000640 40 1 0.000000336 -0.000001173 -0.000000109 41 1 -0.000000511 0.000002846 0.000000834 42 1 0.000000285 -0.000002465 0.000003145 43 1 0.000000652 -0.000003024 -0.000001766 44 1 -0.000000496 0.000001051 0.000005058 45 1 0.000000477 -0.000002094 -0.000001624 46 1 -0.000000289 0.000001507 -0.000000682 47 1 0.000000217 -0.000001035 -0.000001448 48 1 -0.000000483 0.000002544 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005058 RMS 0.000001374 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 0.000000109 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= 2.73D-11 DEPred=-3.76D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.16842491D-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: 0.50243 0.49757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73583 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 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1.89168 A36 1.98247 -0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 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2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00655 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 0.00000 0.00001 -2.80512 D6 -0.72512 0.00000 0.00000 0.00000 0.00001 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 -0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98873 0.00000 -0.00001 -0.00000 -0.00001 -0.98874 D11 1.09640 -0.00000 -0.00001 -0.00000 -0.00001 1.09639 D12 -3.12598 0.00000 -0.00001 -0.00000 -0.00001 -3.12599 D13 2.10487 -0.00000 -0.00001 -0.00001 -0.00002 2.10486 D14 -2.09317 -0.00000 -0.00001 -0.00001 -0.00002 -2.09319 D15 -0.03238 -0.00000 -0.00001 -0.00001 -0.00002 -0.03239 D16 -0.00603 -0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10363 0.00000 0.00000 0.00000 0.00001 -3.10362 D19 0.04526 0.00000 0.00000 0.00000 0.00001 0.04527 D20 -0.00675 -0.00000 -0.00000 0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 -0.00000 -0.00000 -0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 -0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 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1.02341 D60 -3.11750 0.00000 -0.00000 -0.00000 -0.00001 -3.11751 D61 1.06368 0.00000 -0.00001 -0.00000 -0.00001 1.06367 D62 -1.02608 -0.00000 -0.00001 -0.00000 -0.00001 -1.02609 D63 1.92643 -0.00000 -0.00002 -0.00000 -0.00002 1.92640 D64 -1.24220 -0.00000 -0.00002 -0.00000 -0.00002 -1.24223 D65 -2.17895 -0.00000 -0.00002 -0.00000 -0.00002 -2.17898 D66 0.93560 -0.00000 -0.00002 -0.00000 -0.00002 0.93558 D67 -0.11182 -0.00000 -0.00002 -0.00000 -0.00002 -0.11184 D68 3.00274 -0.00000 -0.00002 -0.00000 -0.00002 3.00271 D69 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 -0.00000 -0.00000 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-0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.362069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706919 2.571202 2 9 0 -3.564563 -1.105306 1.741175 3 9 0 -7.000142 -1.093519 -1.430069 4 8 0 -0.861771 0.275477 -1.258439 5 7 0 -2.122296 2.034146 0.721353 6 7 0 1.547172 -1.025372 0.236488 7 7 0 -1.818824 2.733221 -0.392191 8 7 0 -3.501144 3.733177 0.724245 9 7 0 8.640335 0.951433 -1.672319 10 6 0 -1.551566 -0.214005 -0.138223 11 6 0 -0.886398 -1.566808 0.263279 12 6 0 -1.423452 0.801866 1.019782 13 6 0 -3.028294 -0.454901 -0.473744 14 6 0 -0.802943 -2.518194 -0.931497 15 6 0 0.476646 -1.387766 0.874397 16 6 0 -3.962203 -0.885171 0.468912 17 6 0 -3.505777 -0.253420 -1.770219 18 6 0 2.647598 -0.971236 1.061108 19 6 0 -5.297948 -1.106797 0.179779 20 6 0 -4.837872 -0.462833 -2.111780 21 6 0 -3.127343 2.640808 1.370086 22 6 0 2.399823 -1.308863 2.368513 23 6 0 -5.713310 -0.886413 -1.124676 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675502 3.740229 -0.346821 26 6 0 5.121650 -0.596163 1.253084 27 6 0 4.007540 -0.140601 -0.839265 28 6 0 6.330159 -0.206275 0.701556 29 6 0 5.211340 0.250929 -1.402113 30 6 0 6.381967 0.221149 -0.632889 31 6 0 7.627021 0.623707 -1.206330 32 1 0 -1.531043 -2.011385 1.027987 33 1 0 -0.364661 1.030348 1.166956 34 1 0 -1.837358 0.404582 1.946591 35 1 0 -0.144505 -2.104970 -1.696926 36 1 0 -1.792997 -2.678374 -1.366033 37 1 0 -0.405642 -3.485392 -0.613001 38 1 0 -1.054406 1.230718 -1.320765 39 1 0 -2.797414 0.069843 -2.524667 40 1 0 -5.986399 -1.439277 0.947422 41 1 0 -5.196569 -0.303460 -3.122332 42 1 0 -3.541970 2.262176 2.294073 43 1 0 3.082639 -1.341137 3.205488 44 1 0 -2.695523 4.502738 -1.113373 45 1 0 5.102670 -0.932038 2.284619 46 1 0 3.095827 -0.119891 -1.425674 47 1 0 7.237119 -0.232983 1.296010 48 1 0 5.251779 0.581327 -2.434646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065160 3.602267 6.180961 2.932818 0.000000 6 N 2.560107 5.329193 8.708537 3.119298 4.802159 7 N 5.923250 4.725795 6.524353 2.776119 1.349364 8 N 7.145679 4.944601 6.338852 4.780483 2.188135 9 N 9.346871 12.839067 15.775457 9.535106 11.078636 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378366 2.813352 5.019603 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964929 4.387512 5.647977 19 C 6.529317 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651441 21 C 5.946708 3.789755 6.065034 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128636 5.859898 23 C 7.488703 3.588611 1.338692 4.990522 4.983258 24 C 3.976586 7.628517 11.122762 5.182873 6.602911 25 C 7.064442 5.350642 6.575793 4.015617 2.087523 26 C 4.701109 8.714800 12.425156 6.547429 7.725025 27 C 4.970870 8.057671 11.064636 4.905000 6.688793 28 C 6.075239 9.989724 13.528782 7.469774 8.744363 29 C 6.288260 9.419984 12.285301 6.074860 7.840357 30 C 6.762082 10.311601 13.470140 7.270901 8.800194 31 C 8.186766 11.701658 14.729318 8.496091 10.037653 32 H 2.769122 2.337695 6.065935 3.302333 4.099991 33 H 3.271460 3.889745 7.435385 2.588337 2.072547 34 H 3.395940 2.303301 6.348266 3.352709 2.058610 35 H 4.378567 4.951430 6.934983 2.524533 5.185751 36 H 4.785602 3.907395 5.443365 3.099031 5.164636 37 H 3.825298 4.602796 7.062300 3.843017 5.932344 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448805 42 H 5.850979 3.412644 6.090064 4.873478 2.130943 43 H 2.446807 6.810661 11.100097 6.172394 6.682425 44 H 7.999592 6.352467 7.067399 4.610144 3.128699 45 H 4.432394 8.685981 12.661083 7.041726 7.965060 46 H 4.899611 7.440481 10.142808 3.980813 6.039736 47 H 6.775534 10.845987 14.521419 8.507395 9.647215 48 H 7.111893 9.900004 12.406604 6.233177 8.151564 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686791 12.684524 0.000000 10 C 3.225042 2.970196 4.486084 10.372393 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574486 2.424895 3.605097 10.418714 1.545763 13 C 4.665270 3.410804 4.381639 11.814028 1.533405 14 C 3.019229 5.375893 7.007240 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648323 12.914409 2.574927 17 C 5.491363 3.696592 4.702694 12.206117 2.546351 18 C 1.376179 5.981973 7.749323 6.861573 4.432243 19 C 6.845839 5.213175 5.191367 14.210641 3.864400 20 C 6.826390 4.720847 5.237975 13.559327 3.841439 21 C 6.047893 2.196903 1.322915 12.271450 3.592775 22 C 2.313636 6.461958 7.933926 7.770538 4.805821 23 C 7.388279 5.367057 5.445438 14.481185 4.329588 24 C 2.452006 6.698594 8.599567 5.392198 5.541383 25 C 6.393917 1.322885 1.352374 11.729557 4.116153 26 C 3.740933 7.871588 9.663096 4.830547 6.827414 27 C 2.827274 6.511931 8.592500 4.832112 5.603616 28 C 4.874852 8.731715 10.591238 3.508915 7.926341 29 C 4.211898 7.523624 9.620542 3.510231 6.895686 30 C 5.068025 8.580292 10.576012 2.591131 7.960841 31 C 6.462643 9.712716 11.714605 1.162478 9.278419 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957509 2.728608 4.163988 9.442334 2.158854 34 H 4.052685 3.300425 3.916868 11.098541 2.193348 35 H 2.786645 5.283347 7.156329 9.301378 2.825796 36 H 4.056750 5.498581 6.956653 11.050961 2.763860 37 H 3.253738 6.380986 7.967314 10.131006 3.498647 38 H 3.779310 1.924603 4.053504 9.705133 1.932045 39 H 5.262974 3.549461 4.946785 11.503295 2.706995 40 H 7.578352 6.047560 5.742872 15.050578 4.727331 41 H 7.568412 5.299458 5.827955 13.969152 4.711577 42 H 6.398514 3.226009 2.151713 12.878621 4.001156 43 H 3.357428 7.319017 8.674757 7.741890 5.824661 44 H 7.098069 2.102355 2.148974 11.892261 4.950477 45 H 4.104281 8.276866 9.910833 5.632042 7.117906 46 H 2.445611 5.775996 7.936518 5.652445 4.823344 47 H 5.841744 9.677732 11.461572 3.490392 8.904963 48 H 4.841544 7.667834 9.824785 3.492912 7.224376 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440614 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440861 4.679555 6.165781 21 C 4.893965 2.531337 3.604571 6.108636 5.428062 22 C 3.911239 4.570742 6.186447 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562489 7.038335 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696810 8.332074 6.600560 4.727166 27 C 5.215391 5.817214 7.052329 5.366768 4.118164 28 C 7.356754 7.825350 9.435242 7.674176 5.974062 29 C 6.577241 7.084460 8.321757 6.637855 5.503194 30 C 7.538503 7.999570 9.435856 7.695199 6.303438 31 C 8.912710 9.321930 10.734794 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179223 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912440 6.384239 5.611312 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352769 6.869971 8.599348 6.909092 4.857624 46 H 4.561167 5.220515 6.206711 4.603963 3.709170 47 H 8.296815 8.726552 10.419212 8.650235 6.871337 48 H 7.040631 7.519336 8.571960 6.966071 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811439 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287340 6.818525 4.491426 4.968087 22 C 6.653073 7.288290 1.372841 8.005440 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791059 1.469612 9.261213 9.159367 25 C 4.869840 4.320261 7.246763 5.536081 5.045459 26 C 9.122217 9.148241 2.509674 10.487171 10.513428 27 C 8.110643 7.571614 2.480084 9.410850 8.942284 28 C 10.317352 10.141870 3.778319 11.674591 11.519792 29 C 9.431085 8.739451 3.759510 10.714054 10.099493 30 C 10.461346 9.964246 4.270470 11.783220 11.337536 31 C 11.806493 11.181525 5.699103 13.113763 12.544878 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126895 4.774074 4.169122 5.121120 35 H 4.555610 3.838197 4.085088 5.574616 4.989630 36 H 3.359771 2.996229 5.340807 4.140541 3.838754 37 H 4.536608 4.625541 4.294869 5.497351 5.570176 38 H 4.016867 2.900671 4.922069 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662458 4.779959 7.091256 4.347837 5.340092 43 H 7.571430 8.327545 2.219110 8.913140 9.580148 44 H 5.756533 4.869189 7.952465 6.317574 5.499397 45 H 9.245048 9.539790 2.743336 10.612905 10.879469 46 H 7.347850 6.611937 2.666417 8.602728 7.970692 47 H 11.248745 11.171929 4.654449 12.614969 12.548756 48 H 9.771322 8.822304 4.627364 10.999169 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035111 8.843288 0.000000 24 C 7.812715 2.537657 9.795539 0.000000 25 C 2.088218 7.656716 5.589199 7.940987 0.000000 26 C 8.862142 3.026626 11.096591 1.402549 9.064192 27 C 7.970197 3.773517 9.753595 1.402124 7.743798 28 C 9.899352 4.409307 12.200117 2.423994 9.888171 29 C 9.106605 4.955320 10.987197 2.424555 8.688564 30 C 10.014671 5.216016 12.155832 2.801069 9.721292 31 C 11.241128 6.621022 13.425779 4.229721 10.797845 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642668 3.869750 34 H 2.645209 4.589947 5.111003 6.037914 4.133856 35 H 6.389546 4.861603 5.729218 4.885455 6.511151 36 H 6.128665 5.779458 4.317202 6.388268 6.558665 37 H 6.990753 4.636522 5.931934 5.352021 7.578438 38 H 3.677785 5.656142 5.121140 5.612100 3.142319 39 H 4.678442 7.270165 3.372959 7.412485 4.269615 40 H 4.999994 8.506775 2.161903 9.977059 6.282068 41 H 5.756060 9.426844 2.144175 9.832057 5.514586 42 H 1.081217 6.932731 5.129929 8.201105 3.147972 43 H 7.601872 1.080651 9.814570 2.947165 8.461404 44 H 3.133818 8.477074 6.176578 8.506072 1.081399 45 H 9.018577 2.730278 11.340669 2.164135 9.447461 46 H 7.359727 4.036573 8.847545 2.145799 7.026571 47 H 10.755754 5.070228 13.190917 3.407444 10.804877 48 H 9.430118 5.897186 11.140172 3.408207 8.785184 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072390 7.515529 8.387993 33 H 5.722985 4.950979 6.823962 6.188651 7.029312 34 H 7.064717 6.497773 8.284419 7.805227 8.616534 35 H 6.221852 4.672666 7.160938 5.858520 7.009839 36 H 7.681648 6.353268 8.739100 7.592289 8.704870 37 H 6.510060 5.542112 7.606030 6.792149 7.733723 38 H 6.935839 5.266465 7.790156 6.342411 7.536049 39 H 8.799235 7.013720 9.684903 8.089070 9.373513 40 H 11.144192 10.235117 12.380563 11.565745 12.578985 41 H 11.211404 9.484437 12.144836 10.563668 11.854747 42 H 9.182160 8.519756 10.299917 9.712226 10.545967 43 H 2.919663 4.319347 4.254877 5.319401 5.297116 44 H 9.628452 8.158847 10.340779 8.982190 10.048069 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346546 3.260659 0.000000 34 H 9.978146 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252118 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042147 2.476300 4.854054 4.871675 1.774444 38 H 8.703375 4.031756 2.589335 3.459932 3.477963 39 H 10.522054 4.307732 4.524261 4.585401 3.528865 40 H 13.936274 4.492660 6.144199 4.648946 6.446971 41 H 12.999045 5.794674 6.597300 6.122059 5.549826 42 H 11.818788 4.889798 3.589301 2.545015 6.822229 43 H 6.631452 5.145561 4.654399 5.370169 5.918746 44 H 11.027712 6.955231 4.763434 5.186011 7.107041 45 H 4.580329 6.837416 5.915390 7.075648 6.690390 46 H 4.597039 5.568314 4.474345 5.998629 3.809707 47 H 2.673509 8.950710 7.707122 9.120081 8.182321 48 H 2.674384 8.044790 6.687118 8.335606 6.072915 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946924 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346115 4.635672 43 H 6.816071 5.598820 6.649552 8.330699 9.346439 44 H 7.242014 8.324911 3.666387 4.653245 7.098189 45 H 7.995447 6.727356 7.455595 9.302920 11.180914 46 H 5.518151 4.924157 4.365729 5.997839 9.479409 47 H 9.726737 8.522575 8.816991 10.741561 13.283000 48 H 7.835588 7.201597 6.436645 8.065929 11.908730 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472027 7.596050 0.000000 44 H 5.778468 4.165007 9.283888 0.000000 45 H 11.649230 9.215904 2.257407 10.094303 0.000000 46 H 8.466179 7.973149 4.789496 7.416601 4.295727 47 H 13.195579 11.109037 4.704659 11.264527 2.453956 48 H 10.508270 10.125021 6.341304 8.960069 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474223823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1630 1433. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2916 1148. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 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 0.000000556 -0.000002516 -0.000001697 2 9 0.000000391 -0.000001875 -0.000000265 3 9 -0.000000121 0.000001128 0.000000368 4 8 -0.000000290 0.000001240 0.000000549 5 7 0.000000443 -0.000000800 0.000001997 6 7 0.000000048 -0.000000219 -0.000001149 7 7 -0.000000399 0.000000551 0.000003071 8 7 -0.000000025 -0.000000674 0.000004299 9 7 -0.000000290 0.000001977 -0.000000624 10 6 0.000000143 0.000000120 0.000000043 11 6 0.000000209 -0.000000360 -0.000001275 12 6 0.000000159 -0.000001171 0.000001191 13 6 0.000000099 0.000000413 0.000000117 14 6 -0.000000084 0.000000888 -0.000002209 15 6 0.000000167 -0.000000828 -0.000001429 16 6 0.000000226 -0.000000672 0.000000255 17 6 -0.000000581 0.000001580 0.000000193 18 6 0.000000399 -0.000000903 -0.000001295 19 6 -0.000000187 -0.000000431 -0.000000080 20 6 -0.000000215 0.000001870 0.000000656 21 6 -0.000000180 -0.000001328 0.000003510 22 6 0.000000473 -0.000002259 -0.000001755 23 6 -0.000000245 0.000000915 0.000000026 24 6 0.000000049 -0.000000352 -0.000001299 25 6 0.000000066 -0.000000215 0.000004293 26 6 0.000000108 -0.000001087 -0.000001473 27 6 -0.000000097 0.000000937 -0.000000682 28 6 0.000000180 -0.000000492 -0.000001256 29 6 -0.000000404 0.000001553 -0.000000642 30 6 -0.000000120 0.000000869 -0.000000965 31 6 -0.000000269 0.000001439 -0.000000698 32 1 0.000000203 -0.000001100 -0.000001572 33 1 0.000000181 -0.000001177 0.000001148 34 1 0.000000294 -0.000002035 0.000000923 35 1 -0.000000234 0.000001644 -0.000001954 36 1 -0.000000182 0.000001242 -0.000002216 37 1 0.000000023 0.000000568 -0.000003254 38 1 -0.000000300 0.000001173 0.000001516 39 1 -0.000000488 0.000002323 0.000000743 40 1 0.000000229 -0.000001181 -0.000000147 41 1 -0.000000545 0.000002824 0.000000841 42 1 0.000000297 -0.000002475 0.000003116 43 1 0.000000642 -0.000003051 -0.000001803 44 1 -0.000000408 0.000000958 0.000005046 45 1 0.000000489 -0.000002086 -0.000001783 46 1 -0.000000234 0.000001520 -0.000000595 47 1 0.000000284 -0.000001035 -0.000001487 48 1 -0.000000461 0.000002591 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005046 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000069 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.00D-11 DEPred=-3.36D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.35696867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49958 0.50042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 -0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 0.00000 -0.00000 1.92344 A31 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 0.00000 1.89168 A36 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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=-1.673365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706928 2.571204 2 9 0 -3.564562 -1.105297 1.741180 3 9 0 -7.000144 -1.093517 -1.430062 4 8 0 -0.861770 0.275466 -1.258443 5 7 0 -2.122289 2.034147 0.721342 6 7 0 1.547169 -1.025374 0.236491 7 7 0 -1.818816 2.733215 -0.392206 8 7 0 -3.501131 3.733183 0.724229 9 7 0 8.640326 0.951457 -1.672313 10 6 0 -1.551565 -0.214009 -0.138225 11 6 0 -0.886399 -1.566812 0.263283 12 6 0 -1.423448 0.801867 1.019776 13 6 0 -3.028293 -0.454904 -0.473743 14 6 0 -0.802946 -2.518203 -0.931489 15 6 0 0.476644 -1.387770 0.874400 16 6 0 -3.962204 -0.885167 0.468916 17 6 0 -3.505777 -0.253428 -1.770219 18 6 0 2.647597 -0.971240 1.061110 19 6 0 -5.297949 -1.106791 0.179785 20 6 0 -4.837873 -0.462839 -2.111778 21 6 0 -3.127333 2.640816 1.370074 22 6 0 2.399823 -1.308871 2.368514 23 6 0 -5.713311 -0.886413 -1.124671 24 6 0 3.942188 -0.567592 0.494663 25 6 0 -2.675491 3.740227 -0.346839 26 6 0 5.121653 -0.596193 1.253076 27 6 0 4.007530 -0.140565 -0.839252 28 6 0 6.330161 -0.206300 0.701548 29 6 0 5.211328 0.250971 -1.402098 30 6 0 6.381961 0.221161 -0.632885 31 6 0 7.627013 0.623726 -1.206325 32 1 0 -1.531045 -2.011385 1.027993 33 1 0 -0.364656 1.030346 1.166949 34 1 0 -1.837354 0.404587 1.946587 35 1 0 -0.144508 -2.104983 -1.696920 36 1 0 -1.793001 -2.678383 -1.366025 37 1 0 -0.405649 -3.485401 -0.612989 38 1 0 -1.054403 1.230707 -1.320773 39 1 0 -2.797414 0.069830 -2.524669 40 1 0 -5.986400 -1.439266 0.947430 41 1 0 -5.196570 -0.303470 -3.122330 42 1 0 -3.541959 2.262189 2.294064 43 1 0 3.082640 -1.341144 3.205488 44 1 0 -2.695510 4.502732 -1.113394 45 1 0 5.102679 -0.932100 2.284600 46 1 0 3.095813 -0.119833 -1.425653 47 1 0 7.237125 -0.233032 1.295995 48 1 0 5.251761 0.581397 -2.434622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065168 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119295 4.802152 7 N 5.923258 4.725795 6.524353 2.776119 1.349364 8 N 7.145687 4.944603 6.338856 4.780483 2.188135 9 N 9.346870 12.839060 15.775453 9.535098 11.078614 10 C 3.854556 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662781 2.956699 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094629 6.378366 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613732 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647973 19 C 6.529319 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353275 4.133119 4.651442 21 C 5.946717 3.789756 6.065037 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128638 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628514 11.122760 5.182870 6.602901 25 C 7.064450 5.350642 6.575795 4.015616 2.087523 26 C 4.701109 8.714801 12.425156 6.547432 7.725032 27 C 4.970869 8.057662 11.064631 4.904986 6.688760 28 C 6.075239 9.989723 13.528782 7.469775 8.744364 29 C 6.288259 9.419974 12.285295 6.074847 7.840322 30 C 6.762081 10.311595 13.470137 7.270894 8.800176 31 C 8.186765 11.701652 14.729314 8.496084 10.037633 32 H 2.769122 2.337696 6.065934 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588338 2.072547 34 H 3.395948 2.303300 6.348265 3.352709 2.058610 35 H 4.378564 4.951431 6.934985 2.524533 5.185750 36 H 4.785599 3.907397 5.443366 3.099030 5.164636 37 H 3.825291 4.602797 7.062300 3.843017 5.932343 38 H 5.198623 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850988 3.412647 6.090068 4.873478 2.130944 43 H 2.446808 6.810662 11.100098 6.172397 6.682428 44 H 7.999600 6.352467 7.067401 4.610143 3.128699 45 H 4.432394 8.685987 12.661085 7.041734 7.965083 46 H 4.899610 7.440468 10.142801 3.980789 6.039685 47 H 6.775534 10.845990 14.521420 8.507399 9.647225 48 H 7.111892 9.899991 12.406597 6.233158 8.151515 6 7 8 9 10 6 N 0.000000 7 N 5.084497 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686767 12.684494 0.000000 10 C 3.225039 2.970196 4.486085 10.372386 0.000000 11 C 2.493217 4.448517 5.927836 10.042247 1.560042 12 C 3.574480 2.424895 3.605098 10.418698 1.545763 13 C 4.665268 3.410804 4.381641 11.814022 1.533405 14 C 3.019232 5.375892 7.007241 10.087753 2.549315 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648325 12.914403 2.574928 17 C 5.491361 3.696592 4.702696 12.206112 2.546351 18 C 1.376179 5.981970 7.749318 6.861572 4.432241 19 C 6.845837 5.213175 5.191370 14.210636 3.864400 20 C 6.826388 4.720847 5.237978 13.559322 3.841439 21 C 6.047886 2.196904 1.322916 12.271424 3.592776 22 C 2.313636 6.461962 7.933929 7.770537 4.805822 23 C 7.388277 5.367057 5.445441 14.481180 4.329588 24 C 2.452006 6.698584 8.599555 5.392198 5.541379 25 C 6.393910 1.322884 1.352374 11.729528 4.116153 26 C 3.740932 7.871595 9.663103 4.830547 6.827416 27 C 2.827275 6.511894 8.592461 4.832112 5.603603 28 C 4.874851 8.731716 10.591238 3.508915 7.926341 29 C 4.211899 7.523586 9.620499 3.510231 6.895673 30 C 5.068025 8.580273 10.575989 2.591131 7.960835 31 C 6.462643 9.712694 11.714578 1.162478 9.278412 32 H 3.327777 4.960948 6.080589 10.932835 2.142672 33 H 2.957501 2.728609 4.163988 9.442317 2.158854 34 H 4.052680 3.300425 3.916869 11.098527 2.193348 35 H 2.786647 5.283346 7.156330 9.301384 2.825796 36 H 4.056751 5.498580 6.956654 11.050967 2.763860 37 H 3.253743 6.380985 7.967315 10.131019 3.498646 38 H 3.779306 1.924602 4.053504 9.705119 1.932045 39 H 5.262972 3.549461 4.946787 11.503290 2.706994 40 H 7.578351 6.047560 5.742874 15.050573 4.727332 41 H 7.568411 5.299459 5.827959 13.969148 4.711577 42 H 6.398508 3.226009 2.151714 12.878596 4.001157 43 H 3.357428 7.319021 8.674761 7.741889 5.824663 44 H 7.098061 2.102355 2.148974 11.892230 4.950477 45 H 4.104278 8.276890 9.910861 5.632042 7.117913 46 H 2.445613 5.775938 7.936459 5.652445 4.823324 47 H 5.841743 9.677743 11.461585 3.490392 8.904966 48 H 4.841545 7.667779 9.824724 3.492912 7.224359 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394963 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440610 5.902382 4.274318 2.218421 19 C 4.436256 4.400037 2.450182 4.840668 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604573 6.108637 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562482 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558673 6.141965 26 C 6.165913 6.696816 8.332076 6.600554 4.727165 27 C 5.215392 5.817189 7.052320 5.366782 4.118164 28 C 7.356753 7.825351 9.435241 7.674173 5.974061 29 C 6.577242 7.084435 8.321747 6.637869 5.503195 30 C 7.538503 7.999557 9.435850 7.695204 6.303438 31 C 8.912710 9.321915 10.734788 9.000638 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761203 1.090013 2.831088 4.230369 3.117165 35 H 2.163891 4.179222 3.540500 1.090952 2.740786 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147265 5.084136 3.426236 5.618063 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083043 2.871314 3.912442 6.384241 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009796 7.273818 6.979392 45 H 6.352766 6.869989 8.599353 6.909078 4.857622 46 H 4.561169 5.220476 6.206696 4.603988 3.709171 47 H 8.296814 8.726559 10.419214 8.650228 6.871337 48 H 7.040633 7.519301 8.571947 6.966091 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287343 6.818521 4.491428 4.968090 22 C 6.653073 7.288291 1.372840 8.005440 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159366 25 C 4.869841 4.320262 7.246758 5.536082 5.045461 26 C 9.122218 9.148243 2.509674 10.487172 10.513428 27 C 8.110634 7.571606 2.480084 9.410843 8.942278 28 C 10.317352 10.141870 3.778319 11.674591 11.519792 29 C 9.431076 8.739443 3.759510 10.714046 10.099486 30 C 10.461341 9.964242 4.270470 11.783216 11.337533 31 C 11.806487 11.181520 5.699102 13.113758 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618179 5.466190 5.743633 34 H 2.891705 4.126895 4.774072 4.169121 5.121120 35 H 4.555612 3.838198 4.085088 5.574618 4.989631 36 H 3.359773 2.996228 5.340808 4.140542 3.838753 37 H 4.536609 4.625541 4.294871 5.497352 5.570176 38 H 4.016866 2.900671 4.922067 5.071810 4.220004 39 H 3.351165 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662461 4.779962 7.091251 4.347840 5.340096 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756533 4.869190 7.952461 6.317575 5.499399 45 H 9.245053 9.539794 2.743335 10.612908 10.879472 46 H 7.347838 6.611926 2.666417 8.602718 7.970683 47 H 11.248747 11.171931 4.654449 12.614970 12.548757 48 H 9.771310 8.822292 4.627364 10.999159 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035114 8.843289 0.000000 24 C 7.812704 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589201 7.940976 0.000000 26 C 8.862149 3.026626 11.096591 1.402549 9.064200 27 C 7.970161 3.773516 9.753589 1.402124 7.743758 28 C 9.899353 4.409307 12.200116 2.423994 9.888172 29 C 9.106567 4.955319 10.987190 2.424555 8.688521 30 C 10.014651 5.216015 12.155829 2.801069 9.721269 31 C 11.241105 6.621021 13.425775 4.229720 10.797819 32 H 4.930327 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815500 6.126466 4.642659 3.869750 34 H 2.645209 4.589949 5.111002 6.037907 4.133856 35 H 6.389546 4.861601 5.729219 4.885457 6.511150 36 H 6.128667 5.779457 4.317203 6.388270 6.558665 37 H 6.990754 4.636519 5.931934 5.352026 7.578438 38 H 3.677785 5.656145 5.121140 5.612095 3.142318 39 H 4.678444 7.270167 3.372959 7.412483 4.269616 40 H 4.999996 8.506775 2.161903 9.977057 6.282070 41 H 5.756063 9.426844 2.144175 9.832055 5.514589 42 H 1.081217 6.932733 5.129933 8.201095 3.147972 43 H 7.601876 1.080651 9.814571 2.947164 8.461408 44 H 3.133818 8.477077 6.176579 8.506061 1.081398 45 H 9.018602 2.730279 11.340672 2.164135 9.447488 46 H 7.359674 4.036572 8.847536 2.145799 7.026510 47 H 10.755765 5.070229 13.190918 3.407444 10.804890 48 H 9.430065 5.897184 11.140164 3.408207 8.785122 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722992 4.950948 6.823963 6.188621 7.029297 34 H 7.064722 6.497751 8.284420 7.805205 8.616523 35 H 6.221846 4.672681 7.160934 5.858534 7.009843 36 H 7.681643 6.353280 8.739097 7.592302 8.704875 37 H 6.510052 5.542135 7.606026 6.792172 7.733734 38 H 6.935844 5.266443 7.790158 6.342388 7.536039 39 H 8.799236 7.013712 9.684903 8.089062 9.373508 40 H 11.144192 10.235111 12.380563 11.565738 12.578981 41 H 11.211404 9.484432 12.144835 10.563662 11.854744 42 H 9.182166 8.519723 10.299917 9.712191 10.545947 43 H 2.919664 4.319344 4.254877 5.319398 5.297115 44 H 9.628461 8.158806 10.340780 8.982144 10.048045 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346529 3.260659 0.000000 34 H 9.978133 2.602799 1.779958 0.000000 35 H 8.251247 3.058822 4.252117 4.736962 0.000000 36 H 9.983291 2.498966 4.712833 4.525491 1.776459 37 H 9.042158 2.476300 4.854053 4.871675 1.774445 38 H 8.703362 4.031755 2.589335 3.459932 3.477963 39 H 10.522049 4.307731 4.524261 4.585401 3.528865 40 H 13.936270 4.492660 6.144198 4.648945 6.446973 41 H 12.999041 5.794672 6.597301 6.122059 5.549827 42 H 11.818766 4.889800 3.589301 2.545015 6.822230 43 H 6.631451 5.145561 4.654402 5.370172 5.918744 44 H 11.027684 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837413 5.915411 7.075666 6.690375 46 H 4.597039 5.568318 4.474297 5.998596 3.809735 47 H 2.673509 8.950709 7.707131 9.120088 8.182313 48 H 2.674384 8.044793 6.687078 8.335575 6.072937 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978512 4.812849 0.000000 39 H 3.147058 4.691985 2.415592 0.000000 40 H 4.946926 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392524 7.163951 4.507654 5.346118 4.635676 43 H 6.816070 5.598818 6.649555 8.330701 9.346440 44 H 7.242014 8.324911 3.666386 4.653247 7.098190 45 H 7.995434 6.727335 7.455609 9.302924 11.180917 46 H 5.518173 4.924195 4.365690 5.997827 9.479399 47 H 9.726730 8.522565 8.816998 10.741563 13.283001 48 H 7.835607 7.201630 6.436612 8.065918 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217530 0.000000 43 H 10.472028 7.596052 0.000000 44 H 5.778470 4.165007 9.283892 0.000000 45 H 11.649232 9.215928 2.257412 10.094331 0.000000 46 H 8.466171 7.973100 4.789493 7.416538 4.295727 47 H 13.195581 11.109047 4.704660 11.264540 2.453956 48 H 10.508262 10.124972 6.341301 8.960002 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476752971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2961 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000594 -0.000002502 -0.000001648 2 9 0.000000361 -0.000001857 -0.000000351 3 9 -0.000000261 0.000001112 0.000000295 4 8 -0.000000279 0.000001210 0.000000573 5 7 0.000000014 -0.000000751 0.000002531 6 7 -0.000000017 -0.000000245 -0.000001203 7 7 -0.000000173 0.000000203 0.000003248 8 7 -0.000000031 -0.000000926 0.000004485 9 7 -0.000000388 0.000001928 -0.000000579 10 6 -0.000000111 0.000000028 0.000000173 11 6 0.000000092 -0.000000330 -0.000001315 12 6 0.000000139 -0.000001086 0.000001134 13 6 -0.000000121 0.000000284 0.000000328 14 6 -0.000000103 0.000000887 -0.000002200 15 6 0.000000255 -0.000000820 -0.000001476 16 6 0.000000187 -0.000000577 -0.000000247 17 6 -0.000000236 0.000001579 0.000000609 18 6 0.000000295 -0.000000913 -0.000001311 19 6 0.000000083 -0.000000389 -0.000000061 20 6 -0.000000370 0.000001878 0.000000493 21 6 0.000000215 -0.000001527 0.000003198 22 6 0.000000447 -0.000002285 -0.000001648 23 6 -0.000000173 0.000000823 0.000000473 24 6 0.000000087 -0.000000369 -0.000001196 25 6 -0.000000206 0.000000289 0.000004139 26 6 0.000000275 -0.000001038 -0.000001456 27 6 -0.000000158 0.000000942 -0.000000796 28 6 0.000000143 -0.000000440 -0.000001364 29 6 -0.000000221 0.000001551 -0.000000645 30 6 -0.000000114 0.000000823 -0.000000846 31 6 -0.000000206 0.000001477 -0.000000743 32 1 0.000000284 -0.000001089 -0.000001614 33 1 0.000000173 -0.000001168 0.000001161 34 1 0.000000370 -0.000001962 0.000000802 35 1 -0.000000236 0.000001630 -0.000001954 36 1 -0.000000141 0.000001242 -0.000002201 37 1 0.000000032 0.000000557 -0.000003268 38 1 -0.000000271 0.000001241 0.000001442 39 1 -0.000000474 0.000002358 0.000000650 40 1 0.000000258 -0.000001169 -0.000000217 41 1 -0.000000587 0.000002851 0.000000724 42 1 0.000000382 -0.000002381 0.000002894 43 1 0.000000650 -0.000003048 -0.000001794 44 1 -0.000000391 0.000001002 0.000004993 45 1 0.000000460 -0.000002051 -0.000001764 46 1 -0.000000283 0.000001482 -0.000000625 47 1 0.000000231 -0.000001004 -0.000001490 48 1 -0.000000478 0.000002549 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001362 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 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 3.91D-11 DEPred=-1.67D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.73335622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59979 0.40021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.426160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706925 2.571204 2 9 0 -3.564562 -1.105300 1.741178 3 9 0 -7.000143 -1.093518 -1.430065 4 8 0 -0.861771 0.275470 -1.258442 5 7 0 -2.122291 2.034147 0.721346 6 7 0 1.547170 -1.025373 0.236490 7 7 0 -1.818819 2.733217 -0.392201 8 7 0 -3.501136 3.733180 0.724235 9 7 0 8.640330 0.951449 -1.672315 10 6 0 -1.551565 -0.214007 -0.138224 11 6 0 -0.886399 -1.566811 0.263281 12 6 0 -1.423449 0.801867 1.019778 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802945 -2.518200 -0.931492 15 6 0 0.476645 -1.387769 0.874399 16 6 0 -3.962203 -0.885168 0.468915 17 6 0 -3.505777 -0.253425 -1.770219 18 6 0 2.647597 -0.971239 1.061109 19 6 0 -5.297949 -1.106793 0.179783 20 6 0 -4.837872 -0.462837 -2.111779 21 6 0 -3.127337 2.640813 1.370079 22 6 0 2.399823 -1.308869 2.368513 23 6 0 -5.713310 -0.886413 -1.124672 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675496 3.740228 -0.346832 26 6 0 5.121651 -0.596182 1.253079 27 6 0 4.007534 -0.140579 -0.839257 28 6 0 6.330160 -0.206290 0.701551 29 6 0 5.211333 0.250955 -1.402104 30 6 0 6.381963 0.221156 -0.632886 31 6 0 7.627016 0.623719 -1.206327 32 1 0 -1.531045 -2.011385 1.027990 33 1 0 -0.364658 1.030347 1.166951 34 1 0 -1.837355 0.404585 1.946589 35 1 0 -0.144507 -2.104977 -1.696923 36 1 0 -1.792999 -2.678380 -1.366028 37 1 0 -0.405645 -3.485397 -0.612994 38 1 0 -1.054404 1.230712 -1.320771 39 1 0 -2.797414 0.069835 -2.524668 40 1 0 -5.986399 -1.439270 0.947427 41 1 0 -5.196570 -0.303467 -3.122331 42 1 0 -3.541962 2.262184 2.294068 43 1 0 3.082639 -1.341143 3.205488 44 1 0 -2.695516 4.502734 -1.113387 45 1 0 5.102675 -0.932076 2.284608 46 1 0 3.095818 -0.119855 -1.425661 47 1 0 7.237123 -0.233013 1.296001 48 1 0 5.251768 0.581370 -2.434631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065165 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119296 4.802155 7 N 5.923255 4.725795 6.524353 2.776119 1.349364 8 N 7.145684 4.944602 6.338854 4.780483 2.188135 9 N 9.346870 12.839063 15.775454 9.535101 11.078622 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647975 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133118 4.651441 21 C 5.946714 3.789755 6.065036 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128638 5.859900 23 C 7.488703 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628515 11.122760 5.182871 6.602905 25 C 7.064447 5.350641 6.575794 4.015616 2.087523 26 C 4.701109 8.714800 12.425156 6.547431 7.725029 27 C 4.970869 8.057665 11.064632 4.904991 6.688772 28 C 6.075239 9.989723 13.528782 7.469775 8.744363 29 C 6.288260 9.419977 12.285297 6.074852 7.840335 30 C 6.762081 10.311597 13.470138 7.270897 8.800183 31 C 8.186765 11.701654 14.729316 8.496087 10.037640 32 H 2.769123 2.337695 6.065933 3.302333 4.099991 33 H 3.271466 3.889744 7.435385 2.588337 2.072547 34 H 3.395945 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951431 6.934984 2.524532 5.185750 36 H 4.785600 3.907396 5.443366 3.099031 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932344 38 H 5.198622 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850984 3.412645 6.090067 4.873478 2.130944 43 H 2.446807 6.810661 11.100097 6.172396 6.682428 44 H 7.999597 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041731 7.965074 46 H 4.899610 7.440472 10.142804 3.980798 6.039704 47 H 6.775534 10.845988 14.521420 8.507397 9.647221 48 H 7.111892 9.899995 12.406600 6.233165 8.151533 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686776 12.684505 0.000000 10 C 3.225040 2.970196 4.486084 10.372388 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574482 2.424895 3.605098 10.418703 1.545763 13 C 4.665269 3.410804 4.381640 11.814024 1.533405 14 C 3.019231 5.375892 7.007240 10.087751 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516056 4.292823 4.648324 12.914405 2.574927 17 C 5.491362 3.696592 4.702695 12.206114 2.546351 18 C 1.376179 5.981971 7.749320 6.861572 4.432242 19 C 6.845838 5.213175 5.191369 14.210638 3.864400 20 C 6.826389 4.720847 5.237977 13.559324 3.841438 21 C 6.047889 2.196904 1.322916 12.271433 3.592775 22 C 2.313636 6.461961 7.933929 7.770537 4.805822 23 C 7.388278 5.367057 5.445440 14.481182 4.329588 24 C 2.452006 6.698588 8.599560 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729539 4.116152 26 C 3.740932 7.871593 9.663101 4.830547 6.827415 27 C 2.827275 6.511909 8.592476 4.832112 5.603608 28 C 4.874851 8.731716 10.591238 3.508915 7.926341 29 C 4.211899 7.523600 9.620515 3.510231 6.895677 30 C 5.068025 8.580280 10.575998 2.591131 7.960837 31 C 6.462643 9.712702 11.714588 1.162478 9.278415 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957504 2.728609 4.163988 9.442323 2.158854 34 H 4.052682 3.300425 3.916868 11.098532 2.193349 35 H 2.786647 5.283346 7.156329 9.301382 2.825795 36 H 4.056751 5.498581 6.956654 11.050965 2.763861 37 H 3.253741 6.380985 7.967314 10.131013 3.498647 38 H 3.779308 1.924602 4.053504 9.705124 1.932045 39 H 5.262973 3.549461 4.946786 11.503292 2.706995 40 H 7.578351 6.047559 5.742873 15.050574 4.727331 41 H 7.568412 5.299459 5.827957 13.969150 4.711577 42 H 6.398510 3.226009 2.151714 12.878605 4.001156 43 H 3.357428 7.319021 8.674760 7.741890 5.824663 44 H 7.098064 2.102355 2.148974 11.892242 4.950476 45 H 4.104279 8.276881 9.910850 5.632042 7.117911 46 H 2.445612 5.775960 7.936481 5.652445 4.823332 47 H 5.841743 9.677739 11.461580 3.490392 8.904965 48 H 4.841545 7.667800 9.824747 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440612 5.902382 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604573 6.108637 5.428062 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562485 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696813 8.332075 6.600557 4.727166 27 C 5.215391 5.817198 7.052323 5.366777 4.118164 28 C 7.356753 7.825350 9.435241 7.674174 5.974061 29 C 6.577242 7.084444 8.321750 6.637863 5.503194 30 C 7.538503 7.999561 9.435852 7.695202 6.303438 31 C 8.912710 9.321920 10.734790 9.000635 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117165 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618063 6.463662 41 H 5.624587 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912441 6.384241 5.611312 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869982 8.599351 6.909084 4.857623 46 H 4.561168 5.220490 6.206702 4.603978 3.709171 47 H 8.296814 8.726556 10.419213 8.650231 6.871337 48 H 7.040632 7.519314 8.571952 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287342 6.818522 4.491427 4.968089 22 C 6.653073 7.288290 1.372840 8.005440 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791058 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246761 5.536081 5.045459 26 C 9.122217 9.148242 2.509674 10.487171 10.513428 27 C 8.110637 7.571609 2.480084 9.410846 8.942280 28 C 10.317351 10.141870 3.778319 11.674591 11.519791 29 C 9.431079 8.739446 3.759510 10.714049 10.099488 30 C 10.461343 9.964244 4.270470 11.783218 11.337534 31 C 11.806489 11.181522 5.699102 13.113760 12.544875 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891706 4.126895 4.774072 4.169122 5.121120 35 H 4.555611 3.838197 4.085089 5.574617 4.989630 36 H 3.359773 2.996228 5.340808 4.140542 3.838753 37 H 4.536609 4.625541 4.294870 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662460 4.779961 7.091253 4.347839 5.340095 43 H 7.571430 8.327546 2.219110 8.913140 9.580149 44 H 5.756532 4.869189 7.952463 6.317574 5.499398 45 H 9.245051 9.539792 2.743335 10.612907 10.879471 46 H 7.347842 6.611930 2.666417 8.602722 7.970686 47 H 11.248746 11.171930 4.654449 12.614970 12.548757 48 H 9.771314 8.822296 4.627364 10.999162 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035113 8.843288 0.000000 24 C 7.812708 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589200 7.940981 0.000000 26 C 8.862146 3.026626 11.096591 1.402549 9.064197 27 C 7.970175 3.773516 9.753591 1.402124 7.743774 28 C 9.899352 4.409307 12.200116 2.423994 9.888172 29 C 9.106581 4.955319 10.987193 2.424555 8.688538 30 C 10.014658 5.216015 12.155830 2.801069 9.721278 31 C 11.241113 6.621021 13.425777 4.229721 10.797829 32 H 4.930327 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815500 6.126466 4.642662 3.869750 34 H 2.645209 4.589948 5.111003 6.037909 4.133856 35 H 6.389546 4.861602 5.729218 4.885456 6.511149 36 H 6.128667 5.779457 4.317203 6.388269 6.558665 37 H 6.990753 4.636520 5.931934 5.352023 7.578437 38 H 3.677785 5.656145 5.121140 5.612097 3.142318 39 H 4.678443 7.270166 3.372959 7.412484 4.269615 40 H 4.999995 8.506775 2.161903 9.977058 6.282068 41 H 5.756062 9.426844 2.144175 9.832056 5.514587 42 H 1.081217 6.932732 5.129932 8.201098 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176578 8.506066 1.081398 45 H 9.018592 2.730279 11.340671 2.164135 9.447478 46 H 7.359694 4.036572 8.847539 2.145799 7.026534 47 H 10.755761 5.070229 13.190918 3.407444 10.804886 48 H 9.430085 5.897185 11.140167 3.408207 8.785146 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722989 4.950960 6.823962 6.188632 7.029303 34 H 7.064720 6.497759 8.284419 7.805213 8.616526 35 H 6.221849 4.672675 7.160936 5.858529 7.009842 36 H 7.681645 6.353275 8.739098 7.592297 8.704873 37 H 6.510054 5.542125 7.606027 6.792162 7.733729 38 H 6.935842 5.266452 7.790158 6.342397 7.536043 39 H 8.799235 7.013715 9.684903 8.089065 9.373510 40 H 11.144192 10.235113 12.380563 11.565741 12.578982 41 H 11.211404 9.484434 12.144835 10.563664 11.854745 42 H 9.182163 8.519735 10.299916 9.712204 10.545954 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628458 8.158822 10.340780 8.982162 10.048055 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346535 3.260660 0.000000 34 H 9.978137 2.602799 1.779958 0.000000 35 H 8.251245 3.058822 4.252117 4.736962 0.000000 36 H 9.983289 2.498965 4.712834 4.525492 1.776459 37 H 9.042153 2.476300 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307731 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144198 4.648945 6.446972 41 H 12.999042 5.794672 6.597300 6.122059 5.549826 42 H 11.818773 4.889799 3.589301 2.545015 6.822229 43 H 6.631452 5.145561 4.654402 5.370171 5.918745 44 H 11.027695 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915403 7.075659 6.690381 46 H 4.597039 5.568316 4.474315 5.998608 3.809724 47 H 2.673509 8.950709 7.707127 9.120085 8.182317 48 H 2.674384 8.044791 6.687093 8.335586 6.072929 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147059 4.691985 2.415592 0.000000 40 H 4.946926 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346117 4.635674 43 H 6.816070 5.598818 6.649555 8.330700 9.346439 44 H 7.242014 8.324911 3.666386 4.653246 7.098188 45 H 7.995439 6.727343 7.455604 9.302922 11.180916 46 H 5.518165 4.924180 4.365705 5.997831 9.479402 47 H 9.726732 8.522568 8.816995 10.741562 13.283000 48 H 7.835600 7.201617 6.436624 8.065922 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472028 7.596052 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649231 9.215918 2.257410 10.094321 0.000000 46 H 8.466174 7.973119 4.789494 7.416562 4.295727 47 H 13.195580 11.109043 4.704660 11.264536 2.453956 48 H 10.508265 10.124990 6.341302 8.960028 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476022767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1273 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000561 -0.000002527 -0.000001711 2 9 0.000000358 -0.000001865 -0.000000334 3 9 -0.000000252 0.000001114 0.000000304 4 8 -0.000000237 0.000001179 0.000000532 5 7 0.000000026 -0.000000776 0.000002530 6 7 0.000000022 -0.000000212 -0.000001216 7 7 -0.000000204 0.000000235 0.000003159 8 7 -0.000000038 -0.000000915 0.000004431 9 7 -0.000000345 0.000001949 -0.000000597 10 6 -0.000000066 0.000000041 0.000000187 11 6 0.000000103 -0.000000310 -0.000001293 12 6 0.000000164 -0.000001079 0.000001134 13 6 -0.000000106 0.000000306 0.000000242 14 6 -0.000000085 0.000000875 -0.000002225 15 6 0.000000239 -0.000000836 -0.000001395 16 6 0.000000144 -0.000000598 -0.000000133 17 6 -0.000000275 0.000001580 0.000000551 18 6 0.000000257 -0.000000968 -0.000001338 19 6 0.000000081 -0.000000394 -0.000000028 20 6 -0.000000385 0.000001872 0.000000507 21 6 0.000000209 -0.000001516 0.000003215 22 6 0.000000462 -0.000002249 -0.000001623 23 6 -0.000000158 0.000000847 0.000000379 24 6 0.000000110 -0.000000361 -0.000001201 25 6 -0.000000178 0.000000301 0.000004204 26 6 0.000000325 -0.000001040 -0.000001450 27 6 -0.000000135 0.000000974 -0.000000852 28 6 0.000000139 -0.000000431 -0.000001423 29 6 -0.000000153 0.000001559 -0.000000581 30 6 -0.000000066 0.000000859 -0.000000898 31 6 -0.000000411 0.000001399 -0.000000654 32 1 0.000000287 -0.000001086 -0.000001604 33 1 0.000000177 -0.000001177 0.000001166 34 1 0.000000360 -0.000001979 0.000000807 35 1 -0.000000239 0.000001632 -0.000001950 36 1 -0.000000146 0.000001249 -0.000002200 37 1 0.000000023 0.000000562 -0.000003260 38 1 -0.000000290 0.000001243 0.000001475 39 1 -0.000000473 0.000002351 0.000000662 40 1 0.000000246 -0.000001172 -0.000000207 41 1 -0.000000579 0.000002846 0.000000740 42 1 0.000000359 -0.000002384 0.000002933 43 1 0.000000656 -0.000003041 -0.000001799 44 1 -0.000000388 0.000000984 0.000004998 45 1 0.000000457 -0.000002076 -0.000001768 46 1 -0.000000279 0.000001500 -0.000000614 47 1 0.000000222 -0.000001029 -0.000001492 48 1 -0.000000497 0.000002565 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001363 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 0.000000022 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -1.96D-11 DEPred=-4.43D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.62123381D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 -0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98874 D11 1.09640 0.00000 0.00000 -0.00000 -0.00000 1.09640 D12 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D13 2.10486 -0.00000 0.00000 -0.00000 -0.00000 2.10486 D14 -2.09319 -0.00000 0.00000 -0.00000 -0.00000 -2.09319 D15 -0.03239 -0.00000 0.00000 -0.00000 -0.00000 -0.03239 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 -0.00000 -0.00000 -0.91714 D31 1.24913 -0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98516 0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82146 -0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 0.00000 -0.00000 -0.00000 1.17939 D37 -2.93753 -0.00000 0.00000 -0.00000 -0.00000 -2.93753 D38 -0.88864 -0.00000 0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 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-2.17897 D66 0.93558 -0.00000 0.00000 0.00000 0.00000 0.93558 D67 -0.11184 0.00000 0.00000 0.00000 0.00000 -0.11183 D68 3.00272 -0.00000 0.00000 0.00000 0.00000 3.00272 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 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0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.184841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706923 2.571206 2 9 0 -3.564562 -1.105296 1.741179 3 9 0 -7.000142 -1.093521 -1.430064 4 8 0 -0.861769 0.275467 -1.258442 5 7 0 -2.122290 2.034148 0.721342 6 7 0 1.547169 -1.025373 0.236492 7 7 0 -1.818818 2.733216 -0.392206 8 7 0 -3.501135 3.733182 0.724227 9 7 0 8.640327 0.951453 -1.672314 10 6 0 -1.551565 -0.214008 -0.138224 11 6 0 -0.886399 -1.566811 0.263285 12 6 0 -1.423449 0.801868 1.019777 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802946 -2.518203 -0.931486 15 6 0 0.476645 -1.387768 0.874402 16 6 0 -3.962203 -0.885166 0.468915 17 6 0 -3.505776 -0.253429 -1.770219 18 6 0 2.647597 -0.971239 1.061111 19 6 0 -5.297949 -1.106792 0.179784 20 6 0 -4.837872 -0.462841 -2.111779 21 6 0 -3.127336 2.640816 1.370073 22 6 0 2.399824 -1.308868 2.368515 23 6 0 -5.713310 -0.886415 -1.124672 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675494 3.740227 -0.346840 26 6 0 5.121655 -0.596201 1.253073 27 6 0 4.007529 -0.140558 -0.839250 28 6 0 6.330163 -0.206309 0.701545 29 6 0 5.211328 0.250977 -1.402097 30 6 0 6.381962 0.221159 -0.632886 31 6 0 7.627014 0.623723 -1.206326 32 1 0 -1.531045 -2.011382 1.027995 33 1 0 -0.364657 1.030349 1.166949 34 1 0 -1.837355 0.404589 1.946587 35 1 0 -0.144507 -2.104983 -1.696918 36 1 0 -1.793000 -2.678383 -1.366022 37 1 0 -0.405647 -3.485400 -0.612986 38 1 0 -1.054403 1.230708 -1.320774 39 1 0 -2.797413 0.069829 -2.524669 40 1 0 -5.986400 -1.439267 0.947428 41 1 0 -5.196569 -0.303474 -3.122332 42 1 0 -3.541962 2.262189 2.294063 43 1 0 3.082640 -1.341140 3.205489 44 1 0 -2.695514 4.502732 -1.113396 45 1 0 5.102682 -0.932114 2.284596 46 1 0 3.095811 -0.119820 -1.425649 47 1 0 7.237129 -0.233048 1.295989 48 1 0 5.251759 0.581409 -2.434619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065167 3.602266 6.180963 2.932817 0.000000 6 N 2.560107 5.329191 8.708535 3.119295 4.802154 7 N 5.923257 4.725794 6.524354 2.776119 1.349364 8 N 7.145687 4.944601 6.338855 4.780483 2.188135 9 N 9.346870 12.839061 15.775452 9.535098 11.078617 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662781 2.956698 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094628 6.378365 2.813353 5.019603 15 C 1.747746 4.142759 7.829399 3.017736 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647975 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946717 3.789754 6.065036 4.199614 1.341273 22 C 1.711199 6.000741 10.140756 5.128638 5.859902 23 C 7.488705 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628515 11.122760 5.182870 6.602904 25 C 7.064449 5.350640 6.575794 4.015617 2.087523 26 C 4.701109 8.714803 12.425157 6.547433 7.725038 27 C 4.970869 8.057661 11.064630 4.904984 6.688758 28 C 6.075239 9.989725 13.528782 7.469776 8.744370 29 C 6.288259 9.419974 12.285294 6.074845 7.840322 30 C 6.762081 10.311596 13.470136 7.270895 8.800180 31 C 8.186765 11.701653 14.729314 8.496084 10.037636 32 H 2.769123 2.337695 6.065933 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588338 2.072547 34 H 3.395948 2.303299 6.348266 3.352709 2.058610 35 H 4.378564 4.951430 6.934983 2.524533 5.185751 36 H 4.785599 3.907396 5.443365 3.099032 5.164637 37 H 3.825291 4.602796 7.062299 3.843017 5.932343 38 H 5.198623 4.597104 6.384810 0.976462 2.440520 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448807 42 H 5.850987 3.412644 6.090067 4.873478 2.130943 43 H 2.446808 6.810663 11.100098 6.172396 6.682429 44 H 7.999599 6.352465 7.067400 4.610144 3.128699 45 H 4.432394 8.685990 12.661086 7.041736 7.965092 46 H 4.899610 7.440466 10.142799 3.980785 6.039679 47 H 6.775534 10.845992 14.521421 8.507401 9.647234 48 H 7.111892 9.899990 12.406596 6.233156 8.151512 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686771 12.684500 0.000000 10 C 3.225039 2.970196 4.486084 10.372386 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574481 2.424895 3.605097 10.418700 1.545763 13 C 4.665268 3.410804 4.381640 11.814022 1.533405 14 C 3.019231 5.375893 7.007241 10.087752 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648323 12.914404 2.574927 17 C 5.491361 3.696593 4.702696 12.206111 2.546351 18 C 1.376179 5.981971 7.749321 6.861572 4.432242 19 C 6.845837 5.213175 5.191368 14.210636 3.864400 20 C 6.826388 4.720848 5.237977 13.559322 3.841439 21 C 6.047888 2.196903 1.322915 12.271429 3.592775 22 C 2.313636 6.461962 7.933931 7.770536 4.805823 23 C 7.388277 5.367058 5.445440 14.481180 4.329588 24 C 2.452006 6.698587 8.599559 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729534 4.116152 26 C 3.740932 7.871602 9.663112 4.830547 6.827418 27 C 2.827276 6.511893 8.592460 4.832112 5.603602 28 C 4.874851 8.731723 10.591247 3.508915 7.926343 29 C 4.211900 7.523585 9.620499 3.510231 6.895673 30 C 5.068025 8.580276 10.575994 2.591131 7.960835 31 C 6.462643 9.712697 11.714584 1.162478 9.278413 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957503 2.728609 4.163989 9.442319 2.158854 34 H 4.052681 3.300425 3.916868 11.098529 2.193348 35 H 2.786647 5.283347 7.156330 9.301383 2.825796 36 H 4.056751 5.498581 6.956654 11.050966 2.763860 37 H 3.253742 6.380986 7.967314 10.131017 3.498647 38 H 3.779307 1.924603 4.053504 9.705121 1.932045 39 H 5.262972 3.549462 4.946787 11.503289 2.706995 40 H 7.578351 6.047560 5.742872 15.050573 4.727331 41 H 7.568411 5.299460 5.827958 13.969147 4.711577 42 H 6.398509 3.226009 2.151713 12.878600 4.001156 43 H 3.357428 7.319022 8.674762 7.741888 5.824663 44 H 7.098063 2.102355 2.148974 11.892236 4.950476 45 H 4.104278 8.276900 9.910873 5.632042 7.117916 46 H 2.445614 5.775932 7.936452 5.652445 4.823322 47 H 5.841742 9.677752 11.461597 3.490392 8.904969 48 H 4.841546 7.667776 9.824721 3.492912 7.224357 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802543 2.440860 4.679554 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562484 7.038332 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165912 6.696821 8.332077 6.600552 4.727165 27 C 5.215392 5.817187 7.052319 5.366784 4.118165 28 C 7.356753 7.825355 9.435243 7.674170 5.974061 29 C 6.577243 7.084434 8.321746 6.637870 5.503195 30 C 7.538503 7.999559 9.435851 7.695204 6.303438 31 C 8.912710 9.321917 10.734788 9.000636 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117165 35 H 2.163891 4.179223 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407961 2.730382 3.777448 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912441 6.384240 5.611312 43 H 4.945783 5.447445 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352765 6.869996 8.599356 6.909074 4.857621 46 H 4.561170 5.220471 6.206694 4.603992 3.709172 47 H 8.296813 8.726566 10.419216 8.650224 6.871336 48 H 7.040634 7.519299 8.571945 6.966093 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287342 6.818523 4.491427 4.968090 22 C 6.653074 7.288291 1.372841 8.005441 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159365 25 C 4.869840 4.320262 7.246761 5.536081 5.045460 26 C 9.122219 9.148243 2.509674 10.487173 10.513429 27 C 8.110634 7.571605 2.480084 9.410843 8.942277 28 C 10.317353 10.141871 3.778319 11.674592 11.519792 29 C 9.431075 8.739442 3.759510 10.714046 10.099485 30 C 10.461342 9.964242 4.270470 11.783216 11.337532 31 C 11.806487 11.181520 5.699102 13.113758 12.544873 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891706 4.126896 4.774073 4.169122 5.121120 35 H 4.555611 3.838196 4.085088 5.574616 4.989630 36 H 3.359772 2.996228 5.340807 4.140541 3.838753 37 H 4.536608 4.625540 4.294870 5.497351 5.570175 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779961 7.091253 4.347838 5.340095 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869190 7.952463 6.317574 5.499399 45 H 9.245055 9.539795 2.743335 10.612910 10.879473 46 H 7.347836 6.611923 2.666417 8.602716 7.970681 47 H 11.248749 11.171932 4.654449 12.614972 12.548758 48 H 9.771308 8.822291 4.627364 10.999158 10.148662 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035114 8.843289 0.000000 24 C 7.812708 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589200 7.940980 0.000000 26 C 8.862157 3.026626 11.096592 1.402549 9.064208 27 C 7.970160 3.773516 9.753588 1.402124 7.743757 28 C 9.899360 4.409307 12.200117 2.423994 9.888181 29 C 9.106567 4.955318 10.987189 2.424555 8.688521 30 C 10.014655 5.216015 12.155828 2.801069 9.721274 31 C 11.241109 6.621020 13.425775 4.229720 10.797824 32 H 4.930326 4.212155 4.836410 5.685531 6.023366 33 H 3.204256 3.815501 6.126467 4.642661 3.869750 34 H 2.645209 4.589950 5.111003 6.037909 4.133856 35 H 6.389546 4.861601 5.729218 4.885456 6.511151 36 H 6.128666 5.779456 4.317202 6.388269 6.558665 37 H 6.990753 4.636519 5.931933 5.352024 7.578438 38 H 3.677786 5.656146 5.121140 5.612096 3.142319 39 H 4.678444 7.270166 3.372959 7.412482 4.269617 40 H 4.999995 8.506776 2.161903 9.977058 6.282068 41 H 5.756063 9.426844 2.144175 9.832054 5.514589 42 H 1.081217 6.932734 5.129932 8.201098 3.147972 43 H 7.601877 1.080651 9.814572 2.947164 8.461409 44 H 3.133818 8.477078 6.176578 8.506064 1.081399 45 H 9.018613 2.730280 11.340673 2.164135 9.447500 46 H 7.359668 4.036572 8.847534 2.145799 7.026503 47 H 10.755776 5.070229 13.190919 3.407444 10.804902 48 H 9.430062 5.897184 11.140162 3.408207 8.785118 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722998 4.950947 6.823969 6.188621 7.029300 34 H 7.064727 6.497750 8.284424 7.805204 8.616525 35 H 6.221843 4.672683 7.160932 5.858536 7.009843 36 H 7.681640 6.353281 8.739094 7.592303 8.704874 37 H 6.510047 5.542137 7.606022 6.792173 7.733732 38 H 6.935848 5.266441 7.790162 6.342387 7.536040 39 H 8.799236 7.013710 9.684903 8.089061 9.373508 40 H 11.144194 10.235110 12.380564 11.565738 12.578981 41 H 11.211405 9.484431 12.144835 10.563661 11.854743 42 H 9.182174 8.519722 10.299925 9.712191 10.545951 43 H 2.919665 4.319344 4.254877 5.319398 5.297114 44 H 9.628470 8.158805 10.340789 8.982144 10.048051 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346532 3.260659 0.000000 34 H 9.978135 2.602798 1.779958 0.000000 35 H 8.251246 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712833 4.525491 1.776459 37 H 9.042156 2.476300 4.854053 4.871674 1.774444 38 H 8.703364 4.031756 2.589336 3.459933 3.477963 39 H 10.522048 4.307731 4.524261 4.585402 3.528864 40 H 13.936270 4.492660 6.144198 4.648945 6.446972 41 H 12.999040 5.794672 6.597301 6.122059 5.549826 42 H 11.818770 4.889798 3.589301 2.545015 6.822229 43 H 6.631450 5.145561 4.654403 5.370173 5.918744 44 H 11.027689 6.955230 4.763435 5.186011 7.107041 45 H 4.580329 6.837412 5.915420 7.075673 6.690371 46 H 4.597039 5.568318 4.474292 5.998592 3.809740 47 H 2.673509 8.950708 7.707138 9.120094 8.182309 48 H 2.674384 8.044793 6.687076 8.335573 6.072940 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812850 0.000000 39 H 3.147058 4.691985 2.415592 0.000000 40 H 4.946925 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770415 2.500501 4.298466 42 H 6.392522 7.163949 4.507654 5.346118 4.635674 43 H 6.816070 5.598817 6.649556 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653247 7.098188 45 H 7.995430 6.727327 7.455615 9.302925 11.180919 46 H 5.518177 4.924201 4.365684 5.997824 9.479397 47 H 9.726726 8.522559 8.817003 10.741564 13.283003 48 H 7.835610 7.201634 6.436609 8.065915 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217530 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778470 4.165007 9.283893 0.000000 45 H 11.649232 9.215939 2.257413 10.094343 0.000000 46 H 8.466169 7.973095 4.789492 7.416531 4.295727 47 H 13.195581 11.109057 4.704661 11.264552 2.453956 48 H 10.508260 10.124969 6.341300 8.959998 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476710920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2225 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3231 510. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000552 -0.000002512 -0.000001702 2 9 0.000000357 -0.000001871 -0.000000300 3 9 -0.000000254 0.000001113 0.000000305 4 8 -0.000000288 0.000001205 0.000000531 5 7 0.000000115 -0.000000770 0.000002479 6 7 0.000000048 -0.000000226 -0.000001149 7 7 -0.000000290 0.000000286 0.000003124 8 7 -0.000000012 -0.000000878 0.000004335 9 7 -0.000000402 0.000001924 -0.000000577 10 6 -0.000000029 0.000000032 0.000000192 11 6 0.000000123 -0.000000293 -0.000001306 12 6 0.000000154 -0.000001091 0.000001110 13 6 -0.000000043 0.000000338 0.000000212 14 6 -0.000000087 0.000000884 -0.000002204 15 6 0.000000250 -0.000000844 -0.000001431 16 6 0.000000187 -0.000000612 -0.000000048 17 6 -0.000000323 0.000001592 0.000000482 18 6 0.000000307 -0.000000923 -0.000001339 19 6 -0.000000023 -0.000000406 -0.000000071 20 6 -0.000000361 0.000001870 0.000000521 21 6 0.000000159 -0.000001524 0.000003261 22 6 0.000000472 -0.000002260 -0.000001696 23 6 -0.000000124 0.000000863 0.000000342 24 6 0.000000083 -0.000000373 -0.000001221 25 6 -0.000000121 0.000000276 0.000004225 26 6 0.000000208 -0.000001039 -0.000001486 27 6 -0.000000163 0.000000927 -0.000000732 28 6 0.000000101 -0.000000476 -0.000001270 29 6 -0.000000324 0.000001533 -0.000000659 30 6 -0.000000168 0.000000820 -0.000000863 31 6 -0.000000056 0.000001526 -0.000000806 32 1 0.000000274 -0.000001106 -0.000001596 33 1 0.000000180 -0.000001170 0.000001157 34 1 0.000000350 -0.000002002 0.000000850 35 1 -0.000000235 0.000001636 -0.000001955 36 1 -0.000000164 0.000001240 -0.000002213 37 1 0.000000030 0.000000559 -0.000003267 38 1 -0.000000281 0.000001214 0.000001504 39 1 -0.000000482 0.000002354 0.000000670 40 1 0.000000249 -0.000001177 -0.000000193 41 1 -0.000000563 0.000002845 0.000000773 42 1 0.000000330 -0.000002413 0.000002996 43 1 0.000000650 -0.000003041 -0.000001800 44 1 -0.000000394 0.000000978 0.000005013 45 1 0.000000462 -0.000002047 -0.000001757 46 1 -0.000000255 0.000001480 -0.000000621 47 1 0.000000264 -0.000000996 -0.000001478 48 1 -0.000000465 0.000002552 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001362 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 0.000000028 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= 2.82D-11 DEPred=-1.18D-12 R=-2.38D+01 Trust test=-2.38D+01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.89132151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 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0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.061879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706898 2.571204 2 9 0 -3.564567 -1.105325 1.741167 3 9 0 -7.000134 -1.093520 -1.430091 4 8 0 -0.861770 0.275497 -1.258424 5 7 0 -2.122312 2.034144 0.721375 6 7 0 1.547177 -1.025370 0.236486 7 7 0 -1.818834 2.733231 -0.392161 8 7 0 -3.501177 3.733161 0.724264 9 7 0 8.640348 0.951388 -1.672339 10 6 0 -1.551567 -0.213997 -0.138215 11 6 0 -0.886393 -1.566801 0.263277 12 6 0 -1.423462 0.801866 1.019798 13 6 0 -3.028292 -0.454896 -0.473743 14 6 0 -0.802936 -2.518178 -0.931507 15 6 0 0.476650 -1.387758 0.874395 16 6 0 -3.962204 -0.885179 0.468905 17 6 0 -3.505771 -0.253404 -1.770219 18 6 0 2.647602 -0.971228 1.061107 19 6 0 -5.297947 -1.106807 0.179764 20 6 0 -4.837864 -0.462818 -2.111787 21 6 0 -3.127373 2.640791 1.370100 22 6 0 2.399824 -1.308845 2.368513 23 6 0 -5.713304 -0.886412 -1.124689 24 6 0 3.942196 -0.567593 0.494658 25 6 0 -2.675522 3.740232 -0.346792 26 6 0 5.121647 -0.596114 1.253095 27 6 0 4.007556 -0.140660 -0.839287 28 6 0 6.330158 -0.206238 0.701563 29 6 0 5.211358 0.250858 -1.402138 30 6 0 6.381976 0.221126 -0.632901 31 6 0 7.627033 0.623673 -1.206346 32 1 0 -1.531036 -2.011387 1.027982 33 1 0 -0.364673 1.030353 1.166977 34 1 0 -1.837369 0.404574 1.946603 35 1 0 -0.144506 -2.104941 -1.696937 36 1 0 -1.792991 -2.678364 -1.366039 37 1 0 -0.405624 -3.485374 -0.613021 38 1 0 -1.054406 1.230739 -1.320741 39 1 0 -2.797407 0.069870 -2.524661 40 1 0 -5.986398 -1.439297 0.947402 41 1 0 -5.196558 -0.303436 -3.122338 42 1 0 -3.542006 2.262147 2.294080 43 1 0 3.082638 -1.341117 3.205489 44 1 0 -2.695542 4.502747 -1.113337 45 1 0 5.102660 -0.931940 2.284646 46 1 0 3.095850 -0.119987 -1.425707 47 1 0 7.237111 -0.232908 1.296030 48 1 0 5.251804 0.581210 -2.434686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602951 4.267239 6.291517 0.000000 5 N 5.065145 3.602269 6.180958 2.932815 0.000000 6 N 2.560107 5.329201 8.708539 3.119301 4.802175 7 N 5.923233 4.725799 6.524353 2.776119 1.349364 8 N 7.145666 4.944599 6.338833 4.780477 2.188135 9 N 9.346872 12.839083 15.775456 9.535115 11.078676 10 C 3.854543 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389612 3.834600 12 C 3.662760 2.956701 6.379163 2.404757 1.447742 13 C 5.009916 2.369911 4.134969 2.417233 2.905930 14 C 3.915663 4.094624 6.378362 2.813353 5.019602 15 C 1.747746 4.142764 7.829402 3.017731 4.299701 16 C 5.223072 1.351011 3.588678 3.734102 3.459970 17 C 6.249382 3.613731 3.609994 2.744524 3.654432 18 C 2.535797 6.250721 9.964931 4.387510 5.647987 19 C 6.529320 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353275 4.133117 4.651435 21 C 5.946698 3.789751 6.065017 4.199608 1.341273 22 C 1.711199 6.000746 10.140758 5.128627 5.859894 23 C 7.488704 3.588611 1.338692 4.990521 4.983255 24 C 3.976586 7.628528 11.122763 5.182875 6.602930 25 C 7.064426 5.350644 6.575786 4.015614 2.087524 26 C 4.701110 8.714805 12.425155 6.547421 7.725019 27 C 4.970870 8.057691 11.064639 4.905019 6.688850 28 C 6.075239 9.989731 13.528781 7.469769 8.744367 29 C 6.288261 9.420004 12.285304 6.074879 7.840416 30 C 6.762083 10.311615 13.470141 7.270908 8.800228 31 C 8.186767 11.701674 14.729318 8.496100 10.037691 32 H 2.769124 2.337698 6.065941 3.302334 4.099993 33 H 3.271443 3.889748 7.435384 2.588336 2.072547 34 H 3.395930 2.303305 6.348267 3.352708 2.058611 35 H 4.378578 4.951425 6.934970 2.524529 5.185747 36 H 4.785607 3.907386 5.443361 3.099040 5.164638 37 H 3.825311 4.602799 7.062304 3.843015 5.932344 38 H 5.198601 4.597106 6.384812 0.976462 2.440516 39 H 6.457115 4.490758 4.496051 2.322138 3.853683 40 H 6.932522 2.570382 2.607622 5.836780 5.200678 41 H 8.350052 5.192312 2.596309 4.753917 5.448798 42 H 5.850972 3.412636 6.090041 4.873472 2.130944 43 H 2.446807 6.810667 11.100100 6.172384 6.682419 44 H 7.999576 6.352470 7.067394 4.610142 3.128700 45 H 4.432396 8.685980 12.661082 7.041710 7.965029 46 H 4.899612 7.440507 10.142814 3.980848 6.039822 47 H 6.775534 10.845991 14.521416 8.507384 9.647204 48 H 7.111894 9.900028 12.406608 6.233205 8.151645 6 7 8 9 10 6 N 0.000000 7 N 5.084516 0.000000 8 N 6.954668 2.253118 0.000000 9 N 7.606857 10.686829 12.684581 0.000000 10 C 3.225048 2.970197 4.486079 10.372406 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574502 2.424895 3.605098 10.418745 1.545763 13 C 4.665274 3.410806 4.381628 11.814036 1.533404 14 C 3.019223 5.375893 7.007233 10.087732 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516062 4.292826 4.648313 12.914419 2.574927 17 C 5.491364 3.696590 4.702676 12.206118 2.546351 18 C 1.376179 5.981978 7.749337 6.861573 4.432245 19 C 6.845843 5.213177 5.191355 14.210649 3.864400 20 C 6.826389 4.720845 5.237954 13.559325 3.841438 21 C 6.047911 2.196903 1.322916 12.271503 3.592770 22 C 2.313635 6.461949 7.933926 7.770540 4.805816 23 C 7.388280 5.367057 5.445419 14.481187 4.329588 24 C 2.452006 6.698608 8.599593 5.392199 5.541389 25 C 6.393931 1.322884 1.352374 11.729605 4.116152 26 C 3.740935 7.871574 9.663093 4.830548 6.827411 27 C 2.827272 6.511989 8.592570 4.832112 5.603636 28 C 4.874852 8.731712 10.591248 3.508916 7.926341 29 C 4.211897 7.523685 9.620618 3.510231 6.895705 30 C 5.068025 8.580322 10.576058 2.591131 7.960852 31 C 6.462643 9.712751 11.714658 1.162478 9.278431 32 H 3.327775 4.960951 6.080587 10.932832 2.142673 33 H 2.957529 2.728606 4.163991 9.442371 2.158854 34 H 4.052701 3.300425 3.916869 11.098572 2.193349 35 H 2.786644 5.283343 7.156318 9.301367 2.825792 36 H 4.056747 5.498587 6.956646 11.050949 2.763863 37 H 3.253723 6.380986 7.967310 10.130974 3.498647 38 H 3.779314 1.924602 4.053499 9.705149 1.932046 39 H 5.262973 3.549457 4.946767 11.503294 2.706995 40 H 7.578357 6.047562 5.742860 15.050586 4.727330 41 H 7.568411 5.299455 5.827931 13.969147 4.711576 42 H 6.398534 3.226009 2.151714 12.878677 4.001149 43 H 3.357428 7.319005 8.674756 7.741895 5.824656 44 H 7.098081 2.102356 2.148974 11.892310 4.950477 45 H 4.104284 8.276826 9.910800 5.632042 7.117895 46 H 2.445607 5.776088 7.936617 5.652445 4.823376 47 H 5.841745 9.677712 11.461564 3.490394 8.904958 48 H 4.841541 7.667922 9.824889 3.492912 7.224403 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822148 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440623 5.902385 4.274316 2.218422 19 C 4.436257 4.400037 2.450183 4.840663 5.823007 20 C 4.740657 4.802540 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604560 6.108630 5.428066 22 C 3.911239 4.570738 6.186445 4.755028 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524049 24 C 4.936318 5.562506 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211848 6.558670 6.141967 26 C 6.165916 6.696807 8.332072 6.600567 4.727167 27 C 5.215388 5.817260 7.052342 5.366743 4.118162 28 C 7.356755 7.825355 9.435241 7.674178 5.974062 29 C 6.577239 7.084506 8.321769 6.637830 5.503193 30 C 7.538502 7.999596 9.435862 7.695188 6.303438 31 C 8.912709 9.321959 10.734801 9.000618 7.713839 32 H 1.094529 2.815321 2.630517 2.150944 2.107914 33 H 2.798942 1.093116 3.463061 4.145814 2.576953 34 H 2.761207 1.090013 2.831089 4.230372 3.117172 35 H 2.163891 4.179222 3.540490 1.090952 2.740791 36 H 2.170751 4.235655 2.695547 1.093017 3.440418 37 H 2.163321 4.699204 4.010185 1.093050 2.718604 38 H 3.219250 2.407957 2.730384 3.777448 3.744233 39 H 3.755431 3.871270 2.129542 3.635113 4.939403 40 H 5.147265 5.084136 3.426236 5.618057 6.463666 41 H 5.624589 5.710975 3.426277 5.385976 7.023882 42 H 5.083039 2.871314 3.912425 6.384232 5.611319 43 H 4.945782 5.447436 7.187880 5.796369 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352774 6.869948 8.599341 6.909113 4.857628 46 H 4.561162 5.220583 6.206732 4.603920 3.709167 47 H 8.296817 8.726545 10.419207 8.650244 6.871338 48 H 7.040627 7.519397 8.571978 6.966034 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733840 4.287324 6.818541 4.491413 4.968069 22 C 6.653075 7.288286 1.372840 8.005443 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910819 7.791059 1.469612 9.261218 9.159366 25 C 4.869839 4.320252 7.246771 5.536078 5.045449 26 C 9.122218 9.148236 2.509674 10.487172 10.513423 27 C 8.110657 7.571621 2.480084 9.410861 8.942288 28 C 10.317355 10.141865 3.778319 11.674593 11.519787 29 C 9.431099 8.739457 3.759510 10.714064 10.099495 30 C 10.461355 9.964247 4.270471 11.783227 11.337535 31 C 11.806502 11.181527 5.699103 13.113770 12.544877 32 H 2.737059 3.849677 4.306280 3.965774 4.815737 33 H 4.135069 4.487944 3.618196 5.466190 5.743630 34 H 2.891709 4.126895 4.774087 4.169124 5.121120 35 H 4.555601 3.838185 4.085092 5.574606 4.989617 36 H 3.359765 2.996233 5.340807 4.140534 3.838755 37 H 4.536611 4.625543 4.294860 5.497355 5.570179 38 H 4.016868 2.900672 4.922065 5.071813 4.220005 39 H 3.351164 1.084190 6.602253 3.866676 2.148880 40 H 2.152527 3.865917 8.647427 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662443 4.779940 7.091276 4.347817 5.340070 43 H 7.571432 8.327541 2.219110 8.913144 9.580146 44 H 5.756533 4.869182 7.952472 6.317573 5.499390 45 H 9.245045 9.539781 2.743337 10.612904 10.879463 46 H 7.347870 6.611951 2.666417 8.602743 7.970700 47 H 11.248744 11.171921 4.654449 12.614969 12.548749 48 H 9.771340 8.822314 4.627364 10.999182 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035094 8.843289 0.000000 24 C 7.812742 2.537657 9.795541 0.000000 25 C 2.088219 7.656709 5.589193 7.941006 0.000000 26 C 8.862142 3.026626 11.096589 1.402549 9.064181 27 C 7.970262 3.773519 9.753601 1.402124 7.743863 28 C 9.899364 4.409307 12.200115 2.423994 9.888172 29 C 9.106675 4.955322 10.987202 2.424555 8.688634 30 C 10.014715 5.216017 12.155834 2.801070 9.721329 31 C 11.241178 6.621024 13.425781 4.229722 10.797889 32 H 4.930325 4.212155 4.836417 5.685529 6.023369 33 H 3.204259 3.815492 6.126465 4.642690 3.869749 34 H 2.645209 4.589947 5.111004 6.037932 4.133857 35 H 6.389537 4.861612 5.729205 4.885454 6.511142 36 H 6.128658 5.779460 4.317198 6.388264 6.558666 37 H 6.990750 4.636525 5.931937 5.352003 7.578436 38 H 3.677780 5.656129 5.121142 5.612103 3.142316 39 H 4.678426 7.270159 3.372959 7.412482 4.269605 40 H 4.999982 8.506780 2.161903 9.977065 6.282067 41 H 5.756040 9.426840 2.144175 9.832053 5.514574 42 H 1.081217 6.932739 5.129907 8.201136 3.147973 43 H 7.601874 1.080651 9.814571 2.947166 8.461395 44 H 3.133819 8.477065 6.176573 8.506090 1.081399 45 H 9.018549 2.730277 11.340666 2.164136 9.447421 46 H 7.359819 4.036576 8.847554 2.145799 7.026669 47 H 10.755750 5.070227 13.190913 3.407444 10.804860 48 H 9.430211 5.897188 11.140180 3.408207 8.785284 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805282 6.136963 8.072390 7.515525 8.387992 33 H 5.722982 4.951036 6.823968 6.188707 7.029345 34 H 7.064717 6.497816 8.284426 7.805271 8.616561 35 H 6.221866 4.672642 7.160946 5.858497 7.009831 36 H 7.681656 6.353248 8.739103 7.592269 8.704862 37 H 6.510064 5.542063 7.606025 6.792100 7.733696 38 H 6.935824 5.266498 7.790148 6.342444 7.536062 39 H 8.799227 7.013725 9.684895 8.089075 9.373511 40 H 11.144195 10.235128 12.380567 11.565756 12.578993 41 H 11.211397 9.484437 12.144828 10.563667 11.854743 42 H 9.182167 8.519822 10.299935 9.712296 10.546014 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628438 8.158913 10.340777 8.982262 10.048106 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346581 3.260660 0.000000 34 H 9.978176 2.602801 1.779958 0.000000 35 H 8.251232 3.058822 4.252122 4.736964 0.000000 36 H 9.983275 2.498963 4.712838 4.525492 1.776459 37 H 9.042116 2.476303 4.854056 4.871679 1.774444 38 H 8.703390 4.031756 2.589329 3.459931 3.477959 39 H 10.522053 4.307737 4.524258 4.585401 3.528854 40 H 13.936283 4.492665 6.144199 4.648947 6.446961 41 H 12.999040 5.794679 6.597297 6.122058 5.549812 42 H 11.818841 4.889796 3.589306 2.545016 6.822219 43 H 6.631456 5.145560 4.654392 5.370168 5.918756 44 H 11.027756 6.955233 4.763434 5.186012 7.107033 45 H 4.580329 6.837421 5.915362 7.075630 6.690417 46 H 4.597039 5.568308 4.474429 5.998691 3.809661 47 H 2.673509 8.950711 7.707114 9.120077 8.182336 48 H 2.674384 8.044784 6.687191 8.335662 6.072878 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978523 4.812848 0.000000 39 H 3.147070 4.691988 2.415593 0.000000 40 H 4.946915 6.145436 6.049638 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298466 42 H 6.392509 7.163946 4.507648 5.346098 4.635654 43 H 6.816074 5.598824 6.649537 8.330693 9.346445 44 H 7.242018 8.324910 3.666386 4.653237 7.098188 45 H 7.995467 6.727383 7.455565 9.302909 11.180914 46 H 5.518117 4.924085 4.365788 5.997852 9.479423 47 H 9.726747 8.522582 8.816973 10.741550 13.283001 48 H 7.835558 7.201532 6.436695 8.065939 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217503 0.000000 43 H 10.472024 7.596057 0.000000 44 H 5.778457 4.165007 9.283877 0.000000 45 H 11.649222 9.215884 2.257402 10.094259 0.000000 46 H 8.466182 7.973237 4.789500 7.416702 4.295727 47 H 13.195570 11.109040 4.704658 11.264505 2.453954 48 H 10.508270 10.125111 6.341309 8.960175 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471603363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2340 2253. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 5 cycles NFock= 5 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 0.000000494 -0.000002489 -0.000001798 2 9 0.000000446 -0.000001837 -0.000000406 3 9 -0.000000054 0.000001132 0.000000400 4 8 -0.000000080 0.000001099 0.000000432 5 7 -0.000000126 -0.000000923 0.000002278 6 7 0.000000265 -0.000000081 -0.000001425 7 7 0.000000389 0.000000375 0.000003057 8 7 0.000000014 -0.000000720 0.000004699 9 7 -0.000000136 0.000002035 -0.000000662 10 6 0.000000085 0.000000150 0.000000026 11 6 0.000000004 -0.000000389 -0.000001148 12 6 0.000000155 -0.000000989 0.000001287 13 6 -0.000000145 0.000000325 0.000000158 14 6 -0.000000037 0.000000729 -0.000002349 15 6 0.000000092 -0.000000906 -0.000001138 16 6 -0.000000147 -0.000000720 -0.000000012 17 6 -0.000000346 0.000001548 0.000000499 18 6 -0.000000028 -0.000001031 -0.000001426 19 6 0.000000473 -0.000000377 0.000000287 20 6 -0.000000389 0.000001860 0.000000609 21 6 0.000000085 -0.000001288 0.000003301 22 6 0.000000612 -0.000002245 -0.000001493 23 6 -0.000000463 0.000000883 -0.000000057 24 6 0.000000217 -0.000000282 -0.000001148 25 6 -0.000000605 -0.000000160 0.000004351 26 6 0.000000345 -0.000001119 -0.000001293 27 6 -0.000000166 0.000001019 -0.000001040 28 6 0.000000264 -0.000000483 -0.000001145 29 6 -0.000000298 0.000001574 -0.000000676 30 6 -0.000000010 0.000000911 -0.000000992 31 6 -0.000000675 0.000001277 -0.000000573 32 1 0.000000226 -0.000000985 -0.000001625 33 1 0.000000159 -0.000001214 0.000001185 34 1 0.000000332 -0.000002000 0.000000758 35 1 -0.000000231 0.000001662 -0.000001939 36 1 -0.000000108 0.000001298 -0.000002165 37 1 -0.000000037 0.000000611 -0.000003200 38 1 -0.000000352 0.000001308 0.000001436 39 1 -0.000000451 0.000002328 0.000000724 40 1 0.000000153 -0.000001184 -0.000000253 41 1 -0.000000609 0.000002835 0.000000728 42 1 0.000000363 -0.000002377 0.000002877 43 1 0.000000652 -0.000003061 -0.000001829 44 1 -0.000000305 0.000000909 0.000004980 45 1 0.000000454 -0.000002050 -0.000001878 46 1 -0.000000243 0.000001488 -0.000000556 47 1 0.000000246 -0.000001011 -0.000001523 48 1 -0.000000489 0.000002567 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000075 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.96D-11 DEPred=-2.06D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.36424969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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1.14074 D48 -3.09112 -0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16579 0.00000 0.00000 0.00001 0.00001 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06802 0.00000 0.00000 0.00001 0.00001 -1.06801 D58 3.11316 0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06366 -0.00000 0.00000 0.00001 0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92639 0.00000 0.00000 0.00002 0.00002 1.92641 D64 -1.24224 -0.00000 0.00000 0.00002 0.00002 -1.24222 D65 -2.17899 0.00000 0.00000 0.00002 0.00002 -2.17897 D66 0.93556 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.515050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706927 2.571202 2 9 0 -3.564560 -1.105299 1.741176 3 9 0 -7.000143 -1.093520 -1.430064 4 8 0 -0.861770 0.275472 -1.258443 5 7 0 -2.122291 2.034147 0.721348 6 7 0 1.547170 -1.025372 0.236489 7 7 0 -1.818821 2.733218 -0.392199 8 7 0 -3.501134 3.733182 0.724243 9 7 0 8.640330 0.951447 -1.672314 10 6 0 -1.551565 -0.214006 -0.138226 11 6 0 -0.886399 -1.566810 0.263280 12 6 0 -1.423449 0.801867 1.019778 13 6 0 -3.028293 -0.454901 -0.473745 14 6 0 -0.802945 -2.518199 -0.931494 15 6 0 0.476644 -1.387768 0.874398 16 6 0 -3.962203 -0.885167 0.468914 17 6 0 -3.505778 -0.253425 -1.770220 18 6 0 2.647597 -0.971239 1.061109 19 6 0 -5.297948 -1.106794 0.179782 20 6 0 -4.837873 -0.462837 -2.111779 21 6 0 -3.127333 2.640814 1.370084 22 6 0 2.399823 -1.308871 2.368512 23 6 0 -5.713311 -0.886414 -1.124673 24 6 0 3.942189 -0.567592 0.494662 25 6 0 -2.675498 3.740228 -0.346828 26 6 0 5.121650 -0.596173 1.253082 27 6 0 4.007536 -0.140588 -0.839260 28 6 0 6.330159 -0.206282 0.701555 29 6 0 5.211335 0.250946 -1.402106 30 6 0 6.381963 0.221155 -0.632886 31 6 0 7.627016 0.623718 -1.206326 32 1 0 -1.531046 -2.011383 1.027988 33 1 0 -0.364658 1.030347 1.166950 34 1 0 -1.837355 0.404584 1.946587 35 1 0 -0.144505 -2.104978 -1.696923 36 1 0 -1.792999 -2.678377 -1.366032 37 1 0 -0.405648 -3.485397 -0.612994 38 1 0 -1.054407 1.230713 -1.320774 39 1 0 -2.797415 0.069835 -2.524670 40 1 0 -5.986398 -1.439271 0.947427 41 1 0 -5.196571 -0.303468 -3.122332 42 1 0 -3.541956 2.262185 2.294075 43 1 0 3.082639 -1.341148 3.205486 44 1 0 -2.695520 4.502735 -1.113382 45 1 0 5.102672 -0.932060 2.284613 46 1 0 3.095821 -0.119870 -1.425665 47 1 0 7.237120 -0.232999 1.296006 48 1 0 5.251771 0.581354 -2.434636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602967 4.267238 6.291519 0.000000 5 N 5.065165 3.602265 6.180963 2.932818 0.000000 6 N 2.560107 5.329189 8.708536 3.119296 4.802154 7 N 5.923257 4.725792 6.524353 2.776119 1.349364 8 N 7.145683 4.944601 6.338860 4.780485 2.188135 9 N 9.346870 12.839061 15.775455 9.535101 11.078623 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662779 2.956697 6.379164 2.404759 1.447742 13 C 5.009921 2.369910 4.134969 2.417234 2.905933 14 C 3.915651 4.094627 6.378365 2.813353 5.019603 15 C 1.747746 4.142756 7.829398 3.017737 4.299697 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250709 9.964927 4.387513 5.647975 19 C 6.529317 2.332935 2.342915 4.864034 4.499288 20 C 7.394561 4.108449 2.353276 4.133120 4.651444 21 C 5.946713 3.789755 6.065042 4.199616 1.341273 22 C 1.711199 6.000738 10.140755 5.128639 5.859901 23 C 7.488703 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628513 11.122760 5.182872 6.602905 25 C 7.064448 5.350638 6.575794 4.015618 2.087523 26 C 4.701110 8.714797 12.425155 6.547430 7.725025 27 C 4.970869 8.057665 11.064634 4.904994 6.688778 28 C 6.075239 9.989720 13.528781 7.469774 8.744360 29 C 6.288260 9.419977 12.285298 6.074854 7.840340 30 C 6.762081 10.311595 13.470138 7.270897 8.800184 31 C 8.186765 11.701652 14.729316 8.496087 10.037641 32 H 2.769123 2.337693 6.065931 3.302333 4.099989 33 H 3.271467 3.889743 7.435386 2.588338 2.072547 34 H 3.395945 2.303298 6.348265 3.352709 2.058610 35 H 4.378563 4.951431 6.934986 2.524535 5.185752 36 H 4.785599 3.907396 5.443365 3.099030 5.164636 37 H 3.825292 4.602794 7.062297 3.843018 5.932343 38 H 5.198625 4.597104 6.384809 0.976462 2.440521 39 H 6.457122 4.490757 4.496051 2.322140 3.853692 40 H 6.932516 2.570384 2.607620 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753919 5.448808 42 H 5.850981 3.412647 6.090076 4.873480 2.130943 43 H 2.446807 6.810660 11.100096 6.172398 6.682429 44 H 7.999598 6.352463 7.067399 4.610144 3.128698 45 H 4.432395 8.685980 12.661083 7.041730 7.965066 46 H 4.899610 7.440473 10.142805 3.980803 6.039714 47 H 6.775535 10.845985 14.521419 8.507396 9.647215 48 H 7.111892 9.899996 12.406602 6.233168 8.151542 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686780 12.684506 0.000000 10 C 3.225040 2.970195 4.486086 10.372388 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574481 2.424895 3.605097 10.418703 1.545763 13 C 4.665268 3.410803 4.381643 11.814024 1.533405 14 C 3.019231 5.375893 7.007243 10.087750 2.549316 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292821 4.648325 12.914405 2.574927 17 C 5.491362 3.696592 4.702701 12.206115 2.546351 18 C 1.376179 5.981973 7.749319 6.861572 4.432242 19 C 6.845837 5.213173 5.191372 14.210637 3.864400 20 C 6.826389 4.720847 5.237984 13.559325 3.841439 21 C 6.047887 2.196904 1.322915 12.271433 3.592777 22 C 2.313636 6.461963 7.933928 7.770537 4.805823 23 C 7.388277 5.367056 5.445445 14.481183 4.329588 24 C 2.452006 6.698590 8.599559 5.392198 5.541381 25 C 6.393913 1.322885 1.352374 11.729544 4.116152 26 C 3.740933 7.871591 9.663094 4.830547 6.827414 27 C 2.827274 6.511917 8.592482 4.832112 5.603610 28 C 4.874852 8.731714 10.591233 3.508914 7.926340 29 C 4.211898 7.523608 9.620522 3.510231 6.895679 30 C 5.068025 8.580283 10.575998 2.591131 7.960837 31 C 6.462642 9.712705 11.714589 1.162479 9.278414 32 H 3.327777 4.960946 6.080587 10.932835 2.142671 33 H 2.957502 2.728610 4.163988 9.442322 2.158854 34 H 4.052680 3.300425 3.916868 11.098531 2.193348 35 H 2.786646 5.283349 7.156334 9.301380 2.825797 36 H 4.056750 5.498579 6.956656 11.050963 2.763860 37 H 3.253743 6.380986 7.967315 10.131015 3.498647 38 H 3.779310 1.924604 4.053507 9.705127 1.932045 39 H 5.262973 3.549462 4.946793 11.503294 2.706995 40 H 7.578350 6.047558 5.742875 15.050573 4.727331 41 H 7.568412 5.299460 5.827966 13.969152 4.711577 42 H 6.398507 3.226009 2.151714 12.878601 4.001158 43 H 3.357428 7.319024 8.674760 7.741890 5.824664 44 H 7.098065 2.102355 2.148974 11.892248 4.950475 45 H 4.104280 8.276875 9.910839 5.632042 7.117909 46 H 2.445611 5.775974 7.936494 5.652445 4.823335 47 H 5.841744 9.677735 11.461571 3.490391 8.904963 48 H 4.841544 7.667812 9.824759 3.492912 7.224367 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822152 4.485576 17 C 3.566685 3.637832 1.396221 3.624634 4.913290 18 C 3.671562 4.440611 5.902382 4.274317 2.218421 19 C 4.436254 4.400037 2.450182 4.840666 5.823002 20 C 4.740655 4.802543 2.440861 4.679555 6.165780 21 C 4.893966 2.531337 3.604576 6.108638 5.428060 22 C 3.911239 4.570744 6.186447 4.755022 2.436641 23 C 5.068375 5.084474 2.796288 5.178005 6.524046 24 C 4.936318 5.562484 7.038333 5.324949 3.581464 25 C 5.633627 3.474077 4.211851 6.558674 6.141966 26 C 6.165914 6.696810 8.332074 6.600559 4.727166 27 C 5.215391 5.817201 7.052325 5.366774 4.118164 28 C 7.356754 7.825347 9.435241 7.674176 5.974062 29 C 6.577241 7.084447 8.321752 6.637861 5.503194 30 C 7.538503 7.999561 9.435852 7.695202 6.303438 31 C 8.912710 9.321920 10.734790 9.000634 7.713839 32 H 1.094529 2.815318 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576947 34 H 2.761202 1.090013 2.831088 4.230368 3.117164 35 H 2.163891 4.179223 3.540502 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730381 3.777448 3.744240 39 H 3.755429 3.871274 2.129542 3.635112 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463660 41 H 5.624587 5.710980 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912446 6.384242 5.611309 43 H 4.945783 5.447445 7.187884 5.796362 3.496764 44 H 6.481318 4.457013 5.009794 7.273819 6.979393 45 H 6.352769 6.869976 8.599350 6.909088 4.857624 46 H 4.561167 5.220497 6.206704 4.603973 3.709170 47 H 8.296815 8.726552 10.419212 8.650234 6.871338 48 H 7.040632 7.519319 8.571954 6.966079 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384533 2.782557 7.995423 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733854 4.287348 6.818520 4.491431 4.968096 22 C 6.653072 7.288291 1.372841 8.005439 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910811 7.791059 1.469612 9.261210 9.159367 25 C 4.869839 4.320263 7.246761 5.536080 5.045461 26 C 9.122215 9.148242 2.509674 10.487169 10.513428 27 C 8.110638 7.571611 2.480084 9.410846 8.942282 28 C 10.317350 10.141871 3.778320 11.674589 11.519792 29 C 9.431080 8.739448 3.759510 10.714049 10.099490 30 C 10.461342 9.964245 4.270470 11.783217 11.337535 31 C 11.806488 11.181523 5.699102 13.113759 12.544876 32 H 2.737051 3.849669 4.306281 3.965764 4.815728 33 H 4.135067 4.487948 3.618180 5.466189 5.743634 34 H 2.891705 4.126896 4.774071 4.169121 5.121120 35 H 4.555612 3.838200 4.085087 5.574618 4.989633 36 H 3.359772 2.996227 5.340807 4.140542 3.838752 37 H 4.536606 4.625540 4.294871 5.497349 5.570174 38 H 4.016865 2.900670 4.922071 5.071809 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662465 4.779968 7.091248 4.347845 5.340103 43 H 7.571430 8.327547 2.219110 8.913139 9.580149 44 H 5.756530 4.869190 7.952465 6.317572 5.499398 45 H 9.245048 9.539792 2.743336 10.612904 10.879470 46 H 7.347844 6.611933 2.666417 8.602723 7.970689 47 H 11.248744 11.171930 4.654449 12.614968 12.548757 48 H 9.771315 8.822299 4.627364 10.999164 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035119 8.843288 0.000000 24 C 7.812706 2.537657 9.795538 0.000000 25 C 2.088218 7.656720 5.589200 7.940982 0.000000 26 C 8.862139 3.026626 11.096591 1.402549 9.064194 27 C 7.970179 3.773517 9.753593 1.402124 7.743782 28 C 9.899346 4.409307 12.200116 2.423994 9.888170 29 C 9.106586 4.955320 10.987194 2.424555 8.688546 30 C 10.014657 5.216015 12.155830 2.801069 9.721281 31 C 11.241112 6.621021 13.425777 4.229720 10.797832 32 H 4.930325 4.212156 4.836408 5.685531 6.023365 33 H 3.204255 3.815500 6.126467 4.642661 3.869750 34 H 2.645208 4.589948 5.111003 6.037908 4.133855 35 H 6.389549 4.861599 5.729220 4.885455 6.511153 36 H 6.128668 5.779456 4.317202 6.388268 6.558664 37 H 6.990754 4.636519 5.931931 5.352026 7.578438 38 H 3.677788 5.656149 5.121139 5.612101 3.142320 39 H 4.678449 7.270168 3.372959 7.412485 4.269619 40 H 4.999998 8.506773 2.161903 9.977057 6.282067 41 H 5.756070 9.426845 2.144175 9.832057 5.514590 42 H 1.081217 6.932728 5.129940 8.201094 3.147972 43 H 7.601874 1.080651 9.814570 2.947165 8.461411 44 H 3.133818 8.477079 6.176577 8.506069 1.081398 45 H 9.018580 2.730278 11.340670 2.164135 9.447470 46 H 7.359704 4.036573 8.847541 2.145799 7.026548 47 H 10.755751 5.070229 13.190917 3.407444 10.804880 48 H 9.430094 5.897185 11.140169 3.408207 8.785160 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136968 8.072390 7.515530 8.387994 33 H 5.722985 4.950964 6.823959 6.188635 7.029303 34 H 7.064716 6.497761 8.284416 7.805215 8.616526 35 H 6.221849 4.672671 7.160936 5.858525 7.009840 36 H 7.681647 6.353272 8.739099 7.592294 8.704872 37 H 6.510060 5.542124 7.606032 6.792161 7.733731 38 H 6.935843 5.266458 7.790159 6.342403 7.536046 39 H 8.799236 7.013718 9.684904 8.089068 9.373512 40 H 11.144190 10.235113 12.380561 11.565741 12.578981 41 H 11.211405 9.484436 12.144837 10.563667 11.854747 42 H 9.182154 8.519738 10.299908 9.712206 10.545951 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628456 8.158832 10.340779 8.982173 10.048060 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346535 3.260658 0.000000 34 H 9.978136 2.602796 1.779958 0.000000 35 H 8.251243 3.058822 4.252117 4.736962 0.000000 36 H 9.983287 2.498966 4.712832 4.525490 1.776459 37 H 9.042155 2.476300 4.854052 4.871673 1.774445 38 H 8.703370 4.031755 2.589338 3.459934 3.477965 39 H 10.522052 4.307730 4.524262 4.585402 3.528868 40 H 13.936270 4.492657 6.144198 4.648945 6.446974 41 H 12.999044 5.794670 6.597302 6.122060 5.549829 42 H 11.818770 4.889798 3.589298 2.545014 6.822232 43 H 6.631452 5.145561 4.654403 5.370172 5.918742 44 H 11.027700 6.955228 4.763435 5.186010 7.107043 45 H 4.580329 6.837416 5.915396 7.075652 6.690383 46 H 4.597039 5.568315 4.474323 5.998613 3.809717 47 H 2.673508 8.950711 7.707122 9.120080 8.182317 48 H 2.674384 8.044791 6.687099 8.335591 6.072923 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978511 4.812851 0.000000 39 H 3.147056 4.691985 2.415591 0.000000 40 H 4.946926 6.145431 6.049635 4.949997 0.000000 41 H 4.506561 6.274901 4.770414 2.500501 4.298466 42 H 6.392526 7.163950 4.507656 5.346124 4.635680 43 H 6.816069 5.598816 6.649560 8.330702 9.346438 44 H 7.242012 8.324911 3.666387 4.653248 7.098186 45 H 7.995443 6.727351 7.455603 9.302923 11.180913 46 H 5.518158 4.924174 4.365715 5.997835 9.479404 47 H 9.726735 8.522575 8.816995 10.741563 13.282998 48 H 7.835595 7.201614 6.436632 8.065926 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217538 0.000000 43 H 10.472029 7.596048 0.000000 44 H 5.778470 4.165007 9.283896 0.000000 45 H 11.649231 9.215904 2.257409 10.094314 0.000000 46 H 8.466177 7.973126 4.789495 7.416578 4.295727 47 H 13.195581 11.109031 4.704660 11.264531 2.453956 48 H 10.508268 10.124996 6.341303 8.960043 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475272294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2132 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1471 483. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000547 -0.000002526 -0.000001753 2 9 0.000000314 -0.000001899 -0.000000190 3 9 -0.000000348 0.000001101 0.000000270 4 8 -0.000000360 0.000001203 0.000000559 5 7 0.000000180 -0.000000669 0.000002601 6 7 -0.000000023 -0.000000245 -0.000001064 7 7 -0.000000663 0.000000184 0.000003252 8 7 -0.000000153 -0.000000884 0.000004161 9 7 -0.000000550 0.000001858 -0.000000526 10 6 -0.000000100 -0.000000033 0.000000375 11 6 0.000000182 -0.000000206 -0.000001378 12 6 0.000000182 -0.000001068 0.000001027 13 6 -0.000000012 0.000000341 0.000000118 14 6 -0.000000088 0.000000943 -0.000002175 15 6 0.000000294 -0.000000874 -0.000001440 16 6 0.000000244 -0.000000557 -0.000000165 17 6 -0.000000273 0.000001608 0.000000558 18 6 0.000000422 -0.000000953 -0.000001354 19 6 -0.000000206 -0.000000420 -0.000000204 20 6 -0.000000428 0.000001853 0.000000507 21 6 0.000000368 -0.000001821 0.000003215 22 6 0.000000430 -0.000002214 -0.000001712 23 6 0.000000080 0.000000866 0.000000509 24 6 0.000000073 -0.000000393 -0.000001233 25 6 0.000000195 0.000000524 0.000004125 26 6 0.000000146 -0.000000994 -0.000001577 27 6 -0.000000186 0.000000884 -0.000000604 28 6 0.000000007 -0.000000501 -0.000001218 29 6 -0.000000377 0.000001514 -0.000000693 30 6 -0.000000273 0.000000781 -0.000000797 31 6 0.000000310 0.000001663 -0.000000958 32 1 0.000000334 -0.000001153 -0.000001587 33 1 0.000000163 -0.000001158 0.000001163 34 1 0.000000377 -0.000001992 0.000000841 35 1 -0.000000251 0.000001614 -0.000001948 36 1 -0.000000177 0.000001223 -0.000002225 37 1 0.000000051 0.000000532 -0.000003291 38 1 -0.000000246 0.000001204 0.000001528 39 1 -0.000000490 0.000002366 0.000000646 40 1 0.000000290 -0.000001177 -0.000000176 41 1 -0.000000546 0.000002851 0.000000773 42 1 0.000000295 -0.000002396 0.000003032 43 1 0.000000653 -0.000003021 -0.000001794 44 1 -0.000000444 0.000001038 0.000005005 45 1 0.000000473 -0.000002056 -0.000001712 46 1 -0.000000251 0.000001492 -0.000000656 47 1 0.000000290 -0.000000999 -0.000001465 48 1 -0.000000451 0.000002563 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000070 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= 6.82D-12 DEPred=-1.52D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.19415850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33174 0.66826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 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0.00473 D25 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 -0.00000 0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D28 -0.00822 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 -0.00000 -0.00000 -0.91714 D31 1.24913 -0.00000 -0.00000 -0.00000 -0.00000 1.24912 D32 -2.98516 -0.00000 -0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 -0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82146 0.00000 -0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 -0.00000 -0.00000 -0.00000 1.17938 D37 -2.93753 -0.00000 -0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 -0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 -0.00000 -0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 -0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 -0.00000 -0.00000 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0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 -0.00001 0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 -0.00001 0.00000 -0.00000 -1.02609 D63 1.92641 -0.00000 -0.00002 -0.00000 -0.00002 1.92640 D64 -1.24222 -0.00000 -0.00001 -0.00000 -0.00001 -1.24223 D65 -2.17897 -0.00000 -0.00002 0.00000 -0.00002 -2.17899 D66 0.93558 -0.00000 -0.00001 -0.00000 -0.00001 0.93557 D67 -0.11183 -0.00000 -0.00002 0.00000 -0.00002 -0.11185 D68 3.00272 -0.00000 -0.00001 -0.00000 -0.00001 3.00270 D69 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 -0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 0.00000 0.00750 D75 0.00381 -0.00000 -0.00000 0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 -0.00000 0.00000 -0.00000 -3.13877 D78 0.00292 -0.00000 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-0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 -0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 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=-2.813590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706905 2.571204 2 9 0 -3.564565 -1.105317 1.741169 3 9 0 -7.000136 -1.093522 -1.430085 4 8 0 -0.861770 0.275491 -1.258430 5 7 0 -2.122307 2.034145 0.721367 6 7 0 1.547174 -1.025369 0.236487 7 7 0 -1.818832 2.733227 -0.392172 8 7 0 -3.501164 3.733169 0.724261 9 7 0 8.640343 0.951403 -1.672333 10 6 0 -1.551566 -0.213999 -0.138219 11 6 0 -0.886395 -1.566803 0.263278 12 6 0 -1.423459 0.801867 1.019792 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802938 -2.518184 -0.931501 15 6 0 0.476648 -1.387759 0.874397 16 6 0 -3.962204 -0.885176 0.468906 17 6 0 -3.505773 -0.253410 -1.770220 18 6 0 2.647601 -0.971231 1.061108 19 6 0 -5.297947 -1.106805 0.179768 20 6 0 -4.837866 -0.462825 -2.111786 21 6 0 -3.127361 2.640799 1.370098 22 6 0 2.399824 -1.308852 2.368513 23 6 0 -5.713305 -0.886414 -1.124686 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675517 3.740231 -0.346801 26 6 0 5.121648 -0.596132 1.253091 27 6 0 4.007550 -0.140638 -0.839279 28 6 0 6.330159 -0.206253 0.701560 29 6 0 5.211351 0.250884 -1.402129 30 6 0 6.381973 0.221133 -0.632897 31 6 0 7.627028 0.623684 -1.206341 32 1 0 -1.531039 -2.011384 1.027984 33 1 0 -0.364670 1.030352 1.166970 34 1 0 -1.837366 0.404577 1.946598 35 1 0 -0.144504 -2.104953 -1.696930 36 1 0 -1.792992 -2.678366 -1.366037 37 1 0 -0.405633 -3.485381 -0.613010 38 1 0 -1.054407 1.230732 -1.320752 39 1 0 -2.797409 0.069860 -2.524664 40 1 0 -5.986398 -1.439291 0.947407 41 1 0 -5.196561 -0.303447 -3.122338 42 1 0 -3.541990 2.262159 2.294081 43 1 0 3.082639 -1.341126 3.205488 44 1 0 -2.695537 4.502744 -1.113349 45 1 0 5.102664 -0.931977 2.284636 46 1 0 3.095841 -0.119951 -1.425694 47 1 0 7.237114 -0.232937 1.296021 48 1 0 5.251794 0.581253 -2.434671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602955 4.267239 6.291518 0.000000 5 N 5.065151 3.602267 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802169 7 N 5.923240 4.725796 6.524353 2.776120 1.349364 8 N 7.145671 4.944600 6.338845 4.780481 2.188135 9 N 9.346872 12.839077 15.775455 9.535110 11.078663 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662766 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905931 14 C 3.915659 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964929 4.387511 5.647984 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651439 21 C 5.946702 3.789753 6.065028 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128630 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628524 11.122762 5.182873 6.602924 25 C 7.064432 5.350641 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547423 7.725022 27 C 4.970870 8.057683 11.064637 4.905010 6.688830 28 C 6.075239 9.989728 13.528781 7.469770 8.744367 29 C 6.288261 9.419996 12.285301 6.074871 7.840395 30 C 6.762082 10.311609 13.470139 7.270904 8.800217 31 C 8.186766 11.701668 14.729317 8.496096 10.037678 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395935 2.303302 6.348266 3.352709 2.058610 35 H 4.378572 4.951426 6.934975 2.524533 5.185750 36 H 4.785605 3.907388 5.443361 3.099037 5.164637 37 H 3.825305 4.602794 7.062299 3.843017 5.932344 38 H 5.198609 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322140 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850974 3.412641 6.090056 4.873476 2.130943 43 H 2.446807 6.810666 11.100099 6.172388 6.682423 44 H 7.999582 6.352467 7.067396 4.610143 3.128699 45 H 4.432395 8.685981 12.661082 7.041715 7.965041 46 H 4.899611 7.440496 10.142811 3.980833 6.039790 47 H 6.775534 10.845990 14.521417 8.507388 9.647210 48 H 7.111893 9.900018 12.406605 6.233194 8.151616 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954662 2.253119 0.000000 9 N 7.606857 10.686817 12.684561 0.000000 10 C 3.225046 2.970196 4.486082 10.372401 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574496 2.424895 3.605097 10.418734 1.545763 13 C 4.665272 3.410805 4.381635 11.814032 1.533404 14 C 3.019225 5.375894 7.007237 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648319 12.914415 2.574927 17 C 5.491363 3.696592 4.702687 12.206117 2.546351 18 C 1.376179 5.981977 7.749332 6.861573 4.432244 19 C 6.845841 5.213176 5.191362 14.210645 3.864400 20 C 6.826389 4.720846 5.237967 13.559325 3.841438 21 C 6.047904 2.196903 1.322916 12.271484 3.592773 22 C 2.313636 6.461954 7.933927 7.770539 4.805819 23 C 7.388279 5.367057 5.445431 14.481185 4.329588 24 C 2.452006 6.698604 8.599584 5.392199 5.541387 25 C 6.393926 1.322884 1.352374 11.729590 4.116152 26 C 3.740934 7.871581 9.663095 4.830547 6.827412 27 C 2.827273 6.511969 8.592545 4.832112 5.603628 28 C 4.874852 8.731715 10.591245 3.508915 7.926341 29 C 4.211897 7.523664 9.620590 3.510231 6.895697 30 C 5.068025 8.580313 10.576042 2.591131 7.960847 31 C 6.462643 9.712740 11.714639 1.162478 9.278426 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957522 2.728607 4.163989 9.442359 2.158854 34 H 4.052695 3.300425 3.916868 11.098562 2.193349 35 H 2.786643 5.283347 7.156326 9.301369 2.825795 36 H 4.056747 5.498584 6.956650 11.050952 2.763862 37 H 3.253730 6.380987 7.967312 10.130987 3.498647 38 H 3.779313 1.924604 4.053503 9.705144 1.932045 39 H 5.262973 3.549460 4.946779 11.503293 2.706995 40 H 7.578354 6.047561 5.742867 15.050582 4.727331 41 H 7.568411 5.299458 5.827947 13.969148 4.711577 42 H 6.398525 3.226009 2.151714 12.878655 4.001153 43 H 3.357428 7.319012 8.674757 7.741893 5.824659 44 H 7.098077 2.102355 2.148974 11.892295 4.950476 45 H 4.104283 8.276843 9.910812 5.632042 7.117900 46 H 2.445608 5.776055 7.936581 5.652445 4.823363 47 H 5.841745 9.677722 11.461568 3.490393 8.904960 48 H 4.841542 7.667891 9.824851 3.492912 7.224392 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165780 21 C 4.893964 2.531337 3.604567 6.108633 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936318 5.562501 7.038337 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696809 8.332073 6.600564 4.727167 27 C 5.215389 5.817244 7.052337 5.366752 4.118163 28 C 7.356755 7.825354 9.435241 7.674177 5.974062 29 C 6.577239 7.084490 8.321764 6.637839 5.503193 30 C 7.538502 7.999587 9.435859 7.695191 6.303438 31 C 8.912709 9.321949 10.734798 9.000622 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912434 6.384236 5.611315 43 H 4.945782 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352772 6.869958 8.599344 6.909105 4.857626 46 H 4.561164 5.220558 6.206723 4.603936 3.709168 47 H 8.296817 8.726549 10.419209 8.650240 6.871338 48 H 7.040628 7.519375 8.571971 6.966047 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287335 6.818535 4.491421 4.968081 22 C 6.653075 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159366 25 C 4.869839 4.320257 7.246769 5.536079 5.045455 26 C 9.122217 9.148238 2.509674 10.487172 10.513424 27 C 8.110651 7.571617 2.480084 9.410856 8.942285 28 C 10.317354 10.141867 3.778320 11.674592 11.519788 29 C 9.431093 8.739454 3.759510 10.714059 10.099493 30 C 10.461351 9.964246 4.270470 11.783224 11.337535 31 C 11.806498 11.181525 5.699103 13.113766 12.544876 32 H 2.737056 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891707 4.126895 4.774083 4.169123 5.121120 35 H 4.555605 3.838191 4.085089 5.574610 4.989623 36 H 3.359766 2.996230 5.340806 4.140534 3.838753 37 H 4.536607 4.625541 4.294864 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662453 4.779952 7.091267 4.347830 5.340084 43 H 7.571432 8.327543 2.219110 8.913143 9.580147 44 H 5.756531 4.869185 7.952470 6.317573 5.499394 45 H 9.245046 9.539784 2.743337 10.612904 10.879465 46 H 7.347862 6.611945 2.666417 8.602736 7.970696 47 H 11.248745 11.171924 4.654449 12.614969 12.548751 48 H 9.771332 8.822309 4.627364 10.999176 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035105 8.843289 0.000000 24 C 7.812732 2.537657 9.795540 0.000000 25 C 2.088218 7.656713 5.589196 7.941000 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064187 27 C 7.970238 3.773518 9.753598 1.402124 7.743840 28 C 9.899360 4.409307 12.200116 2.423994 9.888174 29 C 9.106649 4.955321 10.987199 2.424555 8.688610 30 C 10.014699 5.216017 12.155833 2.801069 9.721317 31 C 11.241160 6.621023 13.425780 4.229721 10.797875 32 H 4.930324 4.212155 4.836414 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642683 3.869750 34 H 2.645209 4.589949 5.111003 6.037927 4.133856 35 H 6.389543 4.861606 5.729210 4.885452 6.511148 36 H 6.128661 5.779459 4.317198 6.388264 6.558665 37 H 6.990751 4.636523 5.931933 5.352011 7.578437 38 H 3.677784 5.656136 5.121141 5.612104 3.142318 39 H 4.678437 7.270162 3.372959 7.412483 4.269611 40 H 4.999990 8.506778 2.161903 9.977063 6.282067 41 H 5.756054 9.426842 2.144175 9.832054 5.514581 42 H 1.081217 6.932735 5.129922 8.201123 3.147972 43 H 7.601874 1.080651 9.814572 2.947166 8.461401 44 H 3.133818 8.477070 6.176575 8.506085 1.081399 45 H 9.018559 2.730277 11.340668 2.164136 9.447437 46 H 7.359785 4.036575 8.847550 2.145799 7.026634 47 H 10.755752 5.070228 13.190915 3.407444 10.804869 48 H 9.430177 5.897187 11.140176 3.408207 8.785249 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072390 7.515527 8.387993 33 H 5.722984 4.951016 6.823967 6.188687 7.029334 34 H 7.064719 6.497801 8.284425 7.805256 8.616553 35 H 6.221858 4.672650 7.160941 5.858504 7.009832 36 H 7.681652 6.353254 8.739101 7.592275 8.704864 37 H 6.510063 5.542083 7.606028 6.792120 7.733708 38 H 6.935831 5.266487 7.790153 6.342433 7.536059 39 H 8.799229 7.013722 9.684898 8.089072 9.373511 40 H 11.144194 10.235123 12.380565 11.565751 12.578989 41 H 11.211399 9.484436 12.144831 10.563666 11.854743 42 H 9.182163 8.519797 10.299927 9.712270 10.545996 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628446 8.158890 10.340780 8.982238 10.048095 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346569 3.260658 0.000000 34 H 9.978166 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736964 0.000000 36 H 9.983277 2.498964 4.712836 4.525490 1.776459 37 H 9.042129 2.476301 4.854055 4.871676 1.774444 38 H 8.703385 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307735 4.524260 4.585401 3.528860 40 H 13.936279 4.492661 6.144199 4.648946 6.446965 41 H 12.999041 5.794676 6.597299 6.122059 5.549819 42 H 11.818821 4.889795 3.589303 2.545014 6.822225 43 H 6.631454 5.145561 4.654396 5.370171 5.918750 44 H 11.027743 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837420 5.915373 7.075638 6.690404 46 H 4.597039 5.568310 4.474398 5.998668 3.809677 47 H 2.673509 8.950711 7.707118 9.120081 8.182328 48 H 2.674384 8.044786 6.687165 8.335642 6.072891 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147065 4.691987 2.415592 0.000000 40 H 4.946916 6.145431 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346109 4.635666 43 H 6.816072 5.598822 6.649545 8.330696 9.346443 44 H 7.242016 8.324911 3.666387 4.653242 7.098187 45 H 7.995459 6.727374 7.455578 9.302913 11.180914 46 H 5.518129 4.924114 4.365766 5.997846 9.479417 47 H 9.726742 8.522581 8.816981 10.741554 13.283001 48 H 7.835568 7.201559 6.436677 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472026 7.596054 0.000000 44 H 5.778463 4.165007 9.283883 0.000000 45 H 11.649225 9.215890 2.257404 10.094277 0.000000 46 H 8.466180 7.973204 4.789498 7.416666 4.295727 47 H 13.195573 11.109038 4.704658 11.264516 2.453955 48 H 10.508269 10.125077 6.341307 8.960138 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471845492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000508 -0.000002508 -0.000001768 2 9 0.000000333 -0.000001837 -0.000000461 3 9 -0.000000237 0.000001112 0.000000331 4 8 -0.000000222 0.000001158 0.000000473 5 7 0.000000084 -0.000000917 0.000002538 6 7 0.000000198 -0.000000137 -0.000001218 7 7 -0.000000139 0.000000353 0.000002954 8 7 0.000000118 -0.000000895 0.000004303 9 7 -0.000000318 0.000001965 -0.000000605 10 6 0.000000054 0.000000067 0.000000113 11 6 0.000000106 -0.000000303 -0.000001256 12 6 0.000000160 -0.000001068 0.000001139 13 6 -0.000000114 0.000000350 0.000000149 14 6 -0.000000066 0.000000827 -0.000002254 15 6 0.000000215 -0.000000905 -0.000001267 16 6 0.000000126 -0.000000696 0.000000240 17 6 -0.000000353 0.000001587 0.000000427 18 6 0.000000128 -0.000000997 -0.000001384 19 6 0.000000149 -0.000000393 0.000000072 20 6 -0.000000363 0.000001868 0.000000535 21 6 0.000000064 -0.000001361 0.000003262 22 6 0.000000534 -0.000002235 -0.000001653 23 6 -0.000000201 0.000000891 0.000000150 24 6 0.000000114 -0.000000348 -0.000001216 25 6 -0.000000346 0.000000266 0.000004392 26 6 0.000000294 -0.000001067 -0.000001439 27 6 -0.000000140 0.000000984 -0.000000839 28 6 0.000000141 -0.000000480 -0.000001284 29 6 -0.000000279 0.000001556 -0.000000616 30 6 -0.000000135 0.000000852 -0.000000914 31 6 -0.000000305 0.000001428 -0.000000703 32 1 0.000000253 -0.000001074 -0.000001596 33 1 0.000000209 -0.000001172 0.000001168 34 1 0.000000327 -0.000002028 0.000000842 35 1 -0.000000229 0.000001654 -0.000001950 36 1 -0.000000166 0.000001258 -0.000002204 37 1 0.000000010 0.000000573 -0.000003241 38 1 -0.000000310 0.000001223 0.000001528 39 1 -0.000000458 0.000002343 0.000000690 40 1 0.000000208 -0.000001181 -0.000000203 41 1 -0.000000571 0.000002836 0.000000772 42 1 0.000000341 -0.000002416 0.000002984 43 1 0.000000649 -0.000003040 -0.000001806 44 1 -0.000000357 0.000000925 0.000005014 45 1 0.000000459 -0.000002076 -0.000001790 46 1 -0.000000251 0.000001503 -0.000000593 47 1 0.000000255 -0.000001023 -0.000001500 48 1 -0.000000478 0.000002577 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005014 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000029 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -4.00D-11 DEPred=-2.81D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.43538197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65488 0.34512 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 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 -0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 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D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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=-5.079995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706912 2.571203 2 9 0 -3.564564 -1.105313 1.741172 3 9 0 -7.000138 -1.093520 -1.430078 4 8 0 -0.861770 0.275484 -1.258434 5 7 0 -2.122301 2.034146 0.721361 6 7 0 1.547173 -1.025371 0.236488 7 7 0 -1.818827 2.733224 -0.392181 8 7 0 -3.501154 3.733173 0.724252 9 7 0 8.640339 0.951419 -1.672327 10 6 0 -1.551566 -0.214002 -0.138220 11 6 0 -0.886396 -1.566806 0.263279 12 6 0 -1.423456 0.801866 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802941 -2.518189 -0.931498 15 6 0 0.476647 -1.387763 0.874397 16 6 0 -3.962204 -0.885174 0.468909 17 6 0 -3.505774 -0.253415 -1.770220 18 6 0 2.647600 -0.971234 1.061108 19 6 0 -5.297948 -1.106801 0.179773 20 6 0 -4.837868 -0.462828 -2.111784 21 6 0 -3.127353 2.640804 1.370091 22 6 0 2.399824 -1.308857 2.368513 23 6 0 -5.713307 -0.886413 -1.124682 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675508 3.740230 -0.346811 26 6 0 5.121649 -0.596147 1.253087 27 6 0 4.007545 -0.140620 -0.839272 28 6 0 6.330159 -0.206263 0.701557 29 6 0 5.211345 0.250906 -1.402121 30 6 0 6.381969 0.221141 -0.632894 31 6 0 7.627024 0.623696 -1.206336 32 1 0 -1.531041 -2.011385 1.027986 33 1 0 -0.364666 1.030349 1.166965 34 1 0 -1.837363 0.404579 1.946595 35 1 0 -0.144505 -2.104962 -1.696928 36 1 0 -1.792995 -2.678371 -1.366034 37 1 0 -0.405638 -3.485387 -0.613005 38 1 0 -1.054406 1.230725 -1.320758 39 1 0 -2.797410 0.069852 -2.524665 40 1 0 -5.986399 -1.439284 0.947414 41 1 0 -5.196564 -0.303452 -3.122335 42 1 0 -3.541981 2.262167 2.294076 43 1 0 3.082639 -1.341131 3.205488 44 1 0 -2.695528 4.502741 -1.113361 45 1 0 5.102667 -0.932006 2.284627 46 1 0 3.095834 -0.119922 -1.425684 47 1 0 7.237117 -0.232959 1.296016 48 1 0 5.251786 0.581289 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065156 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802164 7 N 5.923245 4.725797 6.524353 2.776119 1.349364 8 N 7.145675 4.944602 6.338848 4.780482 2.188135 9 N 9.346871 12.839072 15.775455 9.535107 11.078649 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946706 3.789755 6.065030 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182872 6.602917 25 C 7.064437 5.350643 6.575792 4.015616 2.087523 26 C 4.701109 8.714802 12.425155 6.547425 7.725023 27 C 4.970870 8.057677 11.064636 4.905004 6.688811 28 C 6.075239 9.989726 13.528781 7.469771 8.744364 29 C 6.288261 9.419990 12.285300 6.074864 7.840375 30 C 6.762082 10.311605 13.470139 7.270902 8.800205 31 C 8.186766 11.701663 14.729317 8.496092 10.037665 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271454 3.889745 7.435385 2.588337 2.072547 34 H 3.395939 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951427 6.934979 2.524533 5.185750 36 H 4.785603 3.907390 5.443363 3.099035 5.164637 37 H 3.825301 4.602794 7.062299 3.843017 5.932344 38 H 5.198613 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850978 3.412643 6.090059 4.873476 2.130944 43 H 2.446807 6.810664 11.100099 6.172390 6.682424 44 H 7.999587 6.352468 7.067398 4.610144 3.128699 45 H 4.432395 8.685982 12.661083 7.041720 7.965050 46 H 4.899611 7.440489 10.142809 3.980822 6.039763 47 H 6.775534 10.845989 14.521418 8.507390 9.647212 48 H 7.111893 9.900011 12.406604 6.233184 8.151589 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954657 2.253119 0.000000 9 N 7.606857 10.686802 12.684541 0.000000 10 C 3.225044 2.970196 4.486083 10.372396 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574491 2.424895 3.605098 10.418724 1.545763 13 C 4.665271 3.410805 4.381637 11.814029 1.533405 14 C 3.019227 5.375893 7.007239 10.087742 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648321 12.914412 2.574927 17 C 5.491363 3.696592 4.702689 12.206116 2.546351 18 C 1.376179 5.981975 7.749328 6.861573 4.432243 19 C 6.845840 5.213176 5.191365 14.210643 3.864400 20 C 6.826389 4.720847 5.237970 13.559325 3.841438 21 C 6.047899 2.196903 1.322916 12.271466 3.592774 22 C 2.313636 6.461955 7.933927 7.770538 4.805819 23 C 7.388279 5.367057 5.445434 14.481184 4.329588 24 C 2.452006 6.698598 8.599575 5.392198 5.541385 25 C 6.393921 1.322884 1.352374 11.729572 4.116152 26 C 3.740934 7.871583 9.663095 4.830547 6.827413 27 C 2.827273 6.511949 8.592522 4.832112 5.603621 28 C 4.874852 8.731713 10.591241 3.508915 7.926340 29 C 4.211898 7.523643 9.620566 3.510231 6.895691 30 C 5.068025 8.580301 10.576026 2.591131 7.960844 31 C 6.462643 9.712726 11.714621 1.162478 9.278422 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442347 2.158854 34 H 4.052691 3.300425 3.916868 11.098552 2.193349 35 H 2.786644 5.283347 7.156327 9.301373 2.825795 36 H 4.056748 5.498583 6.956651 11.050957 2.763861 37 H 3.253734 6.380986 7.967313 10.130997 3.498647 38 H 3.779311 1.924603 4.053503 9.705137 1.932045 39 H 5.262973 3.549460 4.946780 11.503293 2.706995 40 H 7.578353 6.047561 5.742870 15.050580 4.727331 41 H 7.568411 5.299458 5.827949 13.969148 4.711577 42 H 6.398521 3.226009 2.151714 12.878639 4.001154 43 H 3.357428 7.319014 8.674758 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892275 4.950477 45 H 4.104282 8.276853 9.910822 5.632042 7.117902 46 H 2.445609 5.776025 7.936549 5.652445 4.823353 47 H 5.841744 9.677725 11.461569 3.490393 8.904961 48 H 4.841543 7.667862 9.824818 3.492912 7.224383 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562495 7.038336 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696810 8.332073 6.600562 4.727167 27 C 5.215389 5.817229 7.052333 5.366760 4.118163 28 C 7.356754 7.825352 9.435241 7.674176 5.974062 29 C 6.577240 7.084475 8.321760 6.637847 5.503194 30 C 7.538503 7.999579 9.435857 7.695195 6.303438 31 C 8.912710 9.321940 10.734795 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869964 8.599346 6.909099 4.857625 46 H 4.561165 5.220537 6.206716 4.603950 3.709169 47 H 8.296816 8.726550 10.419210 8.650238 6.871338 48 H 7.040630 7.519356 8.571965 6.966059 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287336 6.818530 4.491423 4.968082 22 C 6.653074 7.288289 1.372840 8.005442 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791058 1.469612 9.261214 9.159366 25 C 4.869840 4.320259 7.246765 5.536081 5.045456 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110647 7.571615 2.480084 9.410853 8.942284 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431088 8.739451 3.759510 10.714056 10.099492 30 C 10.461349 9.964245 4.270470 11.783222 11.337535 31 C 11.806495 11.181524 5.699103 13.113764 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121119 35 H 4.555607 3.838193 4.085089 5.574612 4.989626 36 H 3.359768 2.996230 5.340807 4.140537 3.838753 37 H 4.536607 4.625542 4.294867 5.497351 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779954 7.091262 4.347832 5.340087 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869187 7.952467 6.317574 5.499395 45 H 9.245047 9.539787 2.743336 10.612905 10.879467 46 H 7.347856 6.611940 2.666417 8.602732 7.970693 47 H 11.248745 11.171925 4.654449 12.614969 12.548753 48 H 9.771326 8.822305 4.627364 10.999172 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812723 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589198 7.940993 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064188 27 C 7.970218 3.773517 9.753596 1.402124 7.743818 28 C 9.899356 4.409307 12.200116 2.423994 9.888171 29 C 9.106627 4.955320 10.987197 2.424555 8.688586 30 C 10.014685 5.216016 12.155832 2.801069 9.721303 31 C 11.241144 6.621022 13.425779 4.229721 10.797858 32 H 4.930325 4.212155 4.836413 5.685530 6.023367 33 H 3.204257 3.815496 6.126466 4.642676 3.869750 34 H 2.645209 4.589949 5.111002 6.037921 4.133856 35 H 6.389544 4.861605 5.729213 4.885454 6.511149 36 H 6.128663 5.779458 4.317200 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352016 7.578437 38 H 3.677784 5.656138 5.121141 5.612101 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999992 8.506777 2.161903 9.977061 6.282068 41 H 5.756055 9.426843 2.144175 9.832055 5.514583 42 H 1.081217 6.932734 5.129924 8.201115 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461402 44 H 3.133818 8.477071 6.176577 8.506077 1.081398 45 H 9.018568 2.730278 11.340668 2.164135 9.447448 46 H 7.359756 4.036574 8.847546 2.145799 7.026602 47 H 10.755753 5.070228 13.190916 3.407444 10.804871 48 H 9.430148 5.897186 11.140173 3.408207 8.785215 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722985 4.950998 6.823965 6.188670 7.029324 34 H 7.064719 6.497788 8.284423 7.805242 8.616544 35 H 6.221856 4.672658 7.160940 5.858512 7.009835 36 H 7.681650 6.353261 8.739101 7.592282 8.704867 37 H 6.510062 5.542098 7.606029 6.792135 7.733716 38 H 6.935834 5.266475 7.790153 6.342421 7.536053 39 H 8.799231 7.013720 9.684899 8.089070 9.373511 40 H 11.144193 10.235120 12.380564 11.565748 12.578987 41 H 11.211401 9.484436 12.144832 10.563666 11.854744 42 H 9.182162 8.519777 10.299923 9.712249 10.545982 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628447 8.158867 10.340777 8.982212 10.048080 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346558 3.260658 0.000000 34 H 9.978157 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498965 4.712835 4.525490 1.776459 37 H 9.042138 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589334 3.459932 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528862 40 H 13.936277 4.492661 6.144198 4.648945 6.446967 41 H 12.999041 5.794676 6.597300 6.122058 5.549822 42 H 11.818805 4.889797 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654397 5.370171 5.918748 44 H 11.027725 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837418 5.915381 7.075644 6.690398 46 H 4.597039 5.568312 4.474372 5.998650 3.809692 47 H 2.673509 8.950711 7.707120 9.120082 8.182325 48 H 2.674384 8.044788 6.687143 8.335625 6.072903 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392517 7.163948 4.507652 5.346111 4.635668 43 H 6.816072 5.598821 6.649548 8.330697 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995453 6.727365 7.455585 9.302915 11.180914 46 H 5.518140 4.924135 4.365747 5.997841 9.479412 47 H 9.726740 8.522578 8.816984 10.741556 13.283000 48 H 7.835578 7.201578 6.436660 8.065930 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778465 4.165007 9.283885 0.000000 45 H 11.649227 9.215898 2.257406 10.094288 0.000000 46 H 8.466178 7.973177 4.789497 7.416632 4.295727 47 H 13.195576 11.109038 4.704659 11.264519 2.453955 48 H 10.508268 10.125050 6.341306 8.960101 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473102219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2715 1524. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000002487 -0.000001736 2 9 0.000000364 -0.000001853 -0.000000375 3 9 -0.000000231 0.000001112 0.000000322 4 8 -0.000000267 0.000001204 0.000000534 5 7 0.000000049 -0.000000778 0.000002424 6 7 0.000000058 -0.000000204 -0.000001228 7 7 -0.000000151 0.000000288 0.000003163 8 7 -0.000000017 -0.000000825 0.000004421 9 7 -0.000000302 0.000001959 -0.000000616 10 6 -0.000000021 0.000000064 0.000000144 11 6 0.000000116 -0.000000324 -0.000001268 12 6 0.000000142 -0.000001049 0.000001150 13 6 -0.000000095 0.000000317 0.000000221 14 6 -0.000000082 0.000000861 -0.000002227 15 6 0.000000188 -0.000000861 -0.000001360 16 6 0.000000150 -0.000000632 -0.000000030 17 6 -0.000000300 0.000001579 0.000000521 18 6 0.000000236 -0.000000941 -0.000001340 19 6 0.000000103 -0.000000396 0.000000002 20 6 -0.000000366 0.000001870 0.000000530 21 6 0.000000172 -0.000001524 0.000003280 22 6 0.000000489 -0.000002270 -0.000001630 23 6 -0.000000190 0.000000860 0.000000281 24 6 0.000000114 -0.000000349 -0.000001216 25 6 -0.000000209 0.000000166 0.000004211 26 6 0.000000304 -0.000001045 -0.000001446 27 6 -0.000000121 0.000000965 -0.000000827 28 6 0.000000170 -0.000000417 -0.000001422 29 6 -0.000000159 0.000001551 -0.000000591 30 6 -0.000000069 0.000000854 -0.000000910 31 6 -0.000000475 0.000001384 -0.000000619 32 1 0.000000266 -0.000001083 -0.000001607 33 1 0.000000172 -0.000001179 0.000001162 34 1 0.000000354 -0.000001995 0.000000821 35 1 -0.000000234 0.000001638 -0.000001953 36 1 -0.000000149 0.000001249 -0.000002205 37 1 0.000000020 0.000000567 -0.000003254 38 1 -0.000000279 0.000001223 0.000001474 39 1 -0.000000479 0.000002349 0.000000679 40 1 0.000000224 -0.000001177 -0.000000214 41 1 -0.000000575 0.000002843 0.000000758 42 1 0.000000342 -0.000002406 0.000002960 43 1 0.000000652 -0.000003048 -0.000001798 44 1 -0.000000377 0.000000976 0.000004998 45 1 0.000000453 -0.000002057 -0.000001772 46 1 -0.000000276 0.000001483 -0.000000610 47 1 0.000000219 -0.000001008 -0.000001498 48 1 -0.000000485 0.000002544 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000023 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= 4.41D-11 DEPred=-5.08D-12 R=-8.68D+00 Trust test=-8.68D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.14478677D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 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1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02610 D63 1.92640 -0.00000 0.00000 -0.00001 -0.00001 1.92639 D64 -1.24223 -0.00000 0.00000 -0.00001 -0.00001 -1.24224 D65 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.551540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706895 2.571204 2 9 0 -3.564567 -1.105327 1.741165 3 9 0 -7.000133 -1.093523 -1.430094 4 8 0 -0.861770 0.275500 -1.258423 5 7 0 -2.122314 2.034145 0.721377 6 7 0 1.547177 -1.025368 0.236485 7 7 0 -1.818837 2.733232 -0.392158 8 7 0 -3.501178 3.733163 0.724271 9 7 0 8.640350 0.951381 -1.672341 10 6 0 -1.551567 -0.213995 -0.138215 11 6 0 -0.886393 -1.566799 0.263276 12 6 0 -1.423464 0.801866 1.019799 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802935 -2.518175 -0.931507 15 6 0 0.476650 -1.387755 0.874395 16 6 0 -3.962204 -0.885180 0.468903 17 6 0 -3.505771 -0.253402 -1.770220 18 6 0 2.647602 -0.971227 1.061107 19 6 0 -5.297947 -1.106810 0.179761 20 6 0 -4.837863 -0.462818 -2.111789 21 6 0 -3.127374 2.640791 1.370105 22 6 0 2.399824 -1.308843 2.368513 23 6 0 -5.713303 -0.886414 -1.124692 24 6 0 3.942197 -0.567592 0.494657 25 6 0 -2.675525 3.740233 -0.346786 26 6 0 5.121646 -0.596108 1.253097 27 6 0 4.007558 -0.140667 -0.839290 28 6 0 6.330158 -0.206234 0.701564 29 6 0 5.211361 0.250849 -1.402142 30 6 0 6.381978 0.221122 -0.632902 31 6 0 7.627034 0.623667 -1.206348 32 1 0 -1.531036 -2.011385 1.027981 33 1 0 -0.364675 1.030354 1.166980 34 1 0 -1.837372 0.404572 1.946604 35 1 0 -0.144503 -2.104940 -1.696936 36 1 0 -1.792989 -2.678360 -1.366041 37 1 0 -0.405625 -3.485372 -0.613020 38 1 0 -1.054408 1.230742 -1.320741 39 1 0 -2.797407 0.069873 -2.524661 40 1 0 -5.986398 -1.439302 0.947398 41 1 0 -5.196557 -0.303436 -3.122340 42 1 0 -3.542006 2.262146 2.294086 43 1 0 3.082639 -1.341116 3.205489 44 1 0 -2.695545 4.502749 -1.113331 45 1 0 5.102658 -0.931927 2.284650 46 1 0 3.095853 -0.119998 -1.425711 47 1 0 7.237110 -0.232899 1.296032 48 1 0 5.251808 0.581195 -2.434691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602950 4.267239 6.291518 0.000000 5 N 5.065144 3.602269 6.180959 2.932816 0.000000 6 N 2.560107 5.329201 8.708538 3.119300 4.802176 7 N 5.923231 4.725799 6.524354 2.776119 1.349364 8 N 7.145664 4.944600 6.338839 4.780479 2.188135 9 N 9.346872 12.839084 15.775456 9.535116 11.078682 10 C 3.854543 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361549 2.389612 3.834599 12 C 3.662759 2.956701 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417233 2.905931 14 C 3.915663 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142763 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249382 3.613731 3.609994 2.744524 3.654433 18 C 2.535797 6.250721 9.964930 4.387510 5.647988 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133118 4.651437 21 C 5.946695 3.789753 6.065022 4.199610 1.341273 22 C 1.711199 6.000746 10.140758 5.128626 5.859894 23 C 7.488704 3.588611 1.338692 4.990521 4.983256 24 C 3.976587 7.628528 11.122763 5.182875 6.602933 25 C 7.064424 5.350644 6.575788 4.015615 2.087523 26 C 4.701110 8.714805 12.425155 6.547420 7.725019 27 C 4.970871 8.057692 11.064640 4.905021 6.688858 28 C 6.075239 9.989731 13.528781 7.469769 8.744368 29 C 6.288261 9.420005 12.285304 6.074881 7.840425 30 C 6.762083 10.311616 13.470141 7.270909 8.800233 31 C 8.186767 11.701675 14.729318 8.496101 10.037697 32 H 2.769124 2.337696 6.065940 3.302334 4.099991 33 H 3.271441 3.889747 7.435385 2.588337 2.072547 34 H 3.395929 2.303303 6.348266 3.352709 2.058610 35 H 4.378577 4.951424 6.934971 2.524532 5.185749 36 H 4.785607 3.907384 5.443359 3.099039 5.164637 37 H 3.825312 4.602794 7.062300 3.843017 5.932344 38 H 5.198601 4.597106 6.384811 0.976462 2.440518 39 H 6.457115 4.490757 4.496051 2.322139 3.853684 40 H 6.932522 2.570383 2.607622 5.836780 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448800 42 H 5.850970 3.412639 6.090048 4.873473 2.130944 43 H 2.446807 6.810667 11.100100 6.172384 6.682419 44 H 7.999573 6.352469 7.067396 4.610143 3.128699 45 H 4.432396 8.685979 12.661081 7.041708 7.965025 46 H 4.899612 7.440509 10.142815 3.980852 6.039833 47 H 6.775534 10.845990 14.521416 8.507383 9.647203 48 H 7.111894 9.900030 12.406609 6.233209 8.151656 6 7 8 9 10 6 N 0.000000 7 N 5.084517 0.000000 8 N 6.954670 2.253119 0.000000 9 N 7.606856 10.686836 12.684587 0.000000 10 C 3.225049 2.970197 4.486081 10.372407 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574503 2.424895 3.605097 10.418749 1.545763 13 C 4.665274 3.410806 4.381631 11.814036 1.533404 14 C 3.019222 5.375894 7.007235 10.087730 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292826 4.648317 12.914420 2.574927 17 C 5.491364 3.696591 4.702681 12.206119 2.546351 18 C 1.376179 5.981979 7.749338 6.861573 4.432245 19 C 6.845843 5.213177 5.191359 14.210649 3.864400 20 C 6.826389 4.720846 5.237960 13.559326 3.841438 21 C 6.047912 2.196903 1.322916 12.271508 3.592771 22 C 2.313635 6.461949 7.933925 7.770539 4.805817 23 C 7.388280 5.367058 5.445425 14.481187 4.329588 24 C 2.452006 6.698611 8.599595 5.392199 5.541390 25 C 6.393932 1.322884 1.352374 11.729613 4.116152 26 C 3.740935 7.871574 9.663091 4.830547 6.827411 27 C 2.827272 6.511998 8.592578 4.832112 5.603638 28 C 4.874853 8.731713 10.591247 3.508915 7.926341 29 C 4.211897 7.523694 9.620627 3.510231 6.895708 30 C 5.068025 8.580328 10.576063 2.591131 7.960853 31 C 6.462642 9.712757 11.714664 1.162478 9.278432 32 H 3.327775 4.960949 6.080586 10.932832 2.142672 33 H 2.957531 2.728606 4.163990 9.442376 2.158854 34 H 4.052703 3.300425 3.916868 11.098577 2.193349 35 H 2.786642 5.283346 7.156322 9.301363 2.825793 36 H 4.056745 5.498586 6.956647 11.050946 2.763863 37 H 3.253724 6.380987 7.967311 10.130973 3.498647 38 H 3.779315 1.924603 4.053501 9.705153 1.932045 39 H 5.262973 3.549458 4.946772 11.503294 2.706995 40 H 7.578356 6.047562 5.742865 15.050587 4.727331 41 H 7.568411 5.299456 5.827938 13.969147 4.711576 42 H 6.398534 3.226009 2.151714 12.878681 4.001151 43 H 3.357428 7.319006 8.674755 7.741894 5.824657 44 H 7.098082 2.102355 2.148974 11.892318 4.950477 45 H 4.104285 8.276822 9.910793 5.632042 7.117894 46 H 2.445606 5.776100 7.936629 5.652445 4.823380 47 H 5.841745 9.677712 11.461561 3.490393 8.904958 48 H 4.841541 7.667935 9.824902 3.492912 7.224406 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440625 5.902385 4.274315 2.218422 19 C 4.436256 4.400037 2.450182 4.840661 5.823007 20 C 4.740657 4.802540 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604563 6.108631 5.428066 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524049 24 C 4.936318 5.562509 7.038339 5.324941 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165916 6.696807 8.332072 6.600568 4.727168 27 C 5.215388 5.817266 7.052344 5.366740 4.118162 28 C 7.356755 7.825356 9.435241 7.674178 5.974063 29 C 6.577238 7.084512 8.321771 6.637827 5.503193 30 C 7.538502 7.999600 9.435863 7.695186 6.303438 31 C 8.912709 9.321963 10.734802 9.000616 7.713839 32 H 1.094529 2.815319 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576953 34 H 2.761206 1.090013 2.831089 4.230370 3.117172 35 H 2.163891 4.179224 3.540491 1.090952 2.740789 36 H 2.170751 4.235654 2.695545 1.093017 3.440418 37 H 2.163321 4.699203 4.010183 1.093050 2.718604 38 H 3.219251 2.407959 2.730384 3.777449 3.744234 39 H 3.755431 3.871270 2.129542 3.635114 4.939403 40 H 5.147264 5.084136 3.426236 5.618055 6.463665 41 H 5.624589 5.710976 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912429 6.384233 5.611318 43 H 4.945782 5.447437 7.187880 5.796368 3.496763 44 H 6.481319 4.457014 5.009794 7.273818 6.979393 45 H 6.352775 6.869946 8.599340 6.909115 4.857628 46 H 4.561162 5.220592 6.206734 4.603915 3.709167 47 H 8.296817 8.726545 10.419207 8.650245 6.871339 48 H 7.040626 7.519405 8.571980 6.966030 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733843 4.287328 6.818541 4.491417 4.968074 22 C 6.653075 7.288286 1.372840 8.005443 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910820 7.791059 1.469612 9.261218 9.159366 25 C 4.869839 4.320254 7.246772 5.536079 5.045451 26 C 9.122218 9.148236 2.509675 10.487172 10.513422 27 C 8.110658 7.571622 2.480084 9.410862 8.942288 28 C 10.317355 10.141865 3.778320 11.674593 11.519787 29 C 9.431100 8.739458 3.759510 10.714065 10.099496 30 C 10.461356 9.964248 4.270471 11.783228 11.337535 31 C 11.806503 11.181527 5.699103 13.113770 12.544877 32 H 2.737057 3.849676 4.306280 3.965772 4.815737 33 H 4.135068 4.487945 3.618197 5.466190 5.743631 34 H 2.891708 4.126895 4.774088 4.169123 5.121120 35 H 4.555601 3.838187 4.085090 5.574606 4.989619 36 H 3.359763 2.996231 5.340806 4.140531 3.838753 37 H 4.536607 4.625543 4.294861 5.497351 5.570177 38 H 4.016868 2.900672 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647427 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662448 4.779945 7.091275 4.347823 5.340076 43 H 7.571432 8.327541 2.219110 8.913144 9.580146 44 H 5.756533 4.869184 7.952473 6.317574 5.499391 45 H 9.245044 9.539780 2.743337 10.612903 10.879462 46 H 7.347872 6.611953 2.666417 8.602744 7.970701 47 H 11.248744 11.171921 4.654449 12.614968 12.548748 48 H 9.771342 8.822316 4.627364 10.999184 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035099 8.843289 0.000000 24 C 7.812743 2.537657 9.795541 0.000000 25 C 2.088218 7.656709 5.589195 7.941009 0.000000 26 C 8.862141 3.026625 11.096589 1.402549 9.064180 27 C 7.970269 3.773519 9.753602 1.402124 7.743872 28 C 9.899364 4.409307 12.200115 2.423994 9.888173 29 C 9.106683 4.955322 10.987203 2.424555 8.688644 30 C 10.014719 5.216017 12.155834 2.801070 9.721335 31 C 11.241182 6.621023 13.425781 4.229721 10.797896 32 H 4.930323 4.212155 4.836416 5.685530 6.023367 33 H 3.204258 3.815492 6.126465 4.642693 3.869749 34 H 2.645209 4.589948 5.111003 6.037935 4.133856 35 H 6.389540 4.861609 5.729206 4.885451 6.511146 36 H 6.128659 5.779460 4.317196 6.388263 6.558666 37 H 6.990750 4.636525 5.931934 5.352004 7.578436 38 H 3.677782 5.656130 5.121141 5.612106 3.142317 39 H 4.678430 7.270160 3.372959 7.412482 4.269607 40 H 4.999986 8.506780 2.161903 9.977066 6.282068 41 H 5.756046 9.426841 2.144175 9.832053 5.514577 42 H 1.081217 6.932737 5.129913 8.201137 3.147973 43 H 7.601873 1.080651 9.814572 2.947166 8.461396 44 H 3.133819 8.477065 6.176575 8.506092 1.081399 45 H 9.018544 2.730277 11.340666 2.164136 9.447416 46 H 7.359830 4.036576 8.847555 2.145799 7.026683 47 H 10.755748 5.070228 13.190913 3.407444 10.804858 48 H 9.430223 5.897188 11.140181 3.408207 8.785299 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136963 8.072391 7.515525 8.387992 33 H 5.722982 4.951044 6.823969 6.188715 7.029350 34 H 7.064718 6.497822 8.284428 7.805277 8.616566 35 H 6.221864 4.672637 7.160944 5.858492 7.009828 36 H 7.681656 6.353244 8.739103 7.592265 8.704859 37 H 6.510067 5.542061 7.606028 6.792098 7.733696 38 H 6.935825 5.266503 7.790149 6.342450 7.536065 39 H 8.799226 7.013726 9.684895 8.089076 9.373512 40 H 11.144195 10.235129 12.380567 11.565757 12.578993 41 H 11.211397 9.484438 12.144828 10.563667 11.854743 42 H 9.182164 8.519828 10.299934 9.712303 10.546017 43 H 2.919662 4.319351 4.254877 5.319405 5.297119 44 H 9.628438 8.158923 10.340778 8.982273 10.048113 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346586 3.260658 0.000000 34 H 9.978180 2.602798 1.779958 0.000000 35 H 8.251228 3.058822 4.252123 4.736964 0.000000 36 H 9.983272 2.498963 4.712837 4.525490 1.776459 37 H 9.042116 2.476302 4.854056 4.871677 1.774444 38 H 8.703393 4.031756 2.589332 3.459932 3.477962 39 H 10.522053 4.307737 4.524259 4.585401 3.528857 40 H 13.936283 4.492663 6.144199 4.648947 6.446961 41 H 12.999040 5.794679 6.597298 6.122058 5.549815 42 H 11.818845 4.889794 3.589305 2.545015 6.822222 43 H 6.631456 5.145561 4.654392 5.370170 5.918753 44 H 11.027764 6.955232 4.763434 5.186011 7.107036 45 H 4.580328 6.837422 5.915358 7.075628 6.690417 46 H 4.597038 5.568308 4.474440 5.998698 3.809654 47 H 2.673509 8.950712 7.707114 9.120078 8.182335 48 H 2.674384 8.044783 6.687201 8.335670 6.072872 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978521 4.812849 0.000000 39 H 3.147069 4.691989 2.415592 0.000000 40 H 4.946913 6.145432 6.049638 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392511 7.163945 4.507650 5.346102 4.635660 43 H 6.816074 5.598824 6.649538 8.330693 9.346445 44 H 7.242017 8.324910 3.666386 4.653238 7.098189 45 H 7.995469 6.727389 7.455564 9.302908 11.180914 46 H 5.518111 4.924079 4.365796 5.997854 9.479424 47 H 9.726747 8.522586 8.816973 10.741550 13.283001 48 H 7.835552 7.201528 6.436703 8.065941 11.908745 41 42 43 44 45 41 H 0.000000 42 H 6.217509 0.000000 43 H 10.472024 7.596056 0.000000 44 H 5.778459 4.165007 9.283877 0.000000 45 H 11.649222 9.215878 2.257401 10.094253 0.000000 46 H 8.466183 7.973247 4.789501 7.416716 4.295727 47 H 13.195570 11.109037 4.704658 11.264504 2.453954 48 H 10.508271 10.125121 6.341309 8.960190 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470116747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3375 2495. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000513 -0.000002512 -0.000001780 2 9 0.000000415 -0.000001852 -0.000000337 3 9 -0.000000117 0.000001128 0.000000372 4 8 -0.000000170 0.000001123 0.000000468 5 7 -0.000000008 -0.000000912 0.000002413 6 7 0.000000230 -0.000000116 -0.000001310 7 7 0.000000088 0.000000337 0.000003002 8 7 0.000000044 -0.000000822 0.000004484 9 7 -0.000000246 0.000001995 -0.000000626 10 6 0.000000062 0.000000093 0.000000103 11 6 0.000000057 -0.000000322 -0.000001224 12 6 0.000000165 -0.000001043 0.000001185 13 6 -0.000000072 0.000000350 0.000000157 14 6 -0.000000052 0.000000790 -0.000002290 15 6 0.000000148 -0.000000905 -0.000001214 16 6 -0.000000062 -0.000000692 0.000000004 17 6 -0.000000359 0.000001568 0.000000460 18 6 0.000000097 -0.000001007 -0.000001407 19 6 0.000000250 -0.000000381 0.000000109 20 6 -0.000000414 0.000001848 0.000000598 21 6 0.000000085 -0.000001328 0.000003283 22 6 0.000000566 -0.000002229 -0.000001586 23 6 -0.000000297 0.000000881 0.000000097 24 6 0.000000155 -0.000000324 -0.000001180 25 6 -0.000000435 0.000000088 0.000004375 26 6 0.000000265 -0.000001099 -0.000001377 27 6 -0.000000187 0.000000980 -0.000000885 28 6 0.000000189 -0.000000506 -0.000001152 29 6 -0.000000354 0.000001569 -0.000000685 30 6 -0.000000068 0.000000880 -0.000000943 31 6 -0.000000363 0.000001394 -0.000000694 32 1 0.000000245 -0.000001041 -0.000001607 33 1 0.000000177 -0.000001190 0.000001176 34 1 0.000000333 -0.000002009 0.000000804 35 1 -0.000000233 0.000001652 -0.000001941 36 1 -0.000000137 0.000001274 -0.000002186 37 1 -0.000000010 0.000000588 -0.000003225 38 1 -0.000000325 0.000001280 0.000001483 39 1 -0.000000454 0.000002336 0.000000702 40 1 0.000000197 -0.000001177 -0.000000231 41 1 -0.000000582 0.000002837 0.000000751 42 1 0.000000352 -0.000002397 0.000002935 43 1 0.000000645 -0.000003047 -0.000001820 44 1 -0.000000337 0.000000923 0.000004993 45 1 0.000000460 -0.000002064 -0.000001833 46 1 -0.000000245 0.000001499 -0.000000578 47 1 0.000000265 -0.000001019 -0.000001505 48 1 -0.000000480 0.000002581 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000039 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.46D-11 DEPred=-4.55D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.06903526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00001 -0.00001 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10357 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98875 -0.00000 0.00000 0.00001 0.00001 -0.98874 D11 1.09639 -0.00000 0.00000 0.00001 0.00001 1.09640 D12 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D13 2.10485 0.00000 0.00000 0.00002 0.00002 2.10487 D14 -2.09320 0.00000 0.00000 0.00002 0.00002 -2.09318 D15 -0.03240 0.00000 0.00000 0.00002 0.00002 -0.03238 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00603 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00001 -0.00001 -3.10362 D19 0.04528 -0.00000 0.00000 -0.00001 -0.00001 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00001 0.00001 -0.91714 D31 1.24912 0.00000 0.00000 0.00001 0.00001 1.24913 D32 -2.98517 0.00000 0.00000 0.00001 0.00001 -2.98516 D33 -2.98774 0.00000 0.00000 0.00001 0.00001 -2.98773 D34 -0.82147 -0.00000 0.00000 0.00001 0.00001 -0.82146 D35 1.22743 0.00000 0.00000 0.00001 0.00001 1.22743 D36 1.17938 0.00000 0.00000 0.00001 0.00001 1.17939 D37 -2.93754 0.00000 0.00000 0.00001 0.00001 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16579 0.00000 0.00000 0.00001 0.00001 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00001 0.00001 -1.06801 D58 3.11316 -0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 -0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06366 -0.00000 0.00000 0.00001 0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92639 0.00000 0.00000 0.00003 0.00003 1.92641 D64 -1.24224 0.00000 0.00000 0.00003 0.00003 -1.24222 D65 -2.17900 0.00000 0.00000 0.00003 0.00003 -2.17897 D66 0.93556 0.00000 0.00000 0.00003 0.00003 0.93559 D67 -0.11186 0.00000 0.00000 0.00003 0.00003 -0.11183 D68 3.00270 0.00000 0.00000 0.00003 0.00003 3.00272 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04986 0.00000 0.00000 0.00006 0.00006 -3.04980 D90 0.09228 0.00000 0.00000 0.00006 0.00006 0.09234 D91 0.09597 0.00000 0.00000 0.00006 0.00006 0.09603 D92 -3.04508 0.00000 0.00000 0.00006 0.00006 -3.04502 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.687546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706933 2.571201 2 9 0 -3.564560 -1.105298 1.741178 3 9 0 -7.000145 -1.093518 -1.430060 4 8 0 -0.861770 0.275467 -1.258446 5 7 0 -2.122287 2.034147 0.721344 6 7 0 1.547168 -1.025373 0.236489 7 7 0 -1.818817 2.733215 -0.392205 8 7 0 -3.501125 3.733186 0.724238 9 7 0 8.640327 0.951458 -1.672310 10 6 0 -1.551565 -0.214008 -0.138228 11 6 0 -0.886400 -1.566812 0.263280 12 6 0 -1.423447 0.801866 1.019775 13 6 0 -3.028294 -0.454903 -0.473745 14 6 0 -0.802947 -2.518203 -0.931492 15 6 0 0.476644 -1.387771 0.874398 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505779 -0.253427 -1.770220 18 6 0 2.647596 -0.971241 1.061109 19 6 0 -5.297949 -1.106792 0.179785 20 6 0 -4.837875 -0.462838 -2.111778 21 6 0 -3.127327 2.640818 1.370081 22 6 0 2.399822 -1.308876 2.368512 23 6 0 -5.713312 -0.886412 -1.124670 24 6 0 3.942187 -0.567592 0.494663 25 6 0 -2.675491 3.740228 -0.346833 26 6 0 5.121649 -0.596180 1.253080 27 6 0 4.007532 -0.140578 -0.839256 28 6 0 6.330158 -0.206286 0.701554 29 6 0 5.211331 0.250958 -1.402102 30 6 0 6.381960 0.221161 -0.632884 31 6 0 7.627013 0.623726 -1.206323 32 1 0 -1.531047 -2.011384 1.027989 33 1 0 -0.364655 1.030344 1.166948 34 1 0 -1.837353 0.404585 1.946585 35 1 0 -0.144505 -2.104985 -1.696921 36 1 0 -1.793001 -2.678379 -1.366031 37 1 0 -0.405653 -3.485402 -0.612991 38 1 0 -1.054405 1.230708 -1.320777 39 1 0 -2.797416 0.069831 -2.524670 40 1 0 -5.986399 -1.439267 0.947430 41 1 0 -5.196574 -0.303470 -3.122330 42 1 0 -3.541949 2.262191 2.294073 43 1 0 3.082639 -1.341153 3.205486 44 1 0 -2.695512 4.502734 -1.113389 45 1 0 5.102673 -0.932074 2.284609 46 1 0 3.095817 -0.119856 -1.425660 47 1 0 7.237120 -0.233007 1.296004 48 1 0 5.251766 0.581374 -2.434629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602969 4.267239 6.291519 0.000000 5 N 5.065168 3.602266 6.180964 2.932818 0.000000 6 N 2.560107 5.329187 8.708535 3.119295 4.802150 7 N 5.923260 4.725793 6.524353 2.776119 1.349364 8 N 7.145686 4.944604 6.338865 4.780486 2.188135 9 N 9.346870 12.839057 15.775454 9.535098 11.078612 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662782 2.956697 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905934 14 C 3.915649 4.094627 6.378366 2.813353 5.019603 15 C 1.747746 4.142755 7.829398 3.017737 4.299696 16 C 5.223072 1.351011 3.588678 3.734104 3.459971 17 C 6.249389 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250707 9.964927 4.387513 5.647971 19 C 6.529317 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353275 4.133120 4.651444 21 C 5.946715 3.789758 6.065045 4.199617 1.341273 22 C 1.711199 6.000737 10.140755 5.128640 5.859901 23 C 7.488703 3.588611 1.338691 4.990523 4.983261 24 C 3.976586 7.628511 11.122760 5.182871 6.602899 25 C 7.064451 5.350641 6.575797 4.015618 2.087523 26 C 4.701109 8.714796 12.425155 6.547431 7.725023 27 C 4.970869 8.057661 11.064633 4.904989 6.688766 28 C 6.075239 9.989718 13.528781 7.469774 8.744356 29 C 6.288260 9.419973 12.285297 6.074849 7.840328 30 C 6.762081 10.311592 13.470138 7.270895 8.800175 31 C 8.186765 11.701649 14.729315 8.496084 10.037631 32 H 2.769122 2.337692 6.065930 3.302333 4.099989 33 H 3.271469 3.889742 7.435385 2.588339 2.072547 34 H 3.395948 2.303297 6.348264 3.352709 2.058610 35 H 4.378561 4.951431 6.934989 2.524536 5.185753 36 H 4.785598 3.907397 5.443366 3.099028 5.164636 37 H 3.825289 4.602792 7.062296 3.843019 5.932343 38 H 5.198628 4.597104 6.384809 0.976462 2.440521 39 H 6.457123 4.490757 4.496051 2.322140 3.853692 40 H 6.932516 2.570384 2.607620 5.836782 5.200680 41 H 8.350055 5.192312 2.596309 4.753920 5.448809 42 H 5.850984 3.412651 6.090079 4.873481 2.130943 43 H 2.446808 6.810659 11.100096 6.172399 6.682430 44 H 7.999601 6.352465 7.067402 4.610144 3.128698 45 H 4.432395 8.685980 12.661083 7.041731 7.965068 46 H 4.899610 7.440468 10.142804 3.980796 6.039699 47 H 6.775535 10.845984 14.521419 8.507396 9.647214 48 H 7.111892 9.899991 12.406600 6.233162 8.151526 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954642 2.253119 0.000000 9 N 7.606857 10.686768 12.684491 0.000000 10 C 3.225038 2.970195 4.486087 10.372385 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574478 2.424895 3.605097 10.418696 1.545763 13 C 4.665268 3.410803 4.381646 11.814022 1.533405 14 C 3.019232 5.375892 7.007244 10.087754 2.549316 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516054 4.292822 4.648329 12.914402 2.574928 17 C 5.491362 3.696593 4.702704 12.206114 2.546351 18 C 1.376179 5.981970 7.749315 6.861572 4.432241 19 C 6.845836 5.213174 5.191376 14.210635 3.864400 20 C 6.826389 4.720848 5.237987 13.559325 3.841439 21 C 6.047883 2.196904 1.322915 12.271420 3.592778 22 C 2.313636 6.461964 7.933927 7.770537 4.805823 23 C 7.388277 5.367057 5.445450 14.481181 4.329588 24 C 2.452006 6.698584 8.599552 5.392198 5.541379 25 C 6.393909 1.322885 1.352374 11.729529 4.116153 26 C 3.740933 7.871589 9.663091 4.830547 6.827414 27 C 2.827275 6.511904 8.592468 4.832112 5.603605 28 C 4.874851 8.731710 10.591226 3.508914 7.926339 29 C 4.211899 7.523594 9.620505 3.510231 6.895675 30 C 5.068024 8.580273 10.575986 2.591131 7.960834 31 C 6.462642 9.712694 11.714575 1.162479 9.278411 32 H 3.327777 4.960946 6.080588 10.932836 2.142671 33 H 2.957498 2.728610 4.163987 9.442314 2.158854 34 H 4.052677 3.300425 3.916868 11.098525 2.193348 35 H 2.786646 5.283350 7.156336 9.301382 2.825798 36 H 4.056751 5.498578 6.956657 11.050966 2.763859 37 H 3.253747 6.380986 7.967317 10.131023 3.498647 38 H 3.779308 1.924604 4.053507 9.705122 1.932045 39 H 5.262973 3.549462 4.946795 11.503293 2.706995 40 H 7.578349 6.047559 5.742880 15.050571 4.727332 41 H 7.568413 5.299460 5.827969 13.969152 4.711577 42 H 6.398503 3.226009 2.151713 12.878589 4.001160 43 H 3.357428 7.319025 8.674759 7.741889 5.824665 44 H 7.098061 2.102355 2.148974 11.892232 4.950476 45 H 4.104280 8.276878 9.910840 5.632042 7.117909 46 H 2.445611 5.775956 7.936475 5.652445 4.823329 47 H 5.841744 9.677733 11.461567 3.490391 8.904963 48 H 4.841545 7.667794 9.824738 3.492912 7.224362 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822152 4.485575 17 C 3.566686 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440609 5.902381 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840667 5.823002 20 C 4.740655 4.802543 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604578 6.108640 5.428060 22 C 3.911239 4.570745 6.186448 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524046 24 C 4.936318 5.562480 7.038332 5.324951 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165914 6.696809 8.332074 6.600559 4.727166 27 C 5.215391 5.817193 7.052322 5.366779 4.118164 28 C 7.356754 7.825345 9.435240 7.674176 5.974062 29 C 6.577242 7.084438 8.321749 6.637866 5.503195 30 C 7.538503 7.999555 9.435850 7.695205 6.303438 31 C 8.912710 9.321913 10.734788 9.000638 7.713839 32 H 1.094529 2.815318 2.630510 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145809 2.576946 34 H 2.761201 1.090013 2.831087 4.230368 3.117163 35 H 2.163891 4.179223 3.540504 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777448 3.744241 39 H 3.755429 3.871274 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463660 41 H 5.624588 5.710980 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912449 6.384244 5.611309 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481318 4.457013 5.009795 7.273819 6.979392 45 H 6.352768 6.869978 8.599350 6.909085 4.857623 46 H 4.561168 5.220485 6.206700 4.603980 3.709170 47 H 8.296815 8.726551 10.419212 8.650233 6.871337 48 H 7.040632 7.519308 8.571950 6.966085 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733857 4.287350 6.818516 4.491434 4.968098 22 C 6.653072 7.288292 1.372841 8.005438 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910809 7.791059 1.469612 9.261209 9.159367 25 C 4.869841 4.320265 7.246758 5.536083 5.045464 26 C 9.122215 9.148243 2.509674 10.487169 10.513429 27 C 8.110635 7.571610 2.480084 9.410844 8.942281 28 C 10.317349 10.141871 3.778320 11.674588 11.519792 29 C 9.431077 8.739446 3.759510 10.714047 10.099489 30 C 10.461340 9.964244 4.270470 11.783215 11.337535 31 C 11.806486 11.181522 5.699102 13.113757 12.544876 32 H 2.737051 3.849669 4.306281 3.965764 4.815728 33 H 4.135067 4.487948 3.618177 5.466189 5.743634 34 H 2.891704 4.126895 4.774069 4.169120 5.121119 35 H 4.555614 3.838203 4.085086 5.574621 4.989636 36 H 3.359773 2.996226 5.340807 4.140543 3.838752 37 H 4.536605 4.625540 4.294874 5.497348 5.570174 38 H 4.016866 2.900670 4.922070 5.071809 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662469 4.779970 7.091245 4.347849 5.340106 43 H 7.571429 8.327547 2.219110 8.913138 9.580150 44 H 5.756532 4.869191 7.952461 6.317575 5.499401 45 H 9.245048 9.539793 2.743336 10.612904 10.879471 46 H 7.347840 6.611931 2.666417 8.602720 7.970687 47 H 11.248743 11.171930 4.654449 12.614967 12.548757 48 H 9.771312 8.822297 4.627364 10.999161 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035122 8.843288 0.000000 24 C 7.812700 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589203 7.940976 0.000000 26 C 8.862136 3.026626 11.096590 1.402549 9.064191 27 C 7.970166 3.773516 9.753591 1.402124 7.743768 28 C 9.899340 4.409307 12.200116 2.423994 9.888165 29 C 9.106571 4.955319 10.987192 2.424555 8.688530 30 C 10.014647 5.216015 12.155829 2.801069 9.721270 31 C 11.241100 6.621021 13.425776 4.229720 10.797819 32 H 4.930326 4.212156 4.836408 5.685532 6.023365 33 H 3.204254 3.815500 6.126467 4.642656 3.869750 34 H 2.645208 4.589948 5.111001 6.037905 4.133855 35 H 6.389551 4.861598 5.729223 4.885455 6.511155 36 H 6.128670 5.779456 4.317203 6.388270 6.558664 37 H 6.990754 4.636520 5.931931 5.352030 7.578439 38 H 3.677789 5.656150 5.121139 5.612098 3.142320 39 H 4.678451 7.270168 3.372959 7.412485 4.269620 40 H 5.000002 8.506773 2.161903 9.977056 6.282070 41 H 5.756072 9.426846 2.144175 9.832057 5.514593 42 H 1.081217 6.932727 5.129944 8.201088 3.147972 43 H 7.601873 1.080651 9.814570 2.947165 8.461410 44 H 3.133818 8.477079 6.176580 8.506061 1.081398 45 H 9.018582 2.730278 11.340670 2.164135 9.447472 46 H 7.359688 4.036572 8.847539 2.145799 7.026529 47 H 10.755748 5.070229 13.190917 3.407444 10.804877 48 H 9.430075 5.897185 11.140167 3.408207 8.785138 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136969 8.072390 7.515530 8.387994 33 H 5.722983 4.950953 6.823955 6.188625 7.029295 34 H 7.064715 6.497754 8.284413 7.805207 8.616520 35 H 6.221847 4.672675 7.160935 5.858529 7.009842 36 H 7.681646 6.353275 8.739099 7.592297 8.704874 37 H 6.510061 5.542134 7.606035 6.792171 7.733738 38 H 6.935843 5.266451 7.790157 6.342395 7.536041 39 H 8.799237 7.013716 9.684904 8.089066 9.373511 40 H 11.144189 10.235111 12.380560 11.565739 12.578979 41 H 11.211406 9.484436 12.144837 10.563667 11.854747 42 H 9.182150 8.519725 10.299902 9.712192 10.545940 43 H 2.919663 4.319346 4.254877 5.319400 5.297115 44 H 9.628453 8.158817 10.340773 8.982155 10.048047 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346527 3.260657 0.000000 34 H 9.978130 2.602795 1.779958 0.000000 35 H 8.251245 3.058822 4.252116 4.736962 0.000000 36 H 9.983289 2.498967 4.712831 4.525490 1.776459 37 H 9.042162 2.476299 4.854052 4.871672 1.774445 38 H 8.703364 4.031755 2.589339 3.459934 3.477966 39 H 10.522051 4.307729 4.524263 4.585401 3.528871 40 H 13.936268 4.492657 6.144198 4.648944 6.446976 41 H 12.999044 5.794670 6.597302 6.122058 5.549833 42 H 11.818758 4.889799 3.589297 2.545014 6.822234 43 H 6.631451 5.145561 4.654404 5.370173 5.918740 44 H 11.027686 6.955228 4.763435 5.186010 7.107045 45 H 4.580329 6.837415 5.915398 7.075654 6.690379 46 H 4.597039 5.568316 4.474309 5.998603 3.809725 47 H 2.673508 8.950711 7.707120 9.120080 8.182316 48 H 2.674384 8.044792 6.687086 8.335581 6.072930 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812851 0.000000 39 H 3.147055 4.691986 2.415591 0.000000 40 H 4.946927 6.145430 6.049635 4.949997 0.000000 41 H 4.506561 6.274902 4.770414 2.500501 4.298466 42 H 6.392528 7.163951 4.507657 5.346125 4.635685 43 H 6.816069 5.598816 6.649561 8.330703 9.346437 44 H 7.242012 8.324912 3.666387 4.653249 7.098189 45 H 7.995440 6.727349 7.455605 9.302924 11.180913 46 H 5.518164 4.924187 4.365703 5.997833 9.479401 47 H 9.726734 8.522577 8.816995 10.741563 13.282998 48 H 7.835600 7.201626 6.436622 8.065923 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217541 0.000000 43 H 10.472029 7.596047 0.000000 44 H 5.778473 4.165007 9.283895 0.000000 45 H 11.649232 9.215905 2.257409 10.094316 0.000000 46 H 8.466176 7.973111 4.789494 7.416558 4.295727 47 H 13.195582 11.109028 4.704660 11.264528 2.453956 48 H 10.508267 10.124979 6.341303 8.960020 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475953532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2329 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2715 1524. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 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 0.000000617 -0.000002510 -0.000001679 2 9 0.000000295 -0.000001899 -0.000000205 3 9 -0.000000463 0.000001086 0.000000216 4 8 -0.000000393 0.000001261 0.000000617 5 7 -0.000000061 -0.000000479 0.000002777 6 7 -0.000000191 -0.000000307 -0.000001082 7 7 -0.000000641 0.000000096 0.000003315 8 7 -0.000000233 -0.000001025 0.000004401 9 7 -0.000000666 0.000001812 -0.000000478 10 6 -0.000000272 -0.000000061 0.000000379 11 6 0.000000150 -0.000000232 -0.000001429 12 6 0.000000184 -0.000001114 0.000001019 13 6 -0.000000120 0.000000275 0.000000230 14 6 -0.000000118 0.000000997 -0.000002141 15 6 0.000000360 -0.000000813 -0.000001555 16 6 0.000000405 -0.000000453 -0.000000447 17 6 -0.000000087 0.000001599 0.000000782 18 6 0.000000446 -0.000000910 -0.000001322 19 6 -0.000000191 -0.000000427 -0.000000199 20 6 -0.000000382 0.000001889 0.000000390 21 6 0.000000498 -0.000001963 0.000003166 22 6 0.000000344 -0.000002276 -0.000001644 23 6 0.000000092 0.000000816 0.000000740 24 6 0.000000103 -0.000000406 -0.000001211 25 6 0.000000327 0.000000601 0.000003870 26 6 0.000000228 -0.000000966 -0.000001572 27 6 -0.000000171 0.000000892 -0.000000652 28 6 -0.000000009 -0.000000444 -0.000001395 29 6 -0.000000217 0.000001522 -0.000000650 30 6 -0.000000335 0.000000742 -0.000000727 31 6 0.000000394 0.000001701 -0.000000989 32 1 0.000000366 -0.000001170 -0.000001594 33 1 0.000000161 -0.000001147 0.000001156 34 1 0.000000413 -0.000001947 0.000000811 35 1 -0.000000256 0.000001594 -0.000001948 36 1 -0.000000153 0.000001211 -0.000002224 37 1 0.000000070 0.000000519 -0.000003308 38 1 -0.000000214 0.000001176 0.000001491 39 1 -0.000000525 0.000002371 0.000000612 40 1 0.000000299 -0.000001172 -0.000000185 41 1 -0.000000565 0.000002859 0.000000732 42 1 0.000000348 -0.000002348 0.000002917 43 1 0.000000662 -0.000003027 -0.000001779 44 1 -0.000000467 0.000001100 0.000004977 45 1 0.000000462 -0.000002055 -0.000001689 46 1 -0.000000298 0.000001482 -0.000000675 47 1 0.000000264 -0.000000997 -0.000001462 48 1 -0.000000461 0.000002547 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000091 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.23D-11 DEPred=-1.69D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.18208202D-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: 0.29662 0.70338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 -0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 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-3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.841150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706905 2.571203 2 9 0 -3.564565 -1.105319 1.741168 3 9 0 -7.000136 -1.093522 -1.430085 4 8 0 -0.861770 0.275491 -1.258430 5 7 0 -2.122307 2.034145 0.721368 6 7 0 1.547174 -1.025369 0.236487 7 7 0 -1.818832 2.733227 -0.392171 8 7 0 -3.501163 3.733169 0.724263 9 7 0 8.640344 0.951403 -1.672333 10 6 0 -1.551567 -0.213999 -0.138219 11 6 0 -0.886395 -1.566803 0.263278 12 6 0 -1.423459 0.801866 1.019793 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802938 -2.518184 -0.931502 15 6 0 0.476648 -1.387760 0.874396 16 6 0 -3.962204 -0.885176 0.468906 17 6 0 -3.505773 -0.253410 -1.770220 18 6 0 2.647601 -0.971230 1.061107 19 6 0 -5.297947 -1.106805 0.179767 20 6 0 -4.837866 -0.462824 -2.111786 21 6 0 -3.127360 2.640799 1.370099 22 6 0 2.399824 -1.308851 2.368513 23 6 0 -5.713306 -0.886414 -1.124687 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675516 3.740232 -0.346799 26 6 0 5.121647 -0.596129 1.253092 27 6 0 4.007551 -0.140641 -0.839280 28 6 0 6.330158 -0.206249 0.701561 29 6 0 5.211352 0.250881 -1.402130 30 6 0 6.381973 0.221133 -0.632897 31 6 0 7.627028 0.623684 -1.206341 32 1 0 -1.531039 -2.011384 1.027984 33 1 0 -0.364670 1.030351 1.166971 34 1 0 -1.837367 0.404576 1.946598 35 1 0 -0.144504 -2.104953 -1.696931 36 1 0 -1.792992 -2.678366 -1.366038 37 1 0 -0.405634 -3.485381 -0.613011 38 1 0 -1.054407 1.230732 -1.320751 39 1 0 -2.797409 0.069861 -2.524664 40 1 0 -5.986398 -1.439292 0.947406 41 1 0 -5.196561 -0.303445 -3.122338 42 1 0 -3.541989 2.262159 2.294082 43 1 0 3.082639 -1.341125 3.205488 44 1 0 -2.695536 4.502745 -1.113347 45 1 0 5.102662 -0.931970 2.284638 46 1 0 3.095842 -0.119956 -1.425696 47 1 0 7.237113 -0.232931 1.296023 48 1 0 5.251796 0.581247 -2.434673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602955 4.267239 6.291518 0.000000 5 N 5.065150 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802169 7 N 5.923239 4.725797 6.524354 2.776120 1.349364 8 N 7.145670 4.944601 6.338847 4.780481 2.188135 9 N 9.346871 12.839077 15.775456 9.535111 11.078663 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662765 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964929 4.387510 5.647984 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946701 3.789754 6.065029 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128630 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628524 11.122762 5.182873 6.602924 25 C 7.064431 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547423 7.725020 27 C 4.970870 8.057683 11.064637 4.905011 6.688832 28 C 6.075239 9.989728 13.528781 7.469770 8.744365 29 C 6.288261 9.419996 12.285302 6.074872 7.840397 30 C 6.762082 10.311609 13.470140 7.270905 8.800217 31 C 8.186766 11.701668 14.729317 8.496096 10.037679 32 H 2.769124 2.337695 6.065937 3.302333 4.099990 33 H 3.271448 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303302 6.348266 3.352709 2.058610 35 H 4.378572 4.951426 6.934976 2.524533 5.185750 36 H 4.785605 3.907388 5.443361 3.099036 5.164637 37 H 3.825305 4.602793 7.062299 3.843018 5.932344 38 H 5.198609 4.597106 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850973 3.412643 6.090057 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172388 6.682422 44 H 7.999581 6.352468 7.067398 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041714 7.965038 46 H 4.899611 7.440497 10.142811 3.980835 6.039794 47 H 6.775534 10.845989 14.521417 8.507387 9.647207 48 H 7.111893 9.900019 12.406606 6.233195 8.151619 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954662 2.253119 0.000000 9 N 7.606857 10.686817 12.684560 0.000000 10 C 3.225046 2.970196 4.486083 10.372401 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574496 2.424895 3.605097 10.418734 1.545763 13 C 4.665272 3.410805 4.381636 11.814032 1.533405 14 C 3.019225 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648320 12.914415 2.574927 17 C 5.491363 3.696592 4.702688 12.206117 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213176 5.191364 14.210645 3.864400 20 C 6.826389 4.720846 5.237968 13.559325 3.841438 21 C 6.047904 2.196903 1.322916 12.271483 3.592773 22 C 2.313636 6.461953 7.933925 7.770539 4.805818 23 C 7.388279 5.367057 5.445433 14.481185 4.329588 24 C 2.452006 6.698604 8.599583 5.392199 5.541387 25 C 6.393926 1.322884 1.352374 11.729590 4.116152 26 C 3.740934 7.871579 9.663091 4.830547 6.827412 27 C 2.827273 6.511971 8.592546 4.832112 5.603629 28 C 4.874852 8.731713 10.591242 3.508915 7.926341 29 C 4.211897 7.523666 9.620592 3.510231 6.895698 30 C 5.068025 8.580313 10.576041 2.591131 7.960848 31 C 6.462643 9.712740 11.714639 1.162478 9.278427 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957522 2.728607 4.163989 9.442359 2.158854 34 H 4.052696 3.300425 3.916868 11.098563 2.193349 35 H 2.786643 5.283348 7.156327 9.301368 2.825795 36 H 4.056747 5.498584 6.956650 11.050952 2.763861 37 H 3.253730 6.380987 7.967312 10.130988 3.498647 38 H 3.779313 1.924604 4.053503 9.705144 1.932045 39 H 5.262973 3.549459 4.946779 11.503294 2.706995 40 H 7.578354 6.047561 5.742869 15.050582 4.727331 41 H 7.568411 5.299458 5.827947 13.969148 4.711577 42 H 6.398526 3.226009 2.151714 12.878655 4.001154 43 H 3.357428 7.319011 8.674756 7.741893 5.824659 44 H 7.098076 2.102355 2.148974 11.892294 4.950476 45 H 4.104283 8.276839 9.910807 5.632042 7.117899 46 H 2.445608 5.776059 7.936585 5.652445 4.823365 47 H 5.841745 9.677719 11.461563 3.490392 8.904959 48 H 4.841542 7.667895 9.824855 3.492912 7.224393 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570740 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562501 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696808 8.332072 6.600565 4.727167 27 C 5.215389 5.817245 7.052338 5.366751 4.118163 28 C 7.356755 7.825353 9.435241 7.674177 5.974062 29 C 6.577239 7.084491 8.321765 6.637838 5.503194 30 C 7.538502 7.999588 9.435859 7.695191 6.303438 31 C 8.912709 9.321949 10.734798 9.000622 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945782 5.447440 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352773 6.869955 8.599343 6.909106 4.857627 46 H 4.561163 5.220561 6.206724 4.603934 3.709168 47 H 8.296817 8.726547 10.419209 8.650241 6.871338 48 H 7.040628 7.519377 8.571972 6.966046 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287335 6.818534 4.491422 4.968081 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159366 25 C 4.869840 4.320258 7.246768 5.536080 5.045455 26 C 9.122217 9.148238 2.509675 10.487171 10.513424 27 C 8.110651 7.571618 2.480084 9.410857 8.942286 28 C 10.317353 10.141867 3.778320 11.674592 11.519788 29 C 9.431093 8.739454 3.759510 10.714060 10.099494 30 C 10.461351 9.964246 4.270470 11.783224 11.337535 31 C 11.806498 11.181525 5.699103 13.113767 12.544876 32 H 2.737056 3.849674 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774083 4.169122 5.121120 35 H 4.555605 3.838192 4.085088 5.574610 4.989624 36 H 3.359765 2.996230 5.340806 4.140534 3.838753 37 H 4.536606 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662454 4.779953 7.091266 4.347831 5.340085 43 H 7.571432 8.327543 2.219110 8.913143 9.580147 44 H 5.756533 4.869186 7.952469 6.317574 5.499394 45 H 9.245046 9.539784 2.743337 10.612904 10.879465 46 H 7.347863 6.611946 2.666417 8.602737 7.970697 47 H 11.248744 11.171923 4.654449 12.614968 12.548751 48 H 9.771333 8.822310 4.627364 10.999177 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812731 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589197 7.941000 0.000000 26 C 8.862140 3.026626 11.096589 1.402549 9.064184 27 C 7.970240 3.773518 9.753598 1.402124 7.743842 28 C 9.899358 4.409307 12.200116 2.423994 9.888171 29 C 9.106651 4.955321 10.987200 2.424555 8.688612 30 C 10.014699 5.216017 12.155833 2.801069 9.721317 31 C 11.241160 6.621023 13.425780 4.229721 10.797874 32 H 4.930324 4.212155 4.836414 5.685530 6.023366 33 H 3.204257 3.815494 6.126466 4.642683 3.869750 34 H 2.645209 4.589948 5.111002 6.037927 4.133856 35 H 6.389544 4.861606 5.729211 4.885452 6.511149 36 H 6.128662 5.779459 4.317198 6.388264 6.558665 37 H 6.990751 4.636524 5.931933 5.352012 7.578437 38 H 3.677785 5.656135 5.121141 5.612103 3.142319 39 H 4.678437 7.270162 3.372959 7.412483 4.269611 40 H 4.999991 8.506778 2.161903 9.977063 6.282068 41 H 5.756054 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932734 5.129923 8.201123 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461399 44 H 3.133818 8.477069 6.176576 8.506084 1.081399 45 H 9.018555 2.730277 11.340667 2.164136 9.447433 46 H 7.359789 4.036575 8.847550 2.145799 7.026638 47 H 10.755749 5.070228 13.190914 3.407444 10.804865 48 H 9.430180 5.897187 11.140177 3.408207 8.785253 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072390 7.515526 8.387993 33 H 5.722983 4.951018 6.823966 6.188689 7.029335 34 H 7.064718 6.497803 8.284424 7.805257 8.616553 35 H 6.221859 4.672648 7.160941 5.858502 7.009832 36 H 7.681653 6.353253 8.739102 7.592274 8.704863 37 H 6.510065 5.542082 7.606030 6.792120 7.733708 38 H 6.935830 5.266488 7.790152 6.342434 7.536058 39 H 8.799229 7.013723 9.684898 8.089073 9.373511 40 H 11.144193 10.235124 12.380565 11.565752 12.578989 41 H 11.211400 9.484437 12.144831 10.563667 11.854744 42 H 9.182161 8.519798 10.299925 9.712271 10.545995 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628442 8.158892 10.340777 8.982239 10.048094 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346570 3.260658 0.000000 34 H 9.978166 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736964 0.000000 36 H 9.983277 2.498964 4.712836 4.525490 1.776459 37 H 9.042130 2.476301 4.854055 4.871675 1.774444 38 H 8.703385 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307735 4.524260 4.585401 3.528862 40 H 13.936279 4.492661 6.144199 4.648946 6.446965 41 H 12.999041 5.794677 6.597299 6.122058 5.549820 42 H 11.818820 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654395 5.370170 5.918749 44 H 11.027742 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837420 5.915370 7.075636 6.690406 46 H 4.597039 5.568310 4.474402 5.998671 3.809675 47 H 2.673509 8.950712 7.707116 9.120080 8.182329 48 H 2.674384 8.044786 6.687168 8.335645 6.072889 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946916 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635667 43 H 6.816072 5.598822 6.649545 8.330696 9.346443 44 H 7.242016 8.324911 3.666387 4.653242 7.098189 45 H 7.995460 6.727377 7.455576 9.302912 11.180914 46 H 5.518127 4.924111 4.365769 5.997847 9.479417 47 H 9.726743 8.522583 8.816980 10.741553 13.283000 48 H 7.835566 7.201557 6.436680 8.065935 11.908738 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778464 4.165007 9.283882 0.000000 45 H 11.649225 9.215886 2.257403 10.094272 0.000000 46 H 8.466181 7.973207 4.789499 7.416670 4.295727 47 H 13.195573 11.109035 4.704658 11.264511 2.453955 48 H 10.508269 10.125080 6.341307 8.960141 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471558706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000002512 -0.000001736 2 9 0.000000361 -0.000001851 -0.000000382 3 9 -0.000000187 0.000001120 0.000000342 4 8 -0.000000239 0.000001175 0.000000489 5 7 0.000000218 -0.000000924 0.000002369 6 7 0.000000164 -0.000000169 -0.000001167 7 7 -0.000000215 0.000000375 0.000003052 8 7 0.000000081 -0.000000784 0.000004259 9 7 -0.000000312 0.000001967 -0.000000609 10 6 0.000000082 0.000000091 0.000000130 11 6 0.000000147 -0.000000319 -0.000001267 12 6 0.000000147 -0.000001070 0.000001146 13 6 -0.000000017 0.000000359 0.000000185 14 6 -0.000000068 0.000000851 -0.000002237 15 6 0.000000191 -0.000000874 -0.000001334 16 6 0.000000105 -0.000000690 0.000000207 17 6 -0.000000432 0.000001588 0.000000334 18 6 0.000000242 -0.000000957 -0.000001368 19 6 0.000000052 -0.000000398 -0.000000003 20 6 -0.000000358 0.000001859 0.000000571 21 6 0.000000038 -0.000001363 0.000003286 22 6 0.000000531 -0.000002232 -0.000001721 23 6 -0.000000198 0.000000891 0.000000153 24 6 0.000000089 -0.000000354 -0.000001228 25 6 -0.000000282 0.000000152 0.000004381 26 6 0.000000184 -0.000001073 -0.000001480 27 6 -0.000000143 0.000000948 -0.000000732 28 6 0.000000144 -0.000000507 -0.000001205 29 6 -0.000000387 0.000001556 -0.000000667 30 6 -0.000000155 0.000000845 -0.000000899 31 6 -0.000000200 0.000001463 -0.000000747 32 1 0.000000234 -0.000001085 -0.000001587 33 1 0.000000192 -0.000001181 0.000001160 34 1 0.000000323 -0.000002025 0.000000859 35 1 -0.000000231 0.000001649 -0.000001952 36 1 -0.000000176 0.000001251 -0.000002211 37 1 0.000000015 0.000000569 -0.000003246 38 1 -0.000000309 0.000001218 0.000001519 39 1 -0.000000459 0.000002342 0.000000692 40 1 0.000000223 -0.000001177 -0.000000193 41 1 -0.000000556 0.000002834 0.000000790 42 1 0.000000317 -0.000002443 0.000003045 43 1 0.000000642 -0.000003046 -0.000001807 44 1 -0.000000370 0.000000930 0.000005025 45 1 0.000000477 -0.000002079 -0.000001794 46 1 -0.000000236 0.000001514 -0.000000598 47 1 0.000000278 -0.000001025 -0.000001501 48 1 -0.000000461 0.000002591 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005025 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.14D-11 DEPred=-4.84D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.44376424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66781 0.33219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -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 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.079393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706911 2.571204 2 9 0 -3.564565 -1.105313 1.741171 3 9 0 -7.000138 -1.093521 -1.430079 4 8 0 -0.861770 0.275484 -1.258433 5 7 0 -2.122302 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818827 2.733224 -0.392181 8 7 0 -3.501154 3.733173 0.724253 9 7 0 8.640339 0.951418 -1.672328 10 6 0 -1.551566 -0.214002 -0.138220 11 6 0 -0.886396 -1.566806 0.263280 12 6 0 -1.423456 0.801866 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802941 -2.518189 -0.931498 15 6 0 0.476647 -1.387762 0.874398 16 6 0 -3.962204 -0.885174 0.468909 17 6 0 -3.505774 -0.253415 -1.770220 18 6 0 2.647600 -0.971233 1.061108 19 6 0 -5.297948 -1.106802 0.179772 20 6 0 -4.837868 -0.462828 -2.111784 21 6 0 -3.127353 2.640804 1.370091 22 6 0 2.399824 -1.308857 2.368513 23 6 0 -5.713307 -0.886414 -1.124682 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675508 3.740231 -0.346810 26 6 0 5.121649 -0.596148 1.253087 27 6 0 4.007545 -0.140619 -0.839272 28 6 0 6.330159 -0.206264 0.701557 29 6 0 5.211345 0.250907 -1.402121 30 6 0 6.381969 0.221141 -0.632894 31 6 0 7.627024 0.623696 -1.206337 32 1 0 -1.531041 -2.011384 1.027987 33 1 0 -0.364666 1.030350 1.166965 34 1 0 -1.837364 0.404579 1.946595 35 1 0 -0.144505 -2.104962 -1.696927 36 1 0 -1.792995 -2.678371 -1.366034 37 1 0 -0.405638 -3.485387 -0.613004 38 1 0 -1.054406 1.230725 -1.320757 39 1 0 -2.797410 0.069852 -2.524665 40 1 0 -5.986399 -1.439285 0.947413 41 1 0 -5.196564 -0.303452 -3.122336 42 1 0 -3.541981 2.262168 2.294077 43 1 0 3.082639 -1.341130 3.205488 44 1 0 -2.695528 4.502742 -1.113360 45 1 0 5.102667 -0.932007 2.284627 46 1 0 3.095834 -0.119921 -1.425684 47 1 0 7.237117 -0.232961 1.296015 48 1 0 5.251786 0.581290 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065155 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802164 7 N 5.923244 4.725797 6.524354 2.776119 1.349364 8 N 7.145675 4.944603 6.338849 4.780482 2.188135 9 N 9.346871 12.839073 15.775455 9.535107 11.078649 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094624 6.378364 2.813353 5.019602 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946706 3.789756 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182872 6.602917 25 C 7.064436 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425155 6.547425 7.725024 27 C 4.970870 8.057677 11.064635 4.905004 6.688811 28 C 6.075239 9.989727 13.528781 7.469771 8.744365 29 C 6.288260 9.419990 12.285300 6.074864 7.840376 30 C 6.762082 10.311605 13.470139 7.270902 8.800205 31 C 8.186766 11.701664 14.729317 8.496093 10.037666 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271454 3.889745 7.435385 2.588338 2.072547 34 H 3.395939 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951427 6.934979 2.524533 5.185750 36 H 4.785603 3.907390 5.443362 3.099034 5.164637 37 H 3.825301 4.602794 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850978 3.412644 6.090060 4.873477 2.130944 43 H 2.446807 6.810665 11.100099 6.172390 6.682424 44 H 7.999586 6.352468 7.067399 4.610143 3.128699 45 H 4.432395 8.685982 12.661083 7.041720 7.965051 46 H 4.899611 7.440489 10.142808 3.980822 6.039763 47 H 6.775534 10.845990 14.521418 8.507390 9.647213 48 H 7.111893 9.900011 12.406603 6.233184 8.151590 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954657 2.253119 0.000000 9 N 7.606857 10.686803 12.684542 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574492 2.424895 3.605097 10.418725 1.545763 13 C 4.665271 3.410805 4.381637 11.814030 1.533405 14 C 3.019227 5.375893 7.007239 10.087741 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516059 4.292825 4.648322 12.914412 2.574927 17 C 5.491363 3.696592 4.702690 12.206116 2.546351 18 C 1.376179 5.981974 7.749328 6.861573 4.432243 19 C 6.845840 5.213176 5.191366 14.210643 3.864400 20 C 6.826389 4.720847 5.237971 13.559324 3.841438 21 C 6.047899 2.196903 1.322916 12.271467 3.592774 22 C 2.313636 6.461955 7.933927 7.770538 4.805819 23 C 7.388279 5.367058 5.445435 14.481184 4.329588 24 C 2.452006 6.698598 8.599575 5.392199 5.541385 25 C 6.393921 1.322884 1.352374 11.729572 4.116152 26 C 3.740934 7.871584 9.663095 4.830547 6.827413 27 C 2.827273 6.511949 8.592522 4.832112 5.603621 28 C 4.874852 8.731714 10.591241 3.508915 7.926341 29 C 4.211898 7.523643 9.620566 3.510231 6.895691 30 C 5.068025 8.580301 10.576027 2.591131 7.960844 31 C 6.462643 9.712727 11.714622 1.162478 9.278423 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442348 2.158854 34 H 4.052692 3.300425 3.916868 11.098553 2.193349 35 H 2.786644 5.283347 7.156327 9.301373 2.825795 36 H 4.056748 5.498583 6.956652 11.050956 2.763861 37 H 3.253734 6.380986 7.967313 10.130997 3.498647 38 H 3.779311 1.924603 4.053503 9.705137 1.932045 39 H 5.262973 3.549460 4.946781 11.503293 2.706995 40 H 7.578354 6.047561 5.742871 15.050580 4.727331 41 H 7.568411 5.299458 5.827950 13.969148 4.711577 42 H 6.398521 3.226009 2.151714 12.878639 4.001155 43 H 3.357428 7.319013 8.674757 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892276 4.950477 45 H 4.104282 8.276853 9.910823 5.632042 7.117903 46 H 2.445609 5.776024 7.936548 5.652445 4.823353 47 H 5.841744 9.677726 11.461570 3.490393 8.904962 48 H 4.841543 7.667862 9.824817 3.492912 7.224383 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562496 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165915 6.696811 8.332073 6.600562 4.727167 27 C 5.215389 5.817229 7.052333 5.366760 4.118163 28 C 7.356754 7.825353 9.435241 7.674176 5.974062 29 C 6.577240 7.084475 8.321759 6.637847 5.503194 30 C 7.538502 7.999579 9.435857 7.695195 6.303438 31 C 8.912710 9.321940 10.734796 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871271 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912437 6.384238 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869965 8.599346 6.909098 4.857625 46 H 4.561165 5.220537 6.206716 4.603950 3.709169 47 H 8.296816 8.726551 10.419210 8.650238 6.871338 48 H 7.040630 7.519356 8.571965 6.966059 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287337 6.818530 4.491424 4.968083 22 C 6.653074 7.288289 1.372841 8.005442 8.554122 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910815 7.791058 1.469612 9.261214 9.159366 25 C 4.869841 4.320259 7.246765 5.536082 5.045457 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110647 7.571614 2.480084 9.410853 8.942284 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431088 8.739451 3.759510 10.714056 10.099491 30 C 10.461349 9.964245 4.270470 11.783222 11.337534 31 C 11.806495 11.181524 5.699103 13.113764 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121119 35 H 4.555607 3.838193 4.085088 5.574612 4.989626 36 H 3.359767 2.996230 5.340807 4.140536 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662456 4.779955 7.091263 4.347834 5.340087 43 H 7.571432 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869187 7.952467 6.317575 5.499396 45 H 9.245048 9.539787 2.743336 10.612905 10.879467 46 H 7.347856 6.611940 2.666417 8.602731 7.970693 47 H 11.248745 11.171926 4.654449 12.614969 12.548753 48 H 9.771326 8.822305 4.627364 10.999172 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812724 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589199 7.940993 0.000000 26 C 8.862143 3.026626 11.096590 1.402549 9.064188 27 C 7.970217 3.773517 9.753596 1.402124 7.743818 28 C 9.899357 4.409307 12.200116 2.423994 9.888172 29 C 9.106627 4.955320 10.987197 2.424555 8.688586 30 C 10.014686 5.216016 12.155832 2.801069 9.721303 31 C 11.241145 6.621022 13.425779 4.229721 10.797859 32 H 4.930325 4.212155 4.836413 5.685530 6.023367 33 H 3.204257 3.815496 6.126466 4.642676 3.869750 34 H 2.645209 4.589949 5.111002 6.037922 4.133856 35 H 6.389544 4.861604 5.729213 4.885453 6.511149 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352016 7.578437 38 H 3.677785 5.656138 5.121141 5.612101 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999993 8.506778 2.161903 9.977062 6.282069 41 H 5.756056 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932734 5.129925 8.201116 3.147972 43 H 7.601874 1.080651 9.814572 2.947165 8.461401 44 H 3.133818 8.477071 6.176578 8.506077 1.081399 45 H 9.018569 2.730278 11.340669 2.164135 9.447448 46 H 7.359756 4.036574 8.847546 2.145799 7.026601 47 H 10.755754 5.070228 13.190916 3.407444 10.804872 48 H 9.430148 5.897186 11.140173 3.408207 8.785215 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722986 4.950999 6.823966 6.188670 7.029325 34 H 7.064720 6.497788 8.284424 7.805243 8.616545 35 H 6.221855 4.672658 7.160939 5.858511 7.009835 36 H 7.681650 6.353261 8.739100 7.592282 8.704867 37 H 6.510061 5.542098 7.606029 6.792134 7.733715 38 H 6.935834 5.266475 7.790153 6.342421 7.536053 39 H 8.799231 7.013719 9.684899 8.089070 9.373510 40 H 11.144193 10.235120 12.380565 11.565748 12.578987 41 H 11.211401 9.484435 12.144832 10.563665 11.854744 42 H 9.182163 8.519777 10.299924 9.712249 10.545983 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628447 8.158867 10.340778 8.982212 10.048080 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346559 3.260658 0.000000 34 H 9.978158 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498965 4.712835 4.525490 1.776459 37 H 9.042138 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589335 3.459932 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528863 40 H 13.936277 4.492661 6.144199 4.648945 6.446967 41 H 12.999041 5.794676 6.597300 6.122058 5.549822 42 H 11.818806 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654397 5.370172 5.918748 44 H 11.027725 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837418 5.915382 7.075646 6.690397 46 H 4.597039 5.568312 4.474373 5.998650 3.809692 47 H 2.673509 8.950711 7.707121 9.120083 8.182324 48 H 2.674384 8.044788 6.687143 8.335626 6.072903 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346111 4.635670 43 H 6.816072 5.598821 6.649547 8.330697 9.346443 44 H 7.242015 8.324911 3.666386 4.653243 7.098190 45 H 7.995453 6.727364 7.455585 9.302915 11.180915 46 H 5.518140 4.924135 4.365746 5.997841 9.479412 47 H 9.726739 8.522578 8.816985 10.741556 13.283001 48 H 7.835578 7.201578 6.436660 8.065930 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778465 4.165007 9.283884 0.000000 45 H 11.649227 9.215899 2.257406 10.094289 0.000000 46 H 8.466178 7.973177 4.789497 7.416631 4.295727 47 H 13.195575 11.109039 4.704659 11.264520 2.453955 48 H 10.508267 10.125050 6.341306 8.960101 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472815701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000568 -0.000002511 -0.000001698 2 9 0.000000381 -0.000001864 -0.000000309 3 9 -0.000000216 0.000001117 0.000000320 4 8 -0.000000249 0.000001188 0.000000532 5 7 0.000000007 -0.000000795 0.000002523 6 7 0.000000064 -0.000000209 -0.000001220 7 7 -0.000000128 0.000000297 0.000003071 8 7 0.000000009 -0.000000927 0.000004444 9 7 -0.000000339 0.000001947 -0.000000600 10 6 -0.000000041 0.000000048 0.000000151 11 6 0.000000096 -0.000000317 -0.000001301 12 6 0.000000161 -0.000001099 0.000001128 13 6 -0.000000065 0.000000323 0.000000257 14 6 -0.000000083 0.000000874 -0.000002221 15 6 0.000000222 -0.000000841 -0.000001390 16 6 0.000000108 -0.000000614 -0.000000124 17 6 -0.000000307 0.000001579 0.000000511 18 6 0.000000227 -0.000000948 -0.000001349 19 6 0.000000078 -0.000000393 -0.000000033 20 6 -0.000000382 0.000001865 0.000000534 21 6 0.000000132 -0.000001441 0.000003255 22 6 0.000000476 -0.000002261 -0.000001630 23 6 -0.000000179 0.000000851 0.000000335 24 6 0.000000119 -0.000000357 -0.000001202 25 6 -0.000000225 0.000000232 0.000004234 26 6 0.000000290 -0.000001043 -0.000001456 27 6 -0.000000133 0.000000960 -0.000000816 28 6 0.000000158 -0.000000429 -0.000001401 29 6 -0.000000173 0.000001556 -0.000000607 30 6 -0.000000098 0.000000845 -0.000000888 31 6 -0.000000381 0.000001415 -0.000000664 32 1 0.000000266 -0.000001089 -0.000001596 33 1 0.000000187 -0.000001172 0.000001161 34 1 0.000000351 -0.000001990 0.000000827 35 1 -0.000000236 0.000001636 -0.000001949 36 1 -0.000000150 0.000001248 -0.000002204 37 1 0.000000022 0.000000563 -0.000003254 38 1 -0.000000290 0.000001241 0.000001480 39 1 -0.000000475 0.000002351 0.000000669 40 1 0.000000239 -0.000001173 -0.000000214 41 1 -0.000000571 0.000002844 0.000000753 42 1 0.000000361 -0.000002399 0.000002934 43 1 0.000000648 -0.000003045 -0.000001801 44 1 -0.000000376 0.000000969 0.000004999 45 1 0.000000457 -0.000002061 -0.000001771 46 1 -0.000000278 0.000001489 -0.000000614 47 1 0.000000227 -0.000001011 -0.000001498 48 1 -0.000000483 0.000002554 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000017 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= 5.91D-12 DEPred=-8.08D-12 R=-7.32D-01 Trust test=-7.32D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.78258642D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 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0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98874 D11 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3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00000 -0.00000 -0.91714 D31 1.24912 -0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17938 0.00000 0.00000 -0.00000 -0.00000 1.17938 D37 -2.93754 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92640 -0.00000 0.00000 -0.00001 -0.00001 1.92639 D64 -1.24223 -0.00000 0.00000 -0.00001 -0.00001 -1.24224 D65 -2.17898 -0.00000 0.00000 -0.00001 -0.00001 -2.17899 D66 0.93557 -0.00000 0.00000 -0.00001 -0.00001 0.93557 D67 -0.11185 -0.00000 0.00000 -0.00001 -0.00001 -0.11185 D68 3.00271 -0.00000 0.00000 -0.00001 -0.00001 3.00270 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04983 -0.00000 0.00000 -0.00002 -0.00002 -3.04985 D90 0.09231 -0.00000 0.00000 -0.00002 -0.00002 0.09229 D91 0.09600 -0.00000 0.00000 -0.00002 -0.00002 0.09598 D92 -3.04505 -0.00000 0.00000 -0.00002 -0.00002 -3.04507 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000016 0.000004 NO Predicted change in Energy=-1.601511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706903 2.571203 2 9 0 -3.564566 -1.105320 1.741168 3 9 0 -7.000135 -1.093522 -1.430087 4 8 0 -0.861770 0.275493 -1.258428 5 7 0 -2.122308 2.034145 0.721370 6 7 0 1.547175 -1.025369 0.236486 7 7 0 -1.818833 2.733229 -0.392168 8 7 0 -3.501167 3.733167 0.724264 9 7 0 8.640345 0.951397 -1.672335 10 6 0 -1.551567 -0.213998 -0.138218 11 6 0 -0.886395 -1.566802 0.263277 12 6 0 -1.423460 0.801866 1.019794 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802937 -2.518181 -0.931504 15 6 0 0.476648 -1.387759 0.874396 16 6 0 -3.962204 -0.885177 0.468905 17 6 0 -3.505773 -0.253408 -1.770220 18 6 0 2.647601 -0.971229 1.061107 19 6 0 -5.297947 -1.106806 0.179766 20 6 0 -4.837866 -0.462823 -2.111786 21 6 0 -3.127364 2.640797 1.370100 22 6 0 2.399824 -1.308849 2.368513 23 6 0 -5.713305 -0.886414 -1.124687 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675518 3.740232 -0.346796 26 6 0 5.121647 -0.596124 1.253093 27 6 0 4.007553 -0.140647 -0.839282 28 6 0 6.330158 -0.206246 0.701561 29 6 0 5.211354 0.250874 -1.402133 30 6 0 6.381974 0.221131 -0.632898 31 6 0 7.627030 0.623680 -1.206342 32 1 0 -1.531038 -2.011385 1.027983 33 1 0 -0.364671 1.030352 1.166972 34 1 0 -1.837367 0.404575 1.946600 35 1 0 -0.144504 -2.104949 -1.696932 36 1 0 -1.792991 -2.678365 -1.366039 37 1 0 -0.405631 -3.485379 -0.613014 38 1 0 -1.054407 1.230734 -1.320749 39 1 0 -2.797409 0.069864 -2.524663 40 1 0 -5.986398 -1.439294 0.947405 41 1 0 -5.196561 -0.303443 -3.122338 42 1 0 -3.541994 2.262155 2.294082 43 1 0 3.082639 -1.341122 3.205489 44 1 0 -2.695539 4.502746 -1.113343 45 1 0 5.102661 -0.931960 2.284640 46 1 0 3.095845 -0.119966 -1.425700 47 1 0 7.237113 -0.232924 1.296025 48 1 0 5.251799 0.581235 -2.434677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065148 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708538 3.119299 4.802171 7 N 5.923237 4.725797 6.524353 2.776120 1.349364 8 N 7.145668 4.944600 6.338843 4.780480 2.188135 9 N 9.346872 12.839079 15.775456 9.535112 11.078668 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361549 2.389612 3.834599 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417233 2.905931 14 C 3.915660 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250718 9.964930 4.387511 5.647985 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133118 4.651438 21 C 5.946699 3.789753 6.065026 4.199611 1.341273 22 C 1.711199 6.000744 10.140757 5.128629 5.859895 23 C 7.488704 3.588611 1.338692 4.990521 4.983257 24 C 3.976586 7.628525 11.122762 5.182874 6.602926 25 C 7.064429 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547422 7.725020 27 C 4.970870 8.057686 11.064638 4.905014 6.688838 28 C 6.075239 9.989729 13.528781 7.469770 8.744366 29 C 6.288261 9.419999 12.285303 6.074874 7.840403 30 C 6.762082 10.311611 13.470140 7.270906 8.800221 31 C 8.186766 11.701669 14.729318 8.496097 10.037683 32 H 2.769124 2.337696 6.065938 3.302334 4.099991 33 H 3.271447 3.889746 7.435385 2.588337 2.072547 34 H 3.395932 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951426 6.934975 2.524532 5.185750 36 H 4.785606 3.907388 5.443361 3.099037 5.164637 37 H 3.825307 4.602795 7.062300 3.843017 5.932344 38 H 5.198606 4.597106 6.384811 0.976462 2.440518 39 H 6.457116 4.490757 4.496051 2.322139 3.853686 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850972 3.412641 6.090053 4.873475 2.130943 43 H 2.446807 6.810665 11.100099 6.172387 6.682421 44 H 7.999579 6.352468 7.067397 4.610143 3.128699 45 H 4.432395 8.685980 12.661082 7.041713 7.965035 46 H 4.899611 7.440500 10.142813 3.980840 6.039803 47 H 6.775534 10.845989 14.521417 8.507387 9.647206 48 H 7.111893 9.900022 12.406607 6.233199 8.151628 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954664 2.253119 0.000000 9 N 7.606857 10.686822 12.684568 0.000000 10 C 3.225047 2.970197 4.486082 10.372402 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574498 2.424895 3.605097 10.418738 1.545763 13 C 4.665273 3.410805 4.381634 11.814034 1.533404 14 C 3.019225 5.375894 7.007237 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516061 4.292825 4.648318 12.914417 2.574927 17 C 5.491363 3.696591 4.702685 12.206118 2.546351 18 C 1.376179 5.981977 7.749333 6.861573 4.432244 19 C 6.845841 5.213176 5.191361 14.210646 3.864400 20 C 6.826389 4.720846 5.237964 13.559326 3.841438 21 C 6.047906 2.196903 1.322916 12.271490 3.592772 22 C 2.313636 6.461952 7.933925 7.770539 4.805818 23 C 7.388280 5.367057 5.445429 14.481186 4.329588 24 C 2.452006 6.698606 8.599586 5.392199 5.541388 25 C 6.393928 1.322884 1.352374 11.729596 4.116152 26 C 3.740935 7.871578 9.663092 4.830547 6.827412 27 C 2.827272 6.511977 8.592554 4.832112 5.603631 28 C 4.874852 8.731713 10.591244 3.508915 7.926341 29 C 4.211897 7.523673 9.620601 3.510231 6.895701 30 C 5.068025 8.580316 10.576047 2.591131 7.960849 31 C 6.462643 9.712744 11.714645 1.162478 9.278428 32 H 3.327776 4.960949 6.080586 10.932833 2.142672 33 H 2.957524 2.728607 4.163989 9.442363 2.158854 34 H 4.052697 3.300425 3.916868 11.098566 2.193349 35 H 2.786643 5.283347 7.156324 9.301367 2.825794 36 H 4.056747 5.498585 6.956649 11.050951 2.763862 37 H 3.253728 6.380987 7.967312 10.130983 3.498647 38 H 3.779314 1.924603 4.053502 9.705146 1.932045 39 H 5.262973 3.549459 4.946776 11.503294 2.706995 40 H 7.578355 6.047561 5.742867 15.050584 4.727331 41 H 7.568411 5.299457 5.827943 13.969148 4.711577 42 H 6.398528 3.226009 2.151714 12.878662 4.001153 43 H 3.357428 7.319009 8.674756 7.741893 5.824658 44 H 7.098078 2.102355 2.148974 11.892301 4.950477 45 H 4.104284 8.276835 9.910805 5.632042 7.117898 46 H 2.445607 5.776068 7.936595 5.652445 4.823369 47 H 5.841745 9.677717 11.461564 3.490393 8.904959 48 H 4.841542 7.667904 9.824866 3.492912 7.224396 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823006 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570740 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562503 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696808 8.332072 6.600566 4.727167 27 C 5.215388 5.817250 7.052339 5.366748 4.118163 28 C 7.356755 7.825354 9.435241 7.674177 5.974062 29 C 6.577239 7.084496 8.321766 6.637835 5.503193 30 C 7.538502 7.999591 9.435860 7.695190 6.303438 31 C 8.912709 9.321953 10.734799 9.000621 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761205 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179223 3.540494 1.090952 2.740788 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407959 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912432 6.384235 5.611316 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352773 6.869953 8.599342 6.909108 4.857627 46 H 4.561163 5.220568 6.206727 4.603930 3.709168 47 H 8.296817 8.726547 10.419208 8.650242 6.871338 48 H 7.040628 7.519384 8.571974 6.966042 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287332 6.818536 4.491420 4.968078 22 C 6.653074 7.288287 1.372841 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261216 9.159367 25 C 4.869840 4.320256 7.246769 5.536080 5.045454 26 C 9.122217 9.148237 2.509674 10.487172 10.513424 27 C 8.110653 7.571619 2.480084 9.410858 8.942287 28 C 10.317354 10.141867 3.778320 11.674592 11.519788 29 C 9.431095 8.739456 3.759510 10.714061 10.099495 30 C 10.461353 9.964247 4.270471 11.783225 11.337535 31 C 11.806500 11.181526 5.699103 13.113768 12.544877 32 H 2.737056 3.849675 4.306280 3.965771 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743631 34 H 2.891707 4.126895 4.774084 4.169123 5.121120 35 H 4.555604 3.838190 4.085089 5.574609 4.989622 36 H 3.359765 2.996231 5.340806 4.140534 3.838753 37 H 4.536607 4.625542 4.294863 5.497351 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662451 4.779950 7.091269 4.347827 5.340081 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756532 4.869185 7.952470 6.317574 5.499393 45 H 9.245045 9.539783 2.743337 10.612904 10.879464 46 H 7.347865 6.611948 2.666417 8.602739 7.970698 47 H 11.248744 11.171923 4.654449 12.614968 12.548751 48 H 9.771335 8.822312 4.627364 10.999179 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035103 8.843289 0.000000 24 C 7.812734 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589196 7.941002 0.000000 26 C 8.862140 3.026626 11.096589 1.402549 9.064183 27 C 7.970247 3.773518 9.753599 1.402124 7.743849 28 C 9.899360 4.409307 12.200116 2.423994 9.888172 29 C 9.106658 4.955321 10.987201 2.424555 8.688620 30 C 10.014704 5.216017 12.155834 2.801069 9.721322 31 C 11.241166 6.621023 13.425781 4.229721 10.797880 32 H 4.930324 4.212155 4.836415 5.685530 6.023367 33 H 3.204258 3.815494 6.126466 4.642685 3.869749 34 H 2.645209 4.589948 5.111003 6.037928 4.133856 35 H 6.389542 4.861607 5.729209 4.885452 6.511148 36 H 6.128661 5.779459 4.317198 6.388264 6.558665 37 H 6.990751 4.636524 5.931934 5.352009 7.578437 38 H 3.677784 5.656133 5.121141 5.612104 3.142318 39 H 4.678434 7.270161 3.372959 7.412483 4.269609 40 H 4.999989 8.506778 2.161903 9.977064 6.282068 41 H 5.756051 9.426842 2.144175 9.832054 5.514580 42 H 1.081217 6.932735 5.129918 8.201127 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461398 44 H 3.133819 8.477068 6.176575 8.506086 1.081399 45 H 9.018553 2.730277 11.340667 2.164136 9.447429 46 H 7.359798 4.036575 8.847552 2.145799 7.026648 47 H 10.755749 5.070228 13.190914 3.407444 10.804864 48 H 9.430190 5.897187 11.140178 3.408207 8.785264 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072390 7.515526 8.387992 33 H 5.722982 4.951024 6.823967 6.188695 7.029338 34 H 7.064717 6.497807 8.284425 7.805261 8.616556 35 H 6.221861 4.672646 7.160942 5.858500 7.009831 36 H 7.681654 6.353251 8.739102 7.592272 8.704862 37 H 6.510065 5.542077 7.606029 6.792114 7.733704 38 H 6.935829 5.266492 7.790151 6.342438 7.536060 39 H 8.799229 7.013724 9.684897 8.089074 9.373512 40 H 11.144194 10.235125 12.380566 11.565753 12.578990 41 H 11.211399 9.484437 12.144830 10.563667 11.854744 42 H 9.182162 8.519806 10.299928 9.712279 10.546001 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628442 8.158900 10.340778 8.982248 10.048099 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346573 3.260659 0.000000 34 H 9.978169 2.602798 1.779958 0.000000 35 H 8.251232 3.058822 4.252121 4.736964 0.000000 36 H 9.983276 2.498964 4.712836 4.525490 1.776459 37 H 9.042125 2.476301 4.854055 4.871676 1.774444 38 H 8.703387 4.031756 2.589333 3.459932 3.477962 39 H 10.522053 4.307735 4.524259 4.585401 3.528860 40 H 13.936280 4.492662 6.144199 4.648946 6.446964 41 H 12.999041 5.794677 6.597299 6.122058 5.549818 42 H 11.818827 4.889795 3.589303 2.545015 6.822224 43 H 6.631455 5.145561 4.654394 5.370169 5.918751 44 H 11.027748 6.955231 4.763434 5.186011 7.107038 45 H 4.580329 6.837420 5.915368 7.075634 6.690409 46 H 4.597039 5.568309 4.474410 5.998677 3.809670 47 H 2.673509 8.950712 7.707116 9.120079 8.182331 48 H 2.674384 8.044785 6.687176 8.335651 6.072885 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812849 0.000000 39 H 3.147066 4.691988 2.415592 0.000000 40 H 4.946916 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507651 5.346107 4.635664 43 H 6.816073 5.598823 6.649543 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653241 7.098189 45 H 7.995462 6.727379 7.455573 9.302911 11.180914 46 H 5.518123 4.924103 4.365776 5.997849 9.479419 47 H 9.726744 8.522583 8.816978 10.741553 13.283001 48 H 7.835563 7.201549 6.436685 8.065937 11.908740 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596053 0.000000 44 H 5.778462 4.165007 9.283880 0.000000 45 H 11.649224 9.215885 2.257403 10.094268 0.000000 46 H 8.466182 7.973217 4.789499 7.416681 4.295727 47 H 13.195573 11.109036 4.704658 11.264510 2.453955 48 H 10.508270 10.125090 6.341308 8.960153 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471479252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2792 2609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000002510 -0.000001763 2 9 0.000000389 -0.000001854 -0.000000349 3 9 -0.000000152 0.000001124 0.000000355 4 8 -0.000000198 0.000001154 0.000000477 5 7 0.000000113 -0.000000897 0.000002353 6 7 0.000000150 -0.000000154 -0.000001242 7 7 -0.000000079 0.000000366 0.000003064 8 7 0.000000022 -0.000000772 0.000004402 9 7 -0.000000233 0.000001995 -0.000000639 10 6 0.000000073 0.000000099 0.000000127 11 6 0.000000111 -0.000000333 -0.000001240 12 6 0.000000161 -0.000001057 0.000001184 13 6 -0.000000044 0.000000351 0.000000164 14 6 -0.000000059 0.000000827 -0.000002265 15 6 0.000000167 -0.000000877 -0.000001291 16 6 0.000000039 -0.000000685 0.000000093 17 6 -0.000000403 0.000001577 0.000000391 18 6 0.000000189 -0.000000980 -0.000001380 19 6 0.000000134 -0.000000395 0.000000054 20 6 -0.000000368 0.000001858 0.000000585 21 6 0.000000076 -0.000001373 0.000003289 22 6 0.000000538 -0.000002238 -0.000001634 23 6 -0.000000258 0.000000886 0.000000121 24 6 0.000000122 -0.000000335 -0.000001210 25 6 -0.000000307 0.000000065 0.000004342 26 6 0.000000269 -0.000001083 -0.000001411 27 6 -0.000000144 0.000000980 -0.000000855 28 6 0.000000184 -0.000000466 -0.000001295 29 6 -0.000000263 0.000001563 -0.000000615 30 6 -0.000000025 0.000000895 -0.000000965 31 6 -0.000000521 0.000001349 -0.000000611 32 1 0.000000241 -0.000001060 -0.000001598 33 1 0.000000171 -0.000001190 0.000001167 34 1 0.000000330 -0.000002011 0.000000826 35 1 -0.000000235 0.000001647 -0.000001946 36 1 -0.000000153 0.000001263 -0.000002197 37 1 0.000000001 0.000000578 -0.000003237 38 1 -0.000000316 0.000001247 0.000001490 39 1 -0.000000461 0.000002336 0.000000703 40 1 0.000000211 -0.000001178 -0.000000206 41 1 -0.000000571 0.000002835 0.000000771 42 1 0.000000329 -0.000002418 0.000002995 43 1 0.000000652 -0.000003047 -0.000001810 44 1 -0.000000360 0.000000939 0.000005006 45 1 0.000000462 -0.000002079 -0.000001808 46 1 -0.000000250 0.000001508 -0.000000585 47 1 0.000000245 -0.000001032 -0.000001498 48 1 -0.000000492 0.000002579 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001364 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 0.000000034 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.59D-11 DEPred=-1.60D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.28857473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 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-0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.324776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706941 2.571203 2 9 0 -3.564559 -1.105287 1.741183 3 9 0 -7.000147 -1.093517 -1.430051 4 8 0 -0.861770 0.275456 -1.258452 5 7 0 -2.122280 2.034148 0.721332 6 7 0 1.547166 -1.025374 0.236492 7 7 0 -1.818810 2.733210 -0.392221 8 7 0 -3.501112 3.733192 0.724222 9 7 0 8.640319 0.951481 -1.672302 10 6 0 -1.551564 -0.214012 -0.138230 11 6 0 -0.886402 -1.566816 0.263284 12 6 0 -1.423442 0.801867 1.019768 13 6 0 -3.028294 -0.454905 -0.473744 14 6 0 -0.802950 -2.518212 -0.931484 15 6 0 0.476642 -1.387775 0.874401 16 6 0 -3.962203 -0.885162 0.468919 17 6 0 -3.505780 -0.253436 -1.770220 18 6 0 2.647594 -0.971245 1.061110 19 6 0 -5.297949 -1.106786 0.179792 20 6 0 -4.837877 -0.462847 -2.111775 21 6 0 -3.127315 2.640826 1.370069 22 6 0 2.399823 -1.308883 2.368513 23 6 0 -5.713314 -0.886413 -1.124664 24 6 0 3.942185 -0.567591 0.494665 25 6 0 -2.675481 3.740226 -0.346852 26 6 0 5.121653 -0.596213 1.253072 27 6 0 4.007522 -0.140539 -0.839243 28 6 0 6.330160 -0.206314 0.701546 29 6 0 5.211320 0.251003 -1.402086 30 6 0 6.381955 0.221173 -0.632879 31 6 0 7.627006 0.623744 -1.206316 32 1 0 -1.531050 -2.011382 1.027995 33 1 0 -0.364650 1.030343 1.166938 34 1 0 -1.837349 0.404591 1.946580 35 1 0 -0.144506 -2.104999 -1.696914 36 1 0 -1.793004 -2.678387 -1.366023 37 1 0 -0.405660 -3.485410 -0.612978 38 1 0 -1.054404 1.230697 -1.320787 39 1 0 -2.797417 0.069817 -2.524673 40 1 0 -5.986400 -1.439256 0.947439 41 1 0 -5.196577 -0.303483 -3.122328 42 1 0 -3.541937 2.262205 2.294064 43 1 0 3.082640 -1.341159 3.205486 44 1 0 -2.695501 4.502728 -1.113411 45 1 0 5.102682 -0.932141 2.284589 46 1 0 3.095802 -0.119792 -1.425638 47 1 0 7.237128 -0.233062 1.295987 48 1 0 5.251749 0.581449 -2.434604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602973 4.267239 6.291519 0.000000 5 N 5.065176 3.602265 6.180965 2.932819 0.000000 6 N 2.560107 5.329185 8.708535 3.119293 4.802143 7 N 5.923268 4.725792 6.524354 2.776119 1.349364 8 N 7.145694 4.944605 6.338869 4.780487 2.188135 9 N 9.346869 12.839050 15.775452 9.535092 11.078592 10 C 3.854561 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662789 2.956697 6.379164 2.404760 1.447742 13 C 5.009924 2.369911 4.134969 2.417234 2.905934 14 C 3.915646 4.094629 6.378368 2.813352 5.019603 15 C 1.747745 4.142754 7.829397 3.017738 4.299695 16 C 5.223073 1.351011 3.588677 3.734104 3.459971 17 C 6.249390 3.613731 3.609994 2.744526 3.654442 18 C 2.535796 6.250705 9.964926 4.387513 5.647968 19 C 6.529317 2.332935 2.342915 4.864034 4.499290 20 C 7.394563 4.108449 2.353275 4.133120 4.651446 21 C 5.946723 3.789759 6.065049 4.199618 1.341273 22 C 1.711199 6.000736 10.140755 5.128644 5.859904 23 C 7.488703 3.588611 1.338691 4.990523 4.983262 24 C 3.976586 7.628507 11.122759 5.182869 6.602890 25 C 7.064459 5.350640 6.575799 4.015618 2.087523 26 C 4.701109 8.714797 12.425156 6.547435 7.725032 27 C 4.970869 8.057651 11.064629 4.904977 6.688732 28 C 6.075238 9.989718 13.528782 7.469776 8.744359 29 C 6.288259 9.419963 12.285294 6.074837 7.840293 30 C 6.762080 10.311586 13.470136 7.270890 8.800158 31 C 8.186764 11.701642 14.729313 8.496078 10.037612 32 H 2.769122 2.337692 6.065928 3.302333 4.099989 33 H 3.271478 3.889741 7.435386 2.588339 2.072548 34 H 3.395955 2.303296 6.348264 3.352709 2.058610 35 H 4.378556 4.951433 6.934993 2.524536 5.185753 36 H 4.785596 3.907400 5.443368 3.099026 5.164636 37 H 3.825283 4.602793 7.062296 3.843019 5.932343 38 H 5.198634 4.597104 6.384808 0.976462 2.440521 39 H 6.457126 4.490757 4.496052 2.322140 3.853694 40 H 6.932516 2.570385 2.607620 5.836782 5.200681 41 H 8.350056 5.192312 2.596309 4.753920 5.448811 42 H 5.850990 3.412652 6.090085 4.873483 2.130944 43 H 2.446808 6.810658 11.100096 6.172403 6.682433 44 H 7.999609 6.352464 7.067404 4.610144 3.128698 45 H 4.432394 8.685985 12.661085 7.041741 7.965094 46 H 4.899609 7.440454 10.142798 3.980772 6.039645 47 H 6.775535 10.845986 14.521421 8.507402 9.647227 48 H 7.111892 9.899978 12.406595 6.233144 8.151477 6 7 8 9 10 6 N 0.000000 7 N 5.084490 0.000000 8 N 6.954635 2.253120 0.000000 9 N 7.606857 10.686747 12.684463 0.000000 10 C 3.225035 2.970194 4.486088 10.372378 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574471 2.424895 3.605097 10.418681 1.545763 13 C 4.665266 3.410803 4.381648 11.814017 1.533405 14 C 3.019235 5.375892 7.007246 10.087761 2.549316 15 C 1.297799 4.884255 6.486091 8.865858 2.552794 16 C 5.516052 4.292821 4.648331 12.914397 2.574928 17 C 5.491361 3.696594 4.702708 12.206111 2.546352 18 C 1.376179 5.981967 7.749310 6.861572 4.432240 19 C 6.845834 5.213174 5.191379 14.210631 3.864400 20 C 6.826388 4.720849 5.237992 13.559323 3.841439 21 C 6.047875 2.196904 1.322915 12.271395 3.592779 22 C 2.313636 6.461968 7.933929 7.770535 4.805825 23 C 7.388276 5.367057 5.445454 14.481179 4.329588 24 C 2.452006 6.698576 8.599541 5.392197 5.541376 25 C 6.393902 1.322885 1.352374 11.729503 4.116153 26 C 3.740932 7.871600 9.663100 4.830546 6.827417 27 C 2.827276 6.511867 8.592427 4.832112 5.603593 28 C 4.874851 8.731715 10.591229 3.508914 7.926340 29 C 4.211900 7.523557 9.620462 3.510231 6.895663 30 C 5.068024 8.580257 10.575964 2.591130 7.960828 31 C 6.462642 9.712675 11.714549 1.162479 9.278405 32 H 3.327778 4.960945 6.080588 10.932836 2.142671 33 H 2.957489 2.728611 4.163987 9.442297 2.158854 34 H 4.052671 3.300425 3.916868 11.098510 2.193348 35 H 2.786647 5.283350 7.156338 9.301388 2.825798 36 H 4.056753 5.498577 6.956659 11.050972 2.763858 37 H 3.253753 6.380985 7.967318 10.131037 3.498646 38 H 3.779305 1.924604 4.053508 9.705111 1.932045 39 H 5.262972 3.549463 4.946800 11.503290 2.706994 40 H 7.578348 6.047559 5.742882 15.050567 4.727332 41 H 7.568412 5.299462 5.827975 13.969151 4.711577 42 H 6.398496 3.226009 2.151713 12.878564 4.001161 43 H 3.357429 7.319030 8.674762 7.741887 5.824667 44 H 7.098054 2.102354 2.148974 11.892205 4.950476 45 H 4.104277 8.276906 9.910871 5.632042 7.117918 46 H 2.445614 5.775897 7.936413 5.652445 4.823309 47 H 5.841742 9.677749 11.461583 3.490391 8.904967 48 H 4.841546 7.667739 9.824675 3.492912 7.224345 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902754 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822154 4.485575 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440605 5.902380 4.274319 2.218421 19 C 4.436254 4.400036 2.450182 4.840669 5.823001 20 C 4.740655 4.802544 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604581 6.108641 5.428059 22 C 3.911239 4.570747 6.186449 4.755020 2.436641 23 C 5.068375 5.084474 2.796288 5.178007 6.524046 24 C 4.936318 5.562473 7.038330 5.324954 3.581464 25 C 5.633628 3.474076 4.211853 6.558675 6.141965 26 C 6.165912 6.696815 8.332076 6.600552 4.727165 27 C 5.215393 5.817166 7.052313 5.366794 4.118165 28 C 7.356753 7.825346 9.435241 7.674173 5.974061 29 C 6.577243 7.084412 8.321740 6.637881 5.503195 30 C 7.538503 7.999542 9.435846 7.695210 6.303438 31 C 8.912710 9.321899 10.734783 9.000644 7.713838 32 H 1.094529 2.815318 2.630509 2.150945 2.107915 33 H 2.798937 1.093116 3.463062 4.145808 2.576944 34 H 2.761201 1.090013 2.831087 4.230367 3.117161 35 H 2.163891 4.179223 3.540506 1.090952 2.740784 36 H 2.170751 4.235651 2.695547 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777447 3.744242 39 H 3.755429 3.871274 2.129541 3.635112 4.939407 40 H 5.147263 5.084136 3.426236 5.618064 6.463659 41 H 5.624587 5.710980 3.426277 5.385979 7.023883 42 H 5.083044 2.871313 3.912452 6.384246 5.611307 43 H 4.945783 5.447449 7.187885 5.796360 3.496764 44 H 6.481318 4.457012 5.009796 7.273819 6.979392 45 H 6.352764 6.869997 8.599356 6.909070 4.857621 46 H 4.561171 5.220444 6.206686 4.604006 3.709172 47 H 8.296813 8.726560 10.419215 8.650225 6.871336 48 H 7.040635 7.519272 8.571938 6.966107 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811439 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733859 4.287354 6.818511 4.491437 4.968103 22 C 6.653072 7.288293 1.372841 8.005438 8.554125 23 C 2.367678 2.385499 8.642314 1.386613 1.385708 24 C 7.910807 7.791058 1.469612 9.261207 9.159366 25 C 4.869841 4.320267 7.246754 5.536084 5.045466 26 C 9.122216 9.148245 2.509674 10.487170 10.513430 27 C 8.110627 7.571603 2.480084 9.410838 8.942277 28 C 10.317349 10.141872 3.778319 11.674588 11.519794 29 C 9.431068 8.739440 3.759510 10.714040 10.099485 30 C 10.461336 9.964241 4.270470 11.783212 11.337533 31 C 11.806481 11.181519 5.699101 13.113753 12.544874 32 H 2.737050 3.849667 4.306281 3.965762 4.815726 33 H 4.135067 4.487949 3.618172 5.466189 5.743635 34 H 2.891703 4.126895 4.774065 4.169119 5.121119 35 H 4.555617 3.838205 4.085085 5.574624 4.989640 36 H 3.359776 2.996225 5.340808 4.140545 3.838752 37 H 4.536606 4.625539 4.294876 5.497348 5.570174 38 H 4.016865 2.900670 4.922070 5.071809 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662472 4.779975 7.091239 4.347854 5.340111 43 H 7.571429 8.327549 2.219110 8.913138 9.580151 44 H 5.756532 4.869193 7.952458 6.317575 5.499403 45 H 9.245053 9.539798 2.743335 10.612907 10.879475 46 H 7.347828 6.611920 2.666417 8.602710 7.970679 47 H 11.248746 11.171934 4.654449 12.614969 12.548760 48 H 9.771300 8.822287 4.627364 10.999152 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035126 8.843288 0.000000 24 C 7.812689 2.537656 9.795536 0.000000 25 C 2.088218 7.656723 5.589205 7.940966 0.000000 26 C 8.862144 3.026626 11.096592 1.402549 9.064202 27 C 7.970129 3.773515 9.753586 1.402124 7.743728 28 C 9.899342 4.409307 12.200117 2.423994 9.888169 29 C 9.106532 4.955318 10.987188 2.424555 8.688488 30 C 10.014627 5.216014 12.155827 2.801068 9.721250 31 C 11.241077 6.621019 13.425773 4.229720 10.797795 32 H 4.930327 4.212156 4.836406 5.685532 6.023365 33 H 3.204253 3.815503 6.126467 4.642647 3.869750 34 H 2.645208 4.589950 5.111001 6.037897 4.133855 35 H 6.389553 4.861595 5.729227 4.885456 6.511156 36 H 6.128672 5.779455 4.317204 6.388271 6.558664 37 H 6.990755 4.636517 5.931930 5.352037 7.578439 38 H 3.677789 5.656154 5.121139 5.612095 3.142320 39 H 4.678454 7.270170 3.372959 7.412485 4.269623 40 H 5.000005 8.506772 2.161903 9.977053 6.282070 41 H 5.756077 9.426847 2.144175 9.832057 5.514596 42 H 1.081217 6.932728 5.129949 8.201077 3.147972 43 H 7.601875 1.080651 9.814571 2.947164 8.461415 44 H 3.133818 8.477083 6.176582 8.506052 1.081398 45 H 9.018609 2.730280 11.340673 2.164135 9.447503 46 H 7.359632 4.036571 8.847531 2.145799 7.026466 47 H 10.755761 5.070229 13.190919 3.407444 10.804895 48 H 9.430021 5.897183 11.140160 3.408206 8.785076 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805279 6.136971 8.072389 7.515533 8.387995 33 H 5.722991 4.950921 6.823957 6.188594 7.029280 34 H 7.064720 6.497730 8.284414 7.805183 8.616508 35 H 6.221839 4.672691 7.160930 5.858544 7.009846 36 H 7.681640 6.353288 8.739096 7.592310 8.704878 37 H 6.510053 5.542160 7.606032 6.792197 7.733749 38 H 6.935851 5.266429 7.790162 6.342373 7.536033 39 H 8.799240 7.013710 9.684906 8.089060 9.373509 40 H 11.144190 10.235105 12.380560 11.565732 12.578976 41 H 11.211408 9.484433 12.144839 10.563663 11.854747 42 H 9.182157 8.519690 10.299903 9.712155 10.545920 43 H 2.919665 4.319343 4.254877 5.319397 5.297113 44 H 9.628465 8.158776 10.340779 8.982111 10.048026 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872740 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346510 3.260657 0.000000 34 H 9.978116 2.602795 1.779958 0.000000 35 H 8.251250 3.058822 4.252115 4.736961 0.000000 36 H 9.983295 2.498967 4.712830 4.525490 1.776459 37 H 9.042175 2.476298 4.854051 4.871671 1.774445 38 H 8.703354 4.031755 2.589340 3.459934 3.477967 39 H 10.522049 4.307728 4.524264 4.585401 3.528873 40 H 13.936264 4.492656 6.144198 4.648943 6.446979 41 H 12.999043 5.794668 6.597303 6.122059 5.549836 42 H 11.818735 4.889800 3.589296 2.545014 6.822236 43 H 6.631449 5.145562 4.654407 5.370175 5.918737 44 H 11.027661 6.955228 4.763436 5.186010 7.107046 45 H 4.580329 6.837411 5.915421 7.075672 6.690362 46 H 4.597038 5.568320 4.474258 5.998567 3.809755 47 H 2.673508 8.950709 7.707131 9.120088 8.182306 48 H 2.674384 8.044795 6.687044 8.335548 6.072953 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978507 4.812851 0.000000 39 H 3.147052 4.691984 2.415591 0.000000 40 H 4.946931 6.145430 6.049635 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500502 4.298465 42 H 6.392531 7.163952 4.507658 5.346129 4.635689 43 H 6.816068 5.598814 6.649566 8.330705 9.346437 44 H 7.242011 8.324912 3.666386 4.653251 7.098189 45 H 7.995426 6.727326 7.455623 9.302929 11.180915 46 H 5.518187 4.924230 4.365664 5.997821 9.479391 47 H 9.726726 8.522566 8.817006 10.741568 13.282999 48 H 7.835620 7.201662 6.436589 8.065913 11.908713 41 42 43 44 45 41 H 0.000000 42 H 6.217547 0.000000 43 H 10.472031 7.596048 0.000000 44 H 5.778476 4.165007 9.283900 0.000000 45 H 11.649236 9.215930 2.257414 10.094349 0.000000 46 H 8.466170 7.973059 4.789491 7.416493 4.295726 47 H 13.195585 11.109039 4.704661 11.264547 2.453957 48 H 10.508262 10.124927 6.341299 8.959953 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478146951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3075 371. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000607 -0.000002539 -0.000001620 2 9 0.000000278 -0.000001893 -0.000000249 3 9 -0.000000410 0.000001096 0.000000233 4 8 -0.000000412 0.000001257 0.000000625 5 7 0.000000244 -0.000000665 0.000002694 6 7 -0.000000141 -0.000000321 -0.000000985 7 7 -0.000000779 0.000000208 0.000003180 8 7 -0.000000041 -0.000001041 0.000004105 9 7 -0.000000596 0.000001847 -0.000000512 10 6 -0.000000145 -0.000000046 0.000000314 11 6 0.000000224 -0.000000251 -0.000001432 12 6 0.000000176 -0.000001175 0.000000987 13 6 -0.000000004 0.000000323 0.000000273 14 6 -0.000000128 0.000001013 -0.000002108 15 6 0.000000367 -0.000000785 -0.000001624 16 6 0.000000411 -0.000000516 -0.000000125 17 6 -0.000000287 0.000001613 0.000000504 18 6 0.000000520 -0.000000889 -0.000001291 19 6 -0.000000346 -0.000000420 -0.000000336 20 6 -0.000000358 0.000001875 0.000000459 21 6 0.000000219 -0.000001686 0.000003211 22 6 0.000000349 -0.000002250 -0.000001794 23 6 0.000000130 0.000000839 0.000000686 24 6 0.000000005 -0.000000430 -0.000001255 25 6 0.000000232 0.000000623 0.000004124 26 6 0.000000171 -0.000000976 -0.000001618 27 6 -0.000000137 0.000000885 -0.000000559 28 6 -0.000000004 -0.000000454 -0.000001441 29 6 -0.000000256 0.000001528 -0.000000618 30 6 -0.000000256 0.000000769 -0.000000768 31 6 0.000000256 0.000001652 -0.000000916 32 1 0.000000326 -0.000001191 -0.000001573 33 1 0.000000204 -0.000001136 0.000001146 34 1 0.000000369 -0.000001982 0.000000886 35 1 -0.000000244 0.000001608 -0.000001962 36 1 -0.000000194 0.000001201 -0.000002241 37 1 0.000000079 0.000000517 -0.000003312 38 1 -0.000000232 0.000001174 0.000001528 39 1 -0.000000496 0.000002372 0.000000625 40 1 0.000000322 -0.000001168 -0.000000156 41 1 -0.000000535 0.000002852 0.000000782 42 1 0.000000335 -0.000002421 0.000003032 43 1 0.000000646 -0.000003027 -0.000001775 44 1 -0.000000460 0.000001043 0.000005022 45 1 0.000000475 -0.000002077 -0.000001678 46 1 -0.000000282 0.000001502 -0.000000672 47 1 0.000000259 -0.000001018 -0.000001458 48 1 -0.000000463 0.000002564 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005022 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000081 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -4.64D-11 DEPred=-2.32D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.70370918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50678 0.49322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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-3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.006860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706916 2.571205 2 9 0 -3.564564 -1.105306 1.741175 3 9 0 -7.000140 -1.093520 -1.430073 4 8 0 -0.861770 0.275476 -1.258437 5 7 0 -2.122297 2.034147 0.721352 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818822 2.733221 -0.392192 8 7 0 -3.501146 3.733177 0.724240 9 7 0 8.640333 0.951434 -1.672322 10 6 0 -1.551565 -0.214005 -0.138221 11 6 0 -0.886397 -1.566808 0.263282 12 6 0 -1.423453 0.801867 1.019783 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802943 -2.518196 -0.931492 15 6 0 0.476646 -1.387765 0.874400 16 6 0 -3.962204 -0.885171 0.468912 17 6 0 -3.505775 -0.253421 -1.770219 18 6 0 2.647599 -0.971236 1.061109 19 6 0 -5.297948 -1.106798 0.179777 20 6 0 -4.837869 -0.462834 -2.111782 21 6 0 -3.127346 2.640809 1.370082 22 6 0 2.399824 -1.308861 2.368514 23 6 0 -5.713308 -0.886414 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675501 3.740229 -0.346824 26 6 0 5.121652 -0.596173 1.253080 27 6 0 4.007538 -0.140591 -0.839262 28 6 0 6.330161 -0.206285 0.701551 29 6 0 5.211337 0.250940 -1.402110 30 6 0 6.381966 0.221149 -0.632891 31 6 0 7.627019 0.623708 -1.206332 32 1 0 -1.531043 -2.011384 1.027991 33 1 0 -0.364663 1.030349 1.166959 34 1 0 -1.837361 0.404583 1.946592 35 1 0 -0.144506 -2.104971 -1.696923 36 1 0 -1.792997 -2.678377 -1.366028 37 1 0 -0.405642 -3.485393 -0.612995 38 1 0 -1.054404 1.230717 -1.320764 39 1 0 -2.797411 0.069842 -2.524666 40 1 0 -5.986399 -1.439277 0.947419 41 1 0 -5.196565 -0.303461 -3.122334 42 1 0 -3.541975 2.262177 2.294069 43 1 0 3.082640 -1.341133 3.205489 44 1 0 -2.695521 4.502737 -1.113377 45 1 0 5.102674 -0.932057 2.284612 46 1 0 3.095823 -0.119873 -1.425667 47 1 0 7.237123 -0.233002 1.296002 48 1 0 5.251773 0.581345 -2.434641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065160 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119296 4.802160 7 N 5.923249 4.725797 6.524354 2.776119 1.349364 8 N 7.145680 4.944602 6.338850 4.780482 2.188135 9 N 9.346870 12.839068 15.775453 9.535102 11.078635 10 C 3.854552 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964929 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651440 21 C 5.946711 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128634 5.859899 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122760 5.182871 6.602911 25 C 7.064442 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547429 7.725031 27 C 4.970869 8.057670 11.064632 4.904994 6.688787 28 C 6.075239 9.989727 13.528781 7.469773 8.744368 29 C 6.288260 9.419983 12.285297 6.074855 7.840351 30 C 6.762081 10.311602 13.470137 7.270898 8.800194 31 C 8.186765 11.701659 14.729315 8.496088 10.037653 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271459 3.889745 7.435385 2.588338 2.072547 34 H 3.395943 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951428 6.934980 2.524533 5.185750 36 H 4.785601 3.907392 5.443363 3.099033 5.164636 37 H 3.825297 4.602795 7.062299 3.843017 5.932344 38 H 5.198616 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932521 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850983 3.412644 6.090061 4.873477 2.130944 43 H 2.446807 6.810665 11.100099 6.172392 6.682426 44 H 7.999591 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685986 12.661085 7.041727 7.965071 46 H 4.899610 7.440479 10.142804 3.980804 6.039724 47 H 6.775534 10.845992 14.521419 8.507395 9.647223 48 H 7.111892 9.900002 12.406599 6.233171 8.151554 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686788 12.684523 0.000000 10 C 3.225042 2.970196 4.486084 10.372392 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574487 2.424895 3.605098 10.418714 1.545763 13 C 4.665270 3.410805 4.381638 11.814026 1.533405 14 C 3.019229 5.375893 7.007239 10.087746 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648322 12.914408 2.574927 17 C 5.491362 3.696592 4.702691 12.206113 2.546351 18 C 1.376179 5.981972 7.749325 6.861572 4.432242 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826388 4.720847 5.237972 13.559322 3.841439 21 C 6.047894 2.196903 1.322916 12.271450 3.592774 22 C 2.313636 6.461957 7.933929 7.770537 4.805821 23 C 7.388278 5.367058 5.445436 14.481182 4.329588 24 C 2.452006 6.698592 8.599568 5.392198 5.541382 25 C 6.393917 1.322884 1.352374 11.729554 4.116153 26 C 3.740933 7.871592 9.663104 4.830547 6.827415 27 C 2.827274 6.511922 8.592493 4.832112 5.603612 28 C 4.874851 8.731718 10.591245 3.508915 7.926341 29 C 4.211899 7.523616 9.620535 3.510231 6.895682 30 C 5.068025 8.580289 10.576012 2.591131 7.960840 31 C 6.462643 9.712713 11.714605 1.162478 9.278418 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442335 2.158854 34 H 4.052688 3.300425 3.916868 11.098543 2.193348 35 H 2.786645 5.283347 7.156328 9.301377 2.825795 36 H 4.056749 5.498582 6.956652 11.050960 2.763861 37 H 3.253737 6.380986 7.967313 10.131005 3.498647 38 H 3.779308 1.924603 4.053503 9.705129 1.932045 39 H 5.262972 3.549460 4.946782 11.503290 2.706995 40 H 7.578353 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299459 5.827952 13.969147 4.711577 42 H 6.398516 3.226009 2.151714 12.878623 4.001155 43 H 3.357428 7.319016 8.674759 7.741890 5.824661 44 H 7.098068 2.102355 2.148974 11.892256 4.950476 45 H 4.104280 8.276875 9.910847 5.632042 7.117909 46 H 2.445611 5.775980 7.936504 5.652445 4.823338 47 H 5.841743 9.677738 11.461583 3.490392 8.904965 48 H 4.841544 7.667821 9.824773 3.492912 7.224371 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566687 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902383 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840665 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562491 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696816 8.332075 6.600557 4.727166 27 C 5.215391 5.817210 7.052326 5.366771 4.118164 28 C 7.356753 7.825355 9.435242 7.674173 5.974061 29 C 6.577241 7.084457 8.321753 6.637858 5.503194 30 C 7.538502 7.999571 9.435854 7.695199 6.303438 31 C 8.912710 9.321930 10.734792 9.000631 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871314 3.912438 6.384238 5.611314 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869980 8.599351 6.909086 4.857623 46 H 4.561167 5.220507 6.206706 4.603969 3.709170 47 H 8.296814 8.726559 10.419213 8.650231 6.871337 48 H 7.040631 7.519330 8.571955 6.966075 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146038 2.424377 0.000000 21 C 3.733849 4.287338 6.818528 4.491424 4.968085 22 C 6.653074 7.288290 1.372840 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791057 1.469612 9.261213 9.159365 25 C 4.869841 4.320260 7.246763 5.536082 5.045458 26 C 9.122219 9.148241 2.509674 10.487172 10.513427 27 C 8.110641 7.571610 2.480084 9.410848 8.942280 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431083 8.739446 3.759510 10.714051 10.099488 30 C 10.461346 9.964243 4.270470 11.783220 11.337533 31 C 11.806492 11.181522 5.699102 13.113761 12.544874 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891706 4.126895 4.774078 4.169121 5.121119 35 H 4.555608 3.838194 4.085088 5.574614 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662457 4.779956 7.091260 4.347834 5.340089 43 H 7.571432 8.327545 2.219110 8.913142 9.580149 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245052 9.539790 2.743335 10.612908 10.879470 46 H 7.347846 6.611932 2.666417 8.602724 7.970687 47 H 11.248747 11.171928 4.654449 12.614971 12.548755 48 H 9.771318 8.822298 4.627364 10.999165 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812717 2.537657 9.795538 0.000000 25 C 2.088218 7.656716 5.589199 7.940986 0.000000 26 C 8.862150 3.026626 11.096591 1.402549 9.064197 27 C 7.970191 3.773517 9.753592 1.402124 7.743789 28 C 9.899360 4.409307 12.200116 2.423994 9.888176 29 C 9.106600 4.955319 10.987193 2.424555 8.688555 30 C 10.014673 5.216015 12.155830 2.801069 9.721289 31 C 11.241129 6.621021 13.425776 4.229720 10.797842 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204257 3.815498 6.126466 4.642670 3.869750 34 H 2.645209 4.589950 5.111002 6.037917 4.133856 35 H 6.389545 4.861603 5.729215 4.885455 6.511149 36 H 6.128664 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352019 7.578437 38 H 3.677784 5.656140 5.121141 5.612098 3.142318 39 H 4.678439 7.270164 3.372959 7.412482 4.269613 40 H 4.999993 8.506777 2.161903 9.977060 6.282069 41 H 5.756058 9.426843 2.144175 9.832054 5.514585 42 H 1.081217 6.932735 5.129926 8.201109 3.147972 43 H 7.601875 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477073 6.176578 8.506070 1.081398 45 H 9.018591 2.730279 11.340671 2.164135 9.447472 46 H 7.359716 4.036573 8.847540 2.145799 7.026555 47 H 10.755766 5.070228 13.190917 3.407444 10.804886 48 H 9.430109 5.897185 11.140167 3.408207 8.785170 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722992 4.950975 6.823968 6.188648 7.029314 34 H 7.064724 6.497771 8.284425 7.805226 8.616537 35 H 6.221849 4.672669 7.160936 5.858523 7.009838 36 H 7.681645 6.353270 8.739097 7.592292 8.704870 37 H 6.510054 5.542116 7.606025 6.792152 7.733722 38 H 6.935839 5.266458 7.790156 6.342404 7.536046 39 H 8.799233 7.013714 9.684900 8.089065 9.373508 40 H 11.144194 10.235116 12.380565 11.565743 12.578985 41 H 11.211402 9.484432 12.144833 10.563662 11.854743 42 H 9.182170 8.519753 10.299926 9.712223 10.545970 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628457 8.158837 10.340783 8.982179 10.048066 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346547 3.260658 0.000000 34 H 9.978148 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252119 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525490 1.776459 37 H 9.042146 2.476301 4.854054 4.871675 1.774444 38 H 8.703371 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307733 4.524261 4.585401 3.528863 40 H 13.936274 4.492661 6.144198 4.648945 6.446969 41 H 12.999040 5.794675 6.597300 6.122058 5.549823 42 H 11.818791 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654399 5.370173 5.918747 44 H 11.027708 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915400 7.075659 6.690385 46 H 4.597038 5.568315 4.474336 5.998624 3.809714 47 H 2.673509 8.950709 7.707130 9.120089 8.182317 48 H 2.674384 8.044790 6.687113 8.335602 6.072920 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946921 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163949 4.507653 5.346113 4.635670 43 H 6.816071 5.598820 6.649550 8.330698 9.346443 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995442 6.727347 7.455598 9.302919 11.180917 46 H 5.518157 4.924166 4.365717 5.997832 9.479405 47 H 9.726733 8.522568 8.816992 10.741559 13.283002 48 H 7.835593 7.201603 6.436636 8.065922 11.908727 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596055 0.000000 44 H 5.778467 4.165007 9.283887 0.000000 45 H 11.649229 9.215920 2.257409 10.094313 0.000000 46 H 8.466173 7.973140 4.789495 7.416584 4.295727 47 H 13.195577 11.109050 4.704660 11.264534 2.453956 48 H 10.508263 10.125013 6.341303 8.960052 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474786087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2880. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3392 3211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2880. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3361 2813. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002502 -0.000001727 2 9 0.000000338 -0.000001836 -0.000000454 3 9 -0.000000316 0.000001105 0.000000290 4 8 -0.000000252 0.000001219 0.000000538 5 7 -0.000000021 -0.000000789 0.000002559 6 7 -0.000000003 -0.000000206 -0.000001248 7 7 -0.000000143 0.000000207 0.000003141 8 7 0.000000034 -0.000000903 0.000004439 9 7 -0.000000334 0.000001960 -0.000000598 10 6 -0.000000106 0.000000043 0.000000138 11 6 0.000000094 -0.000000319 -0.000001273 12 6 0.000000133 -0.000001063 0.000001134 13 6 -0.000000188 0.000000283 0.000000279 14 6 -0.000000097 0.000000870 -0.000002216 15 6 0.000000213 -0.000000852 -0.000001390 16 6 0.000000255 -0.000000597 -0.000000072 17 6 -0.000000210 0.000001572 0.000000620 18 6 0.000000238 -0.000000953 -0.000001277 19 6 0.000000149 -0.000000391 0.000000041 20 6 -0.000000336 0.000001892 0.000000451 21 6 0.000000225 -0.000001502 0.000003207 22 6 0.000000453 -0.000002289 -0.000001611 23 6 -0.000000187 0.000000844 0.000000371 24 6 0.000000098 -0.000000363 -0.000001213 25 6 -0.000000286 0.000000306 0.000004217 26 6 0.000000399 -0.000001050 -0.000001424 27 6 -0.000000106 0.000001004 -0.000000905 28 6 0.000000168 -0.000000404 -0.000001528 29 6 -0.000000076 0.000001575 -0.000000541 30 6 -0.000000067 0.000000853 -0.000000890 31 6 -0.000000504 0.000001369 -0.000000611 32 1 0.000000281 -0.000001081 -0.000001615 33 1 0.000000185 -0.000001173 0.000001161 34 1 0.000000364 -0.000001980 0.000000808 35 1 -0.000000231 0.000001635 -0.000001956 36 1 -0.000000140 0.000001248 -0.000002202 37 1 0.000000026 0.000000560 -0.000003259 38 1 -0.000000279 0.000001215 0.000001467 39 1 -0.000000486 0.000002344 0.000000658 40 1 0.000000221 -0.000001171 -0.000000212 41 1 -0.000000588 0.000002842 0.000000734 42 1 0.000000370 -0.000002388 0.000002928 43 1 0.000000655 -0.000003047 -0.000001800 44 1 -0.000000376 0.000000970 0.000004996 45 1 0.000000446 -0.000002088 -0.000001768 46 1 -0.000000303 0.000001501 -0.000000606 47 1 0.000000199 -0.000001036 -0.000001501 48 1 -0.000000507 0.000002565 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001364 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 0.000000042 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 4.82D-11 DEPred=-2.01D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.27378562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54140 0.45860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 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1.98247 -0.00000 0.00000 -0.00000 0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 -0.00000 0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 0.00000 2.04264 A41 2.15814 0.00000 -0.00000 0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 0.00000 2.13385 A43 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 -0.00000 0.00000 2.07629 A47 2.20633 0.00000 -0.00000 0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 0.00000 -0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 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A73 2.07279 -0.00000 -0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 0.00000 2.10082 A75 2.09120 0.00000 -0.00000 0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D4 3.13353 0.00000 -0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 -0.00000 0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 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0.00000 0.00473 D25 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98516 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82146 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 -0.00000 0.00000 1.17939 D37 -2.93754 -0.00000 0.00000 -0.00000 0.00000 -2.93753 D38 -0.88864 0.00000 0.00000 -0.00000 0.00000 -0.88864 D39 1.16920 -0.00000 -0.00000 -0.00000 -0.00000 1.16920 D40 -0.91525 0.00000 -0.00000 0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 -0.00000 0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 -0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 -0.00000 0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 0.00000 0.05564 D50 1.13172 0.00000 -0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 -0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 -0.00000 0.00000 1.02341 D60 -3.11751 0.00000 0.00000 -0.00000 0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 0.00000 1.06367 D62 -1.02609 0.00000 0.00000 -0.00000 0.00000 -1.02609 D63 1.92640 0.00000 0.00001 -0.00000 0.00001 1.92641 D64 -1.24223 0.00000 0.00001 -0.00000 0.00001 -1.24222 D65 -2.17898 0.00000 0.00001 -0.00000 0.00001 -2.17897 D66 0.93558 0.00000 0.00001 -0.00000 0.00001 0.93558 D67 -0.11184 0.00000 0.00001 -0.00000 0.00001 -0.11183 D68 3.00271 0.00000 0.00001 -0.00000 0.00001 3.00272 D69 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D71 3.13618 0.00000 -0.00000 0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D74 0.00750 0.00000 -0.00000 0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 -0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 -0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04981 0.00000 0.00001 0.00000 0.00002 -3.04979 D90 0.09233 0.00000 0.00001 0.00000 0.00002 0.09235 D91 0.09602 0.00000 0.00002 0.00000 0.00002 0.09604 D92 -3.04502 0.00000 0.00002 0.00000 0.00002 -3.04500 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 -0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.968596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706926 2.571205 2 9 0 -3.564562 -1.105298 1.741179 3 9 0 -7.000143 -1.093518 -1.430063 4 8 0 -0.861770 0.275467 -1.258443 5 7 0 -2.122289 2.034147 0.721343 6 7 0 1.547169 -1.025373 0.236491 7 7 0 -1.818816 2.733216 -0.392205 8 7 0 -3.501133 3.733182 0.724229 9 7 0 8.640327 0.951455 -1.672314 10 6 0 -1.551565 -0.214009 -0.138224 11 6 0 -0.886399 -1.566812 0.263283 12 6 0 -1.423448 0.801867 1.019777 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802946 -2.518203 -0.931489 15 6 0 0.476645 -1.387769 0.874401 16 6 0 -3.962204 -0.885167 0.468916 17 6 0 -3.505777 -0.253427 -1.770219 18 6 0 2.647597 -0.971240 1.061110 19 6 0 -5.297949 -1.106792 0.179784 20 6 0 -4.837873 -0.462839 -2.111778 21 6 0 -3.127335 2.640815 1.370074 22 6 0 2.399823 -1.308869 2.368514 23 6 0 -5.713311 -0.886413 -1.124671 24 6 0 3.942188 -0.567592 0.494663 25 6 0 -2.675492 3.740227 -0.346838 26 6 0 5.121653 -0.596194 1.253075 27 6 0 4.007530 -0.140565 -0.839252 28 6 0 6.330161 -0.206301 0.701548 29 6 0 5.211329 0.250971 -1.402098 30 6 0 6.381961 0.221160 -0.632886 31 6 0 7.627014 0.623724 -1.206325 32 1 0 -1.531045 -2.011384 1.027993 33 1 0 -0.364657 1.030347 1.166949 34 1 0 -1.837355 0.404587 1.946587 35 1 0 -0.144508 -2.104982 -1.696920 36 1 0 -1.793000 -2.678383 -1.366025 37 1 0 -0.405647 -3.485400 -0.612989 38 1 0 -1.054403 1.230708 -1.320773 39 1 0 -2.797413 0.069831 -2.524668 40 1 0 -5.986400 -1.439267 0.947429 41 1 0 -5.196570 -0.303470 -3.122331 42 1 0 -3.541961 2.262188 2.294064 43 1 0 3.082640 -1.341142 3.205489 44 1 0 -2.695512 4.502733 -1.113394 45 1 0 5.102679 -0.932101 2.284600 46 1 0 3.095813 -0.119832 -1.425653 47 1 0 7.237126 -0.233034 1.295994 48 1 0 5.251762 0.581397 -2.434623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065167 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119295 4.802153 7 N 5.923257 4.725795 6.524354 2.776119 1.349364 8 N 7.145687 4.944603 6.338855 4.780483 2.188135 9 N 9.346870 12.839061 15.775453 9.535098 11.078616 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662781 2.956699 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647974 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133118 4.651441 21 C 5.946717 3.789756 6.065036 4.199614 1.341273 22 C 1.711199 6.000741 10.140756 5.128638 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628514 11.122760 5.182870 6.602902 25 C 7.064449 5.350642 6.575795 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547432 7.725033 27 C 4.970869 8.057662 11.064631 4.904986 6.688761 28 C 6.075239 9.989724 13.528782 7.469775 8.744365 29 C 6.288260 9.419975 12.285295 6.074847 7.840324 30 C 6.762081 10.311595 13.470137 7.270895 8.800178 31 C 8.186765 11.701652 14.729314 8.496084 10.037635 32 H 2.769122 2.337695 6.065934 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588338 2.072547 34 H 3.395948 2.303300 6.348265 3.352709 2.058610 35 H 4.378564 4.951430 6.934984 2.524532 5.185750 36 H 4.785599 3.907396 5.443366 3.099031 5.164637 37 H 3.825292 4.602797 7.062300 3.843017 5.932344 38 H 5.198623 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850987 3.412646 6.090067 4.873478 2.130943 43 H 2.446808 6.810662 11.100098 6.172397 6.682428 44 H 7.999599 6.352467 7.067401 4.610143 3.128699 45 H 4.432395 8.685987 12.661086 7.041735 7.965085 46 H 4.899610 7.440468 10.142801 3.980789 6.039686 47 H 6.775534 10.845990 14.521421 8.507399 9.647227 48 H 7.111892 9.899991 12.406597 6.233158 8.151517 6 7 8 9 10 6 N 0.000000 7 N 5.084497 0.000000 8 N 6.954645 2.253119 0.000000 9 N 7.606857 10.686769 12.684497 0.000000 10 C 3.225039 2.970196 4.486084 10.372386 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574481 2.424895 3.605098 10.418699 1.545763 13 C 4.665268 3.410805 4.381640 11.814022 1.533405 14 C 3.019231 5.375892 7.007241 10.087752 2.549315 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516056 4.292823 4.648324 12.914403 2.574927 17 C 5.491361 3.696592 4.702695 12.206112 2.546351 18 C 1.376179 5.981970 7.749319 6.861572 4.432241 19 C 6.845837 5.213175 5.191369 14.210636 3.864400 20 C 6.826388 4.720847 5.237977 13.559322 3.841439 21 C 6.047887 2.196903 1.322916 12.271427 3.592775 22 C 2.313636 6.461961 7.933930 7.770537 4.805822 23 C 7.388277 5.367057 5.445440 14.481180 4.329588 24 C 2.452006 6.698585 8.599557 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729531 4.116153 26 C 3.740932 7.871597 9.663106 4.830547 6.827417 27 C 2.827275 6.511896 8.592462 4.832112 5.603604 28 C 4.874851 8.731718 10.591241 3.508915 7.926341 29 C 4.211899 7.523587 9.620502 3.510231 6.895674 30 C 5.068025 8.580274 10.575992 2.591130 7.960835 31 C 6.462643 9.712695 11.714581 1.162478 9.278413 32 H 3.327777 4.960948 6.080589 10.932835 2.142672 33 H 2.957502 2.728609 4.163988 9.442318 2.158854 34 H 4.052681 3.300425 3.916868 11.098528 2.193348 35 H 2.786647 5.283346 7.156329 9.301383 2.825795 36 H 4.056751 5.498581 6.956654 11.050966 2.763860 37 H 3.253742 6.380985 7.967315 10.131017 3.498647 38 H 3.779306 1.924603 4.053504 9.705120 1.932045 39 H 5.262972 3.549461 4.946786 11.503290 2.706994 40 H 7.578351 6.047560 5.742874 15.050573 4.727331 41 H 7.568411 5.299459 5.827957 13.969148 4.711577 42 H 6.398509 3.226009 2.151714 12.878599 4.001156 43 H 3.357428 7.319021 8.674761 7.741889 5.824663 44 H 7.098062 2.102355 2.148974 11.892233 4.950477 45 H 4.104278 8.276891 9.910863 5.632042 7.117914 46 H 2.445613 5.775939 7.936460 5.652445 4.823325 47 H 5.841742 9.677745 11.461587 3.490392 8.904967 48 H 4.841545 7.667781 9.824726 3.492912 7.224359 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440611 5.902382 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604573 6.108637 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562483 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558673 6.141966 26 C 6.165913 6.696817 8.332076 6.600554 4.727165 27 C 5.215392 5.817190 7.052320 5.366782 4.118165 28 C 7.356753 7.825352 9.435242 7.674172 5.974061 29 C 6.577242 7.084436 8.321747 6.637869 5.503195 30 C 7.538503 7.999558 9.435851 7.695204 6.303438 31 C 8.912710 9.321916 10.734788 9.000637 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912441 6.384241 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009796 7.273818 6.979392 45 H 6.352766 6.869990 8.599354 6.909078 4.857622 46 H 4.561170 5.220476 6.206697 4.603987 3.709171 47 H 8.296814 8.726561 10.419215 8.650227 6.871336 48 H 7.040633 7.519302 8.571947 6.966090 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287342 6.818522 4.491427 4.968089 22 C 6.653073 7.288291 1.372841 8.005440 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159366 25 C 4.869841 4.320262 7.246759 5.536082 5.045460 26 C 9.122218 9.148243 2.509674 10.487172 10.513428 27 C 8.110635 7.571606 2.480084 9.410844 8.942278 28 C 10.317352 10.141870 3.778319 11.674591 11.519792 29 C 9.431076 8.739443 3.759510 10.714047 10.099486 30 C 10.461342 9.964242 4.270470 11.783217 11.337533 31 C 11.806487 11.181520 5.699102 13.113758 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618180 5.466190 5.743633 34 H 2.891706 4.126895 4.774072 4.169121 5.121120 35 H 4.555611 3.838197 4.085089 5.574617 4.989631 36 H 3.359772 2.996228 5.340808 4.140542 3.838754 37 H 4.536609 4.625541 4.294870 5.497352 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662460 4.779961 7.091252 4.347839 5.340094 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756533 4.869190 7.952462 6.317575 5.499399 45 H 9.245053 9.539794 2.743335 10.612909 10.879472 46 H 7.347838 6.611926 2.666417 8.602718 7.970683 47 H 11.248747 11.171931 4.654449 12.614971 12.548757 48 H 9.771310 8.822292 4.627364 10.999159 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035113 8.843289 0.000000 24 C 7.812706 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589201 7.940978 0.000000 26 C 8.862151 3.026626 11.096592 1.402549 9.064202 27 C 7.970163 3.773516 9.753589 1.402124 7.743760 28 C 9.899355 4.409307 12.200117 2.423994 9.888175 29 C 9.106569 4.955319 10.987191 2.424555 8.688523 30 C 10.014654 5.216015 12.155829 2.801069 9.721272 31 C 11.241107 6.621021 13.425775 4.229720 10.797821 32 H 4.930327 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815500 6.126466 4.642660 3.869750 34 H 2.645209 4.589950 5.111002 6.037908 4.133856 35 H 6.389546 4.861601 5.729218 4.885457 6.511150 36 H 6.128666 5.779457 4.317203 6.388269 6.558665 37 H 6.990753 4.636519 5.931934 5.352025 7.578438 38 H 3.677785 5.656145 5.121140 5.612095 3.142318 39 H 4.678443 7.270167 3.372959 7.412483 4.269616 40 H 4.999996 8.506775 2.161903 9.977057 6.282069 41 H 5.756062 9.426845 2.144175 9.832055 5.514588 42 H 1.081217 6.932734 5.129932 8.201097 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176579 8.506062 1.081398 45 H 9.018604 2.730279 11.340672 2.164135 9.447490 46 H 7.359675 4.036572 8.847536 2.145799 7.026511 47 H 10.755768 5.070229 13.190919 3.407444 10.804893 48 H 9.430067 5.897184 11.140164 3.408206 8.785124 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722993 4.950950 6.823964 6.188623 7.029299 34 H 7.064723 6.497752 8.284421 7.805206 8.616524 35 H 6.221846 4.672681 7.160934 5.858534 7.009843 36 H 7.681642 6.353280 8.739096 7.592302 8.704874 37 H 6.510050 5.542134 7.606025 6.792171 7.733732 38 H 6.935844 5.266443 7.790158 6.342389 7.536039 39 H 8.799236 7.013712 9.684903 8.089062 9.373509 40 H 11.144193 10.235111 12.380563 11.565739 12.578981 41 H 11.211405 9.484432 12.144835 10.563662 11.854744 42 H 9.182168 8.519725 10.299920 9.712193 10.545950 43 H 2.919665 4.319345 4.254877 5.319398 5.297115 44 H 9.628463 8.158807 10.340783 8.982146 10.048048 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346531 3.260659 0.000000 34 H 9.978134 2.602799 1.779958 0.000000 35 H 8.251246 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712833 4.525491 1.776459 37 H 9.042156 2.476300 4.854053 4.871675 1.774444 38 H 8.703363 4.031756 2.589335 3.459932 3.477963 39 H 10.522049 4.307731 4.524261 4.585401 3.528865 40 H 13.936270 4.492660 6.144198 4.648945 6.446973 41 H 12.999041 5.794673 6.597301 6.122059 5.549826 42 H 11.818768 4.889800 3.589301 2.545015 6.822229 43 H 6.631450 5.145561 4.654402 5.370173 5.918745 44 H 11.027687 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837413 5.915413 7.075667 6.690375 46 H 4.597038 5.568318 4.474299 5.998597 3.809735 47 H 2.673509 8.950708 7.707132 9.120090 8.182313 48 H 2.674384 8.044793 6.687080 8.335576 6.072937 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147059 4.691986 2.415592 0.000000 40 H 4.946926 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346117 4.635675 43 H 6.816070 5.598817 6.649555 8.330701 9.346440 44 H 7.242014 8.324911 3.666386 4.653246 7.098190 45 H 7.995433 6.727334 7.455610 9.302924 11.180917 46 H 5.518173 4.924195 4.365690 5.997827 9.479399 47 H 9.726729 8.522563 8.816999 10.741563 13.283002 48 H 7.835607 7.201629 6.436612 8.065918 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472028 7.596053 0.000000 44 H 5.778469 4.165007 9.283892 0.000000 45 H 11.649232 9.215930 2.257412 10.094333 0.000000 46 H 8.466171 7.973102 4.789493 7.416539 4.295727 47 H 13.195581 11.109050 4.704660 11.264543 2.453956 48 H 10.508262 10.124973 6.341301 8.960004 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476837028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1569 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 226. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000557 -0.000002528 -0.000001643 2 9 0.000000409 -0.000001888 -0.000000196 3 9 -0.000000156 0.000001127 0.000000331 4 8 -0.000000260 0.000001195 0.000000547 5 7 0.000000102 -0.000000750 0.000002370 6 7 0.000000046 -0.000000249 -0.000001159 7 7 -0.000000198 0.000000338 0.000003127 8 7 -0.000000064 -0.000000862 0.000004451 9 7 -0.000000365 0.000001937 -0.000000591 10 6 -0.000000003 0.000000076 0.000000157 11 6 0.000000123 -0.000000338 -0.000001314 12 6 0.000000169 -0.000001122 0.000001137 13 6 0.000000042 0.000000342 0.000000269 14 6 -0.000000085 0.000000893 -0.000002207 15 6 0.000000242 -0.000000793 -0.000001472 16 6 0.000000075 -0.000000606 -0.000000163 17 6 -0.000000393 0.000001584 0.000000405 18 6 0.000000328 -0.000000902 -0.000001372 19 6 -0.000000046 -0.000000403 -0.000000122 20 6 -0.000000376 0.000001856 0.000000578 21 6 0.000000089 -0.000001457 0.000003305 22 6 0.000000468 -0.000002252 -0.000001697 23 6 -0.000000168 0.000000853 0.000000343 24 6 0.000000103 -0.000000366 -0.000001203 25 6 -0.000000090 0.000000113 0.000004195 26 6 0.000000147 -0.000001052 -0.000001484 27 6 -0.000000171 0.000000912 -0.000000706 28 6 0.000000127 -0.000000487 -0.000001228 29 6 -0.000000361 0.000001545 -0.000000692 30 6 -0.000000139 0.000000832 -0.000000875 31 6 -0.000000106 0.000001504 -0.000000786 32 1 0.000000252 -0.000001102 -0.000001585 33 1 0.000000172 -0.000001182 0.000001153 34 1 0.000000343 -0.000001991 0.000000852 35 1 -0.000000239 0.000001632 -0.000001949 36 1 -0.000000158 0.000001242 -0.000002208 37 1 0.000000025 0.000000564 -0.000003261 38 1 -0.000000296 0.000001235 0.000001483 39 1 -0.000000478 0.000002353 0.000000677 40 1 0.000000259 -0.000001172 -0.000000201 41 1 -0.000000558 0.000002844 0.000000776 42 1 0.000000341 -0.000002415 0.000002975 43 1 0.000000646 -0.000003048 -0.000001800 44 1 -0.000000393 0.000000986 0.000005007 45 1 0.000000473 -0.000002050 -0.000001780 46 1 -0.000000249 0.000001490 -0.000000616 47 1 0.000000273 -0.000001004 -0.000001483 48 1 -0.000000462 0.000002562 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000028 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.09D-11 DEPred=-7.97D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.07680934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 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0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.893204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706897 2.571207 2 9 0 -3.564568 -1.105318 1.741169 3 9 0 -7.000134 -1.093524 -1.430089 4 8 0 -0.861769 0.275493 -1.258426 5 7 0 -2.122310 2.034146 0.721368 6 7 0 1.547176 -1.025369 0.236488 7 7 0 -1.818833 2.733229 -0.392170 8 7 0 -3.501172 3.733165 0.724255 9 7 0 8.640345 0.951397 -1.672337 10 6 0 -1.551567 -0.213998 -0.138216 11 6 0 -0.886394 -1.566801 0.263281 12 6 0 -1.423461 0.801868 1.019795 13 6 0 -3.028292 -0.454898 -0.473743 14 6 0 -0.802937 -2.518182 -0.931499 15 6 0 0.476649 -1.387757 0.874399 16 6 0 -3.962204 -0.885177 0.468906 17 6 0 -3.505771 -0.253410 -1.770219 18 6 0 2.647602 -0.971228 1.061109 19 6 0 -5.297947 -1.106806 0.179766 20 6 0 -4.837863 -0.462825 -2.111787 21 6 0 -3.127369 2.640796 1.370094 22 6 0 2.399825 -1.308845 2.368515 23 6 0 -5.713304 -0.886415 -1.124689 24 6 0 3.942195 -0.567592 0.494659 25 6 0 -2.675519 3.740231 -0.346802 26 6 0 5.121651 -0.596142 1.253087 27 6 0 4.007550 -0.140631 -0.839277 28 6 0 6.330162 -0.206264 0.701555 29 6 0 5.211351 0.250890 -1.402128 30 6 0 6.381974 0.221130 -0.632899 31 6 0 7.627030 0.623679 -1.206344 32 1 0 -1.531037 -2.011384 1.027987 33 1 0 -0.364672 1.030355 1.166973 34 1 0 -1.837369 0.404579 1.946601 35 1 0 -0.144506 -2.104949 -1.696929 36 1 0 -1.792992 -2.678368 -1.366032 37 1 0 -0.405628 -3.485378 -0.613009 38 1 0 -1.054406 1.230734 -1.320747 39 1 0 -2.797406 0.069861 -2.524663 40 1 0 -5.986399 -1.439293 0.947404 41 1 0 -5.196557 -0.303447 -3.122339 42 1 0 -3.542002 2.262155 2.294075 43 1 0 3.082640 -1.341115 3.205491 44 1 0 -2.695539 4.502744 -1.113350 45 1 0 5.102668 -0.931992 2.284630 46 1 0 3.095839 -0.119937 -1.425690 47 1 0 7.237119 -0.232955 1.296014 48 1 0 5.251792 0.581264 -2.434668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602953 4.267239 6.291517 0.000000 5 N 5.065149 3.602268 6.180959 2.932816 0.000000 6 N 2.560107 5.329200 8.708537 3.119299 4.802173 7 N 5.923236 4.725798 6.524354 2.776119 1.349364 8 N 7.145670 4.944598 6.338837 4.780478 2.188135 9 N 9.346871 12.839081 15.775454 9.535111 11.078669 10 C 3.854546 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361549 2.389612 3.834600 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417233 2.905931 14 C 3.915661 4.094624 6.378361 2.813354 5.019602 15 C 1.747746 4.142764 7.829401 3.017731 4.299700 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613732 3.609994 2.744524 3.654433 18 C 2.535796 6.250721 9.964930 4.387510 5.647987 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133118 4.651437 21 C 5.946701 3.789751 6.065021 4.199609 1.341273 22 C 1.711199 6.000747 10.140758 5.128628 5.859896 23 C 7.488705 3.588611 1.338692 4.990521 4.983256 24 C 3.976586 7.628527 11.122761 5.182873 6.602928 25 C 7.064430 5.350643 6.575788 4.015614 2.087523 26 C 4.701110 8.714808 12.425155 6.547424 7.725031 27 C 4.970870 8.057685 11.064635 4.905009 6.688830 28 C 6.075239 9.989733 13.528781 7.469772 8.744376 29 C 6.288261 9.419998 12.285300 6.074870 7.840396 30 C 6.762082 10.311613 13.470139 7.270905 8.800222 31 C 8.186766 11.701672 14.729316 8.496096 10.037684 32 H 2.769124 2.337698 6.065940 3.302334 4.099992 33 H 3.271446 3.889747 7.435385 2.588336 2.072547 34 H 3.395934 2.303303 6.348267 3.352709 2.058610 35 H 4.378575 4.951425 6.934971 2.524531 5.185748 36 H 4.785606 3.907387 5.443359 3.099039 5.164637 37 H 3.825308 4.602797 7.062301 3.843016 5.932344 38 H 5.198604 4.597106 6.384811 0.976462 2.440517 39 H 6.457116 4.490758 4.496051 2.322139 3.853685 40 H 6.932523 2.570383 2.607622 5.836780 5.200678 41 H 8.350052 5.192312 2.596309 4.753917 5.448800 42 H 5.850975 3.412637 6.090046 4.873473 2.130944 43 H 2.446807 6.810669 11.100100 6.172385 6.682421 44 H 7.999579 6.352468 7.067395 4.610143 3.128699 45 H 4.432395 8.685987 12.661084 7.041717 7.965053 46 H 4.899611 7.440497 10.142808 3.980830 6.039786 47 H 6.775534 10.845995 14.521418 8.507390 9.647221 48 H 7.111893 9.900020 12.406603 6.233192 8.151614 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686821 12.684571 0.000000 10 C 3.225047 2.970197 4.486080 10.372402 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574500 2.424895 3.605098 10.418739 1.545763 13 C 4.665273 3.410806 4.381630 11.814033 1.533404 14 C 3.019224 5.375894 7.007234 10.087734 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648315 12.914417 2.574927 17 C 5.491362 3.696592 4.702680 12.206116 2.546351 18 C 1.376179 5.981978 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191357 14.210646 3.864400 20 C 6.826388 4.720846 5.237959 13.559323 3.841438 21 C 6.047909 2.196903 1.322916 12.271494 3.592771 22 C 2.313635 6.461951 7.933929 7.770539 4.805818 23 C 7.388279 5.367058 5.445424 14.481184 4.329588 24 C 2.452006 6.698606 8.599590 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729596 4.116152 26 C 3.740934 7.871588 9.663107 4.830547 6.827415 27 C 2.827273 6.511966 8.592545 4.832112 5.603628 28 C 4.874852 8.731722 10.591258 3.508915 7.926343 29 C 4.211898 7.523663 9.620593 3.510231 6.895698 30 C 5.068025 8.580316 10.576050 2.591131 7.960849 31 C 6.462643 9.712744 11.714649 1.162478 9.278428 32 H 3.327775 4.960950 6.080586 10.932833 2.142673 33 H 2.957527 2.728606 4.163990 9.442365 2.158854 34 H 4.052700 3.300425 3.916869 11.098568 2.193349 35 H 2.786644 5.283345 7.156320 9.301368 2.825793 36 H 4.056747 5.498587 6.956647 11.050951 2.763863 37 H 3.253725 6.380986 7.967310 10.130980 3.498647 38 H 3.779313 1.924603 4.053500 9.705144 1.932045 39 H 5.262972 3.549459 4.946771 11.503291 2.706995 40 H 7.578356 6.047562 5.742862 15.050584 4.727331 41 H 7.568410 5.299457 5.827937 13.969144 4.711576 42 H 6.398531 3.226009 2.151714 12.878668 4.001150 43 H 3.357428 7.319008 8.674758 7.741893 5.824657 44 H 7.098079 2.102356 2.148974 11.892300 4.950477 45 H 4.104282 8.276852 9.910829 5.632042 7.117902 46 H 2.445609 5.776047 7.936575 5.652445 4.823362 47 H 5.841744 9.677731 11.461585 3.490393 8.904963 48 H 4.841543 7.667887 9.824850 3.492912 7.224391 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822147 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436256 4.400037 2.450183 4.840662 5.823007 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604562 6.108631 5.428066 22 C 3.911239 4.570741 6.186446 4.755026 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524048 24 C 4.936317 5.562505 7.038337 5.324942 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165914 6.696817 8.332074 6.600560 4.727166 27 C 5.215389 5.817244 7.052336 5.366753 4.118163 28 C 7.356754 7.825361 9.435242 7.674173 5.974062 29 C 6.577240 7.084491 8.321763 6.637839 5.503194 30 C 7.538502 7.999592 9.435860 7.695189 6.303438 31 C 8.912709 9.321954 10.734799 9.000620 7.713839 32 H 1.094529 2.815320 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761206 1.090013 2.831089 4.230371 3.117172 35 H 2.163891 4.179223 3.540491 1.090952 2.740789 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163321 4.699203 4.010184 1.093050 2.718604 38 H 3.219251 2.407958 2.730384 3.777449 3.744234 39 H 3.755431 3.871271 2.129542 3.635113 4.939403 40 H 5.147264 5.084136 3.426236 5.618056 6.463666 41 H 5.624588 5.710976 3.426277 5.385975 7.023881 42 H 5.083039 2.871314 3.912428 6.384232 5.611318 43 H 4.945782 5.447439 7.187881 5.796368 3.496763 44 H 6.481319 4.457014 5.009794 7.273817 6.979393 45 H 6.352771 6.869967 8.599346 6.909099 4.857626 46 H 4.561165 5.220555 6.206721 4.603940 3.709169 47 H 8.296815 8.726558 10.419211 8.650235 6.871338 48 H 7.040629 7.519375 8.571969 6.966049 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811437 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733841 4.287328 6.818540 4.491415 4.968073 22 C 6.653076 7.288287 1.372840 8.005444 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791058 1.469612 9.261217 9.159365 25 C 4.869839 4.320254 7.246771 5.536079 5.045452 26 C 9.122220 9.148238 2.509674 10.487174 10.513424 27 C 8.110651 7.571615 2.480084 9.410856 8.942283 28 C 10.317356 10.141867 3.778319 11.674595 11.519788 29 C 9.431093 8.739452 3.759510 10.714060 10.099491 30 C 10.461353 9.964245 4.270470 11.783225 11.337533 31 C 11.806500 11.181524 5.699103 13.113768 12.544875 32 H 2.737058 3.849676 4.306280 3.965772 4.815736 33 H 4.135069 4.487945 3.618196 5.466190 5.743631 34 H 2.891708 4.126896 4.774087 4.169124 5.121120 35 H 4.555602 3.838186 4.085090 5.574606 4.989618 36 H 3.359764 2.996231 5.340806 4.140533 3.838753 37 H 4.536609 4.625542 4.294861 5.497353 5.570177 38 H 4.016868 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662446 4.779944 7.091274 4.347821 5.340075 43 H 7.571433 8.327542 2.219110 8.913145 9.580147 44 H 5.756532 4.869184 7.952471 6.317573 5.499392 45 H 9.245050 9.539785 2.743336 10.612908 10.879465 46 H 7.347861 6.611941 2.666417 8.602735 7.970693 47 H 11.248748 11.171924 4.654449 12.614972 12.548751 48 H 9.771332 8.822306 4.627364 10.999175 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035098 8.843290 0.000000 24 C 7.812739 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589194 7.941004 0.000000 26 C 8.862155 3.026626 11.096590 1.402549 9.064195 27 C 7.970240 3.773518 9.753596 1.402124 7.743838 28 C 9.899373 4.409307 12.200116 2.423994 9.888183 29 C 9.106653 4.955321 10.987198 2.424555 8.688610 30 C 10.014708 5.216016 12.155832 2.801070 9.721322 31 C 11.241169 6.621023 13.425779 4.229721 10.797880 32 H 4.930324 4.212155 4.836416 5.685530 6.023368 33 H 3.204259 3.815495 6.126466 4.642688 3.869749 34 H 2.645209 4.589950 5.111003 6.037931 4.133857 35 H 6.389539 4.861609 5.729205 4.885453 6.511145 36 H 6.128658 5.779459 4.317197 6.388264 6.558666 37 H 6.990750 4.636523 5.931935 5.352006 7.578436 38 H 3.677782 5.656131 5.121141 5.612102 3.142317 39 H 4.678430 7.270160 3.372959 7.412481 4.269607 40 H 4.999984 8.506781 2.161903 9.977065 6.282067 41 H 5.756045 9.426841 2.144175 9.832052 5.514578 42 H 1.081217 6.932740 5.129911 8.201133 3.147973 43 H 7.601876 1.080651 9.814572 2.947166 8.461398 44 H 3.133819 8.477068 6.176574 8.506087 1.081399 45 H 9.018576 2.730278 11.340669 2.164135 9.447450 46 H 7.359781 4.036574 8.847547 2.145799 7.026626 47 H 10.755768 5.070228 13.190916 3.407444 10.804881 48 H 9.430177 5.897186 11.140173 3.408207 8.785245 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136965 8.072389 7.515527 8.387992 33 H 5.722993 4.951017 6.823976 6.188690 7.029340 34 H 7.064726 6.497803 8.284433 7.805258 8.616558 35 H 6.221857 4.672652 7.160939 5.858505 7.009832 36 H 7.681649 6.353256 8.739098 7.592277 8.704863 37 H 6.510055 5.542081 7.606019 6.792117 7.733701 38 H 6.935832 5.266483 7.790154 6.342430 7.536058 39 H 8.799228 7.013719 9.684896 8.089069 9.373509 40 H 11.144197 10.235124 12.380568 11.565752 12.578991 41 H 11.211398 9.484433 12.144829 10.563662 11.854741 42 H 9.182178 8.519801 10.299943 9.712275 10.546007 43 H 2.919663 4.319348 4.254877 5.319402 5.297118 44 H 9.628454 8.158888 10.340789 8.982236 10.048099 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346575 3.260659 0.000000 34 H 9.978171 2.602799 1.779958 0.000000 35 H 8.251233 3.058822 4.252122 4.736964 0.000000 36 H 9.983277 2.498963 4.712838 4.525491 1.776459 37 H 9.042122 2.476302 4.854056 4.871678 1.774444 38 H 8.703386 4.031756 2.589331 3.459931 3.477961 39 H 10.522050 4.307736 4.524259 4.585401 3.528856 40 H 13.936281 4.492664 6.144199 4.648947 6.446962 41 H 12.999037 5.794678 6.597298 6.122059 5.549813 42 H 11.818832 4.889795 3.589305 2.545015 6.822221 43 H 6.631454 5.145561 4.654394 5.370171 5.918753 44 H 11.027748 6.955232 4.763434 5.186012 7.107035 45 H 4.580329 6.837418 5.915384 7.075648 6.690402 46 H 4.597039 5.568311 4.474395 5.998667 3.809682 47 H 2.673509 8.950710 7.707129 9.120090 8.182326 48 H 2.674384 8.044786 6.687165 8.335643 6.072894 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812849 0.000000 39 H 3.147068 4.691987 2.415593 0.000000 40 H 4.946914 6.145434 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770416 2.500500 4.298466 42 H 6.392510 7.163945 4.507649 5.346102 4.635657 43 H 6.816073 5.598823 6.649540 8.330693 9.346446 44 H 7.242017 8.324910 3.666386 4.653239 7.098188 45 H 7.995454 6.727363 7.455581 9.302912 11.180918 46 H 5.518133 4.924116 4.365759 5.997842 9.479416 47 H 9.726738 8.522570 8.816984 10.741553 13.283004 48 H 7.835571 7.201557 6.436673 8.065930 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217508 0.000000 43 H 10.472024 7.596059 0.000000 44 H 5.778460 4.165007 9.283880 0.000000 45 H 11.649224 9.215909 2.257406 10.094289 0.000000 46 H 8.466176 7.973202 4.789498 7.416657 4.295727 47 H 13.195572 11.109057 4.704659 11.264528 2.453955 48 H 10.508264 10.125079 6.341306 8.960132 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472178551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 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 0.000000551 -0.000002472 -0.000001893 2 9 0.000000322 -0.000001785 -0.000000705 3 9 -0.000000311 0.000001099 0.000000322 4 8 -0.000000121 0.000001164 0.000000434 5 7 -0.000000055 -0.000001001 0.000002488 6 7 0.000000128 -0.000000089 -0.000001407 7 7 0.000000178 0.000000196 0.000003147 8 7 0.000000125 -0.000000752 0.000004428 9 7 -0.000000295 0.000001986 -0.000000596 10 6 -0.000000046 0.000000088 0.000000074 11 6 0.000000046 -0.000000332 -0.000001133 12 6 0.000000109 -0.000000934 0.000001234 13 6 -0.000000372 0.000000274 0.000000139 14 6 -0.000000061 0.000000753 -0.000002312 15 6 0.000000088 -0.000000958 -0.000001143 16 6 0.000000239 -0.000000691 0.000000227 17 6 -0.000000166 0.000001556 0.000000681 18 6 0.000000054 -0.000001059 -0.000001254 19 6 0.000000492 -0.000000390 0.000000381 20 6 -0.000000289 0.000001917 0.000000425 21 6 0.000000259 -0.000001382 0.000003142 22 6 0.000000554 -0.000002266 -0.000001509 23 6 -0.000000403 0.000000876 0.000000038 24 6 0.000000126 -0.000000313 -0.000001200 25 6 -0.000000711 0.000000216 0.000004437 26 6 0.000000486 -0.000001100 -0.000001296 27 6 -0.000000122 0.000001062 -0.000001093 28 6 0.000000233 -0.000000474 -0.000001248 29 6 -0.000000254 0.000001580 -0.000000630 30 6 -0.000000177 0.000000848 -0.000000894 31 6 -0.000000362 0.000001389 -0.000000706 32 1 0.000000264 -0.000000998 -0.000001647 33 1 0.000000174 -0.000001197 0.000001180 34 1 0.000000353 -0.000001996 0.000000747 35 1 -0.000000224 0.000001659 -0.000001954 36 1 -0.000000116 0.000001284 -0.000002177 37 1 -0.000000015 0.000000590 -0.000003220 38 1 -0.000000316 0.000001245 0.000001451 39 1 -0.000000477 0.000002324 0.000000697 40 1 0.000000134 -0.000001189 -0.000000228 41 1 -0.000000629 0.000002835 0.000000708 42 1 0.000000354 -0.000002384 0.000002925 43 1 0.000000659 -0.000003047 -0.000001828 44 1 -0.000000313 0.000000897 0.000004993 45 1 0.000000443 -0.000002084 -0.000001829 46 1 -0.000000279 0.000001501 -0.000000569 47 1 0.000000234 -0.000001028 -0.000001525 48 1 -0.000000492 0.000002583 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001368 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 0.000000073 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= 5.91D-12 DEPred=-8.89D-12 R=-6.65D-01 Trust test=-6.65D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.30071420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28474 0.71526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.800253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706919 2.571205 2 9 0 -3.564563 -1.105303 1.741176 3 9 0 -7.000141 -1.093520 -1.430070 4 8 0 -0.861770 0.275474 -1.258439 5 7 0 -2.122295 2.034147 0.721350 6 7 0 1.547171 -1.025372 0.236490 7 7 0 -1.818821 2.733220 -0.392195 8 7 0 -3.501143 3.733178 0.724237 9 7 0 8.640332 0.951439 -1.672320 10 6 0 -1.551565 -0.214005 -0.138222 11 6 0 -0.886398 -1.566809 0.263282 12 6 0 -1.423452 0.801868 1.019781 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518197 -0.931492 15 6 0 0.476646 -1.387766 0.874400 16 6 0 -3.962203 -0.885169 0.468913 17 6 0 -3.505775 -0.253423 -1.770219 18 6 0 2.647598 -0.971237 1.061110 19 6 0 -5.297948 -1.106796 0.179779 20 6 0 -4.837870 -0.462836 -2.111781 21 6 0 -3.127343 2.640810 1.370080 22 6 0 2.399824 -1.308864 2.368514 23 6 0 -5.713309 -0.886414 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675500 3.740228 -0.346828 26 6 0 5.121652 -0.596179 1.253079 27 6 0 4.007536 -0.140584 -0.839259 28 6 0 6.330161 -0.206290 0.701550 29 6 0 5.211335 0.250948 -1.402107 30 6 0 6.381965 0.221152 -0.632889 31 6 0 7.627018 0.623712 -1.206330 32 1 0 -1.531043 -2.011384 1.027991 33 1 0 -0.364661 1.030349 1.166956 34 1 0 -1.837358 0.404585 1.946591 35 1 0 -0.144507 -2.104973 -1.696922 36 1 0 -1.792998 -2.678378 -1.366027 37 1 0 -0.405642 -3.485394 -0.612994 38 1 0 -1.054404 1.230715 -1.320767 39 1 0 -2.797412 0.069839 -2.524667 40 1 0 -5.986399 -1.439274 0.947422 41 1 0 -5.196567 -0.303464 -3.122333 42 1 0 -3.541971 2.262179 2.294068 43 1 0 3.082640 -1.341137 3.205489 44 1 0 -2.695520 4.502736 -1.113381 45 1 0 5.102676 -0.932069 2.284609 46 1 0 3.095820 -0.119862 -1.425663 47 1 0 7.237124 -0.233011 1.296000 48 1 0 5.251770 0.581359 -2.434636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065163 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802158 7 N 5.923252 4.725796 6.524354 2.776119 1.349364 8 N 7.145682 4.944601 6.338851 4.780482 2.188135 9 N 9.346870 12.839066 15.775453 9.535102 11.078630 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182871 6.602909 25 C 7.064444 5.350641 6.575793 4.015616 2.087523 26 C 4.701110 8.714803 12.425156 6.547430 7.725032 27 C 4.970869 8.057668 11.064632 4.904993 6.688780 28 C 6.075239 9.989726 13.528782 7.469774 8.744368 29 C 6.288260 9.419980 12.285297 6.074853 7.840344 30 C 6.762081 10.311600 13.470137 7.270898 8.800190 31 C 8.186765 11.701657 14.729315 8.496088 10.037648 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271462 3.889744 7.435385 2.588337 2.072547 34 H 3.395944 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934981 2.524532 5.185750 36 H 4.785601 3.907394 5.443364 3.099033 5.164637 37 H 3.825295 4.602796 7.062300 3.843017 5.932343 38 H 5.198619 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850984 3.412643 6.090062 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172394 6.682427 44 H 7.999594 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685986 12.661085 7.041730 7.965075 46 H 4.899610 7.440475 10.142803 3.980801 6.039714 47 H 6.775534 10.845991 14.521420 8.507396 9.647225 48 H 7.111892 9.899998 12.406599 6.233168 8.151544 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686783 12.684517 0.000000 10 C 3.225041 2.970196 4.486083 10.372390 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605098 10.418710 1.545763 13 C 4.665269 3.410805 4.381638 11.814025 1.533405 14 C 3.019229 5.375893 7.007239 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914407 2.574927 17 C 5.491362 3.696592 4.702692 12.206113 2.546351 18 C 1.376179 5.981973 7.749324 6.861572 4.432242 19 C 6.845838 5.213176 5.191366 14.210639 3.864400 20 C 6.826388 4.720847 5.237973 13.559323 3.841438 21 C 6.047892 2.196903 1.322916 12.271445 3.592774 22 C 2.313636 6.461959 7.933930 7.770537 4.805821 23 C 7.388278 5.367058 5.445437 14.481181 4.329588 24 C 2.452006 6.698591 8.599566 5.392198 5.541382 25 C 6.393915 1.322884 1.352374 11.729549 4.116152 26 C 3.740933 7.871594 9.663105 4.830547 6.827416 27 C 2.827275 6.511916 8.592486 4.832112 5.603610 28 C 4.874851 8.731719 10.591245 3.508915 7.926342 29 C 4.211899 7.523609 9.620527 3.510231 6.895680 30 C 5.068025 8.580286 10.576008 2.591131 7.960839 31 C 6.462643 9.712709 11.714599 1.162478 9.278417 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442331 2.158854 34 H 4.052685 3.300425 3.916868 11.098538 2.193349 35 H 2.786646 5.283346 7.156327 9.301379 2.825795 36 H 4.056750 5.498582 6.956652 11.050962 2.763861 37 H 3.253738 6.380986 7.967313 10.131007 3.498647 38 H 3.779308 1.924603 4.053503 9.705127 1.932045 39 H 5.262972 3.549461 4.946783 11.503291 2.706995 40 H 7.578352 6.047560 5.742871 15.050575 4.727331 41 H 7.568411 5.299459 5.827953 13.969148 4.711577 42 H 6.398514 3.226009 2.151714 12.878617 4.001155 43 H 3.357428 7.319019 8.674761 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892252 4.950476 45 H 4.104279 8.276880 9.910852 5.632042 7.117911 46 H 2.445612 5.775970 7.936493 5.652445 4.823335 47 H 5.841743 9.677741 11.461585 3.490392 8.904966 48 H 4.841545 7.667811 9.824761 3.492912 7.224368 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696816 8.332076 6.600556 4.727166 27 C 5.215391 5.817205 7.052325 5.366774 4.118164 28 C 7.356753 7.825354 9.435242 7.674173 5.974061 29 C 6.577241 7.084451 8.321752 6.637860 5.503194 30 C 7.538503 7.999567 9.435853 7.695200 6.303438 31 C 8.912710 9.321927 10.734791 9.000632 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869983 8.599352 6.909084 4.857623 46 H 4.561168 5.220498 6.206703 4.603974 3.709170 47 H 8.296814 8.726559 10.419213 8.650230 6.871337 48 H 7.040632 7.519322 8.571953 6.966078 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818526 4.491425 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246763 5.536081 5.045458 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110639 7.571609 2.480084 9.410847 8.942280 28 C 10.317353 10.141869 3.778319 11.674592 11.519791 29 C 9.431081 8.739446 3.759510 10.714050 10.099488 30 C 10.461344 9.964243 4.270470 11.783219 11.337533 31 C 11.806490 11.181522 5.699102 13.113760 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126895 4.774076 4.169122 5.121120 35 H 4.555609 3.838194 4.085089 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779957 7.091258 4.347835 5.340090 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756532 4.869188 7.952465 6.317574 5.499397 45 H 9.245052 9.539791 2.743335 10.612908 10.879470 46 H 7.347844 6.611930 2.666417 8.602722 7.970686 47 H 11.248747 11.171929 4.654449 12.614971 12.548756 48 H 9.771316 8.822296 4.627364 10.999163 10.148666 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812715 2.537657 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940985 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064200 27 C 7.970184 3.773516 9.753591 1.402124 7.743782 28 C 9.899359 4.409307 12.200116 2.423994 9.888177 29 C 9.106592 4.955319 10.987193 2.424555 8.688548 30 C 10.014668 5.216015 12.155830 2.801069 9.721286 31 C 11.241124 6.621021 13.425776 4.229721 10.797838 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815499 6.126466 4.642667 3.869750 34 H 2.645209 4.589950 5.111003 6.037914 4.133856 35 H 6.389544 4.861603 5.729215 4.885455 6.511149 36 H 6.128665 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636520 5.931933 5.352020 7.578437 38 H 3.677785 5.656142 5.121141 5.612098 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932735 5.129928 8.201106 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477076 6.176578 8.506070 1.081399 45 H 9.018595 2.730279 11.340671 2.164135 9.447478 46 H 7.359705 4.036573 8.847539 2.145799 7.026544 47 H 10.755767 5.070229 13.190918 3.407444 10.804889 48 H 9.430098 5.897185 11.140166 3.408207 8.785159 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136968 8.072389 7.515530 8.387993 33 H 5.722993 4.950968 6.823967 6.188641 7.029310 34 H 7.064723 6.497766 8.284423 7.805220 8.616533 35 H 6.221849 4.672672 7.160936 5.858525 7.009840 36 H 7.681644 6.353273 8.739097 7.592294 8.704871 37 H 6.510052 5.542119 7.606024 6.792156 7.733724 38 H 6.935842 5.266455 7.790158 6.342401 7.536045 39 H 8.799234 7.013714 9.684901 8.089065 9.373509 40 H 11.144193 10.235114 12.380564 11.565742 12.578983 41 H 11.211403 9.484433 12.144834 10.563663 11.854744 42 H 9.182169 8.519745 10.299925 9.712215 10.545965 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628460 8.158831 10.340784 8.982172 10.048063 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346543 3.260659 0.000000 34 H 9.978144 2.602798 1.779958 0.000000 35 H 8.251243 3.058822 4.252118 4.736963 0.000000 36 H 9.983286 2.498965 4.712834 4.525491 1.776459 37 H 9.042148 2.476301 4.854053 4.871675 1.774444 38 H 8.703369 4.031756 2.589335 3.459933 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528863 40 H 13.936272 4.492660 6.144198 4.648945 6.446970 41 H 12.999040 5.794673 6.597300 6.122059 5.549823 42 H 11.818785 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654401 5.370172 5.918746 44 H 11.027704 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915404 7.075661 6.690383 46 H 4.597039 5.568316 4.474326 5.998616 3.809720 47 H 2.673509 8.950709 7.707131 9.120089 8.182316 48 H 2.674384 8.044791 6.687103 8.335595 6.072924 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635671 43 H 6.816071 5.598818 6.649552 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653244 7.098189 45 H 7.995440 6.727343 7.455602 9.302921 11.180917 46 H 5.518161 4.924172 4.365710 5.997831 9.479404 47 H 9.726732 8.522566 8.816995 10.741560 13.283002 48 H 7.835596 7.201609 6.436630 8.065921 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778467 4.165007 9.283890 0.000000 45 H 11.649230 9.215923 2.257410 10.094320 0.000000 46 H 8.466173 7.973129 4.789494 7.416573 4.295727 47 H 13.195579 11.109050 4.704660 11.264538 2.453956 48 H 10.508263 10.125002 6.341303 8.960041 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475488006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2792 2609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000561 -0.000002500 -0.000001764 2 9 0.000000385 -0.000001879 -0.000000241 3 9 -0.000000203 0.000001118 0.000000325 4 8 -0.000000244 0.000001158 0.000000519 5 7 0.000000005 -0.000000772 0.000002535 6 7 0.000000032 -0.000000195 -0.000001251 7 7 -0.000000154 0.000000309 0.000003056 8 7 -0.000000029 -0.000000928 0.000004453 9 7 -0.000000380 0.000001932 -0.000000582 10 6 -0.000000026 0.000000028 0.000000197 11 6 0.000000114 -0.000000295 -0.000001290 12 6 0.000000193 -0.000001116 0.000001131 13 6 -0.000000038 0.000000341 0.000000192 14 6 -0.000000077 0.000000867 -0.000002231 15 6 0.000000190 -0.000000874 -0.000001331 16 6 0.000000066 -0.000000611 -0.000000163 17 6 -0.000000321 0.000001582 0.000000511 18 6 0.000000292 -0.000000963 -0.000001328 19 6 0.000000048 -0.000000399 -0.000000042 20 6 -0.000000405 0.000001856 0.000000556 21 6 0.000000141 -0.000001476 0.000003262 22 6 0.000000458 -0.000002258 -0.000001601 23 6 -0.000000153 0.000000863 0.000000320 24 6 0.000000153 -0.000000346 -0.000001206 25 6 -0.000000169 0.000000237 0.000004226 26 6 0.000000245 -0.000001044 -0.000001460 27 6 -0.000000163 0.000000945 -0.000000798 28 6 0.000000113 -0.000000479 -0.000001245 29 6 -0.000000294 0.000001544 -0.000000669 30 6 -0.000000154 0.000000834 -0.000000876 31 6 -0.000000155 0.000001486 -0.000000772 32 1 0.000000286 -0.000001084 -0.000001604 33 1 0.000000174 -0.000001169 0.000001167 34 1 0.000000352 -0.000001987 0.000000819 35 1 -0.000000241 0.000001632 -0.000001948 36 1 -0.000000147 0.000001251 -0.000002202 37 1 0.000000018 0.000000565 -0.000003257 38 1 -0.000000297 0.000001259 0.000001486 39 1 -0.000000472 0.000002352 0.000000673 40 1 0.000000245 -0.000001176 -0.000000209 41 1 -0.000000570 0.000002846 0.000000755 42 1 0.000000354 -0.000002389 0.000002933 43 1 0.000000655 -0.000003039 -0.000001810 44 1 -0.000000380 0.000000980 0.000004994 45 1 0.000000463 -0.000002052 -0.000001780 46 1 -0.000000263 0.000001488 -0.000000620 47 1 0.000000262 -0.000001004 -0.000001491 48 1 -0.000000470 0.000002559 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000021 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.59D-11 DEPred=-2.80D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.36279047D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72132 0.27868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 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0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 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-3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 -0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 -0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 -0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 -0.00000 0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 -0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 -0.00000 0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 -0.00000 0.00000 -0.00000 2.16580 D54 1.12586 -0.00000 -0.00000 0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 -0.00000 0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 -0.00000 0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 -0.00000 0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 -0.00000 0.00000 -0.00000 3.11316 D59 1.02340 0.00000 -0.00000 0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 -0.00000 0.00000 -0.00000 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0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04980 -0.00000 -0.00001 -0.00000 -0.00001 -3.04981 D90 0.09234 -0.00000 -0.00001 -0.00000 -0.00001 0.09233 D91 0.09603 -0.00000 -0.00001 -0.00000 -0.00001 0.09602 D92 -3.04502 -0.00000 -0.00001 -0.00000 -0.00001 -3.04503 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.962445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706916 2.571205 2 9 0 -3.564564 -1.105306 1.741174 3 9 0 -7.000139 -1.093520 -1.430074 4 8 0 -0.861770 0.275478 -1.258436 5 7 0 -2.122298 2.034147 0.721354 6 7 0 1.547172 -1.025371 0.236490 7 7 0 -1.818824 2.733222 -0.392190 8 7 0 -3.501148 3.733175 0.724243 9 7 0 8.640335 0.951431 -1.672323 10 6 0 -1.551565 -0.214004 -0.138221 11 6 0 -0.886397 -1.566807 0.263281 12 6 0 -1.423453 0.801867 1.019784 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518194 -0.931494 15 6 0 0.476646 -1.387765 0.874399 16 6 0 -3.962203 -0.885171 0.468911 17 6 0 -3.505775 -0.253419 -1.770219 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106798 0.179777 20 6 0 -4.837869 -0.462833 -2.111782 21 6 0 -3.127348 2.640807 1.370084 22 6 0 2.399824 -1.308861 2.368514 23 6 0 -5.713308 -0.886414 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675504 3.740229 -0.346821 26 6 0 5.121651 -0.596167 1.253082 27 6 0 4.007539 -0.140598 -0.839264 28 6 0 6.330161 -0.206280 0.701553 29 6 0 5.211339 0.250932 -1.402112 30 6 0 6.381967 0.221147 -0.632891 31 6 0 7.627020 0.623705 -1.206333 32 1 0 -1.531042 -2.011384 1.027989 33 1 0 -0.364663 1.030350 1.166959 34 1 0 -1.837360 0.404583 1.946593 35 1 0 -0.144506 -2.104968 -1.696924 36 1 0 -1.792997 -2.678376 -1.366030 37 1 0 -0.405640 -3.485391 -0.612998 38 1 0 -1.054405 1.230719 -1.320763 39 1 0 -2.797411 0.069844 -2.524666 40 1 0 -5.986399 -1.439278 0.947419 41 1 0 -5.196565 -0.303460 -3.122334 42 1 0 -3.541976 2.262174 2.294071 43 1 0 3.082640 -1.341134 3.205489 44 1 0 -2.695524 4.502738 -1.113373 45 1 0 5.102673 -0.932046 2.284616 46 1 0 3.095825 -0.119885 -1.425671 47 1 0 7.237121 -0.232992 1.296006 48 1 0 5.251776 0.581332 -2.434645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065160 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119297 4.802161 7 N 5.923249 4.725796 6.524354 2.776119 1.349364 8 N 7.145680 4.944600 6.338849 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535104 11.078638 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417233 2.905932 14 C 3.915655 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964929 4.387511 5.647979 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789754 6.065031 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128635 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122761 5.182872 6.602913 25 C 7.064442 5.350641 6.575792 4.015616 2.087523 26 C 4.701110 8.714803 12.425156 6.547428 7.725029 27 C 4.970869 8.057671 11.064633 4.904997 6.688792 28 C 6.075239 9.989726 13.528781 7.469773 8.744367 29 C 6.288260 9.419984 12.285298 6.074858 7.840357 30 C 6.762082 10.311602 13.470138 7.270899 8.800196 31 C 8.186766 11.701659 14.729315 8.496089 10.037655 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271460 3.889745 7.435385 2.588337 2.072547 34 H 3.395942 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524533 5.185750 36 H 4.785602 3.907392 5.443363 3.099034 5.164637 37 H 3.825298 4.602796 7.062300 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412642 6.090060 4.873476 2.130943 43 H 2.446807 6.810664 11.100099 6.172393 6.682426 44 H 7.999591 6.352466 7.067398 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041726 7.965066 46 H 4.899610 7.440480 10.142805 3.980809 6.039733 47 H 6.775535 10.845990 14.521419 8.507394 9.647220 48 H 7.111893 9.900003 12.406600 6.233174 8.151562 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686791 12.684528 0.000000 10 C 3.225042 2.970196 4.486083 10.372393 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418716 1.545763 13 C 4.665270 3.410805 4.381637 11.814027 1.533405 14 C 3.019228 5.375893 7.007239 10.087745 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648321 12.914409 2.574927 17 C 5.491362 3.696592 4.702690 12.206114 2.546351 18 C 1.376179 5.981974 7.749326 6.861573 4.432243 19 C 6.845839 5.213176 5.191365 14.210640 3.864400 20 C 6.826388 4.720847 5.237971 13.559323 3.841438 21 C 6.047895 2.196903 1.322915 12.271454 3.592774 22 C 2.313636 6.461958 7.933929 7.770538 4.805821 23 C 7.388278 5.367057 5.445435 14.481182 4.329588 24 C 2.452006 6.698594 8.599570 5.392198 5.541383 25 C 6.393918 1.322885 1.352374 11.729559 4.116152 26 C 3.740933 7.871591 9.663102 4.830547 6.827415 27 C 2.827274 6.511929 8.592500 4.832112 5.603614 28 C 4.874852 8.731717 10.591245 3.508915 7.926341 29 C 4.211898 7.523622 9.620543 3.510231 6.895684 30 C 5.068025 8.580292 10.576016 2.591131 7.960841 31 C 6.462643 9.712716 11.714609 1.162478 9.278419 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442337 2.158854 34 H 4.052687 3.300425 3.916868 11.098544 2.193349 35 H 2.786646 5.283347 7.156327 9.301377 2.825795 36 H 4.056749 5.498583 6.956652 11.050960 2.763861 37 H 3.253736 6.380986 7.967313 10.131003 3.498647 38 H 3.779309 1.924603 4.053503 9.705131 1.932045 39 H 5.262972 3.549461 4.946782 11.503291 2.706995 40 H 7.578352 6.047560 5.742869 15.050577 4.727331 41 H 7.568411 5.299459 5.827951 13.969147 4.711577 42 H 6.398517 3.226009 2.151714 12.878626 4.001154 43 H 3.357428 7.319017 8.674760 7.741891 5.824661 44 H 7.098069 2.102355 2.148974 11.892262 4.950476 45 H 4.104281 8.276870 9.910842 5.632042 7.117908 46 H 2.445611 5.775991 7.936515 5.652445 4.823342 47 H 5.841744 9.677735 11.461581 3.490392 8.904964 48 H 4.841544 7.667831 9.824784 3.492912 7.224374 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440616 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562491 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696814 8.332075 6.600558 4.727166 27 C 5.215390 5.817214 7.052328 5.366768 4.118164 28 C 7.356754 7.825354 9.435242 7.674174 5.974062 29 C 6.577241 7.084460 8.321755 6.637855 5.503194 30 C 7.538503 7.999572 9.435854 7.695198 6.303438 31 C 8.912710 9.321932 10.734793 9.000630 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611314 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352769 6.869976 8.599350 6.909089 4.857624 46 H 4.561167 5.220513 6.206708 4.603964 3.709170 47 H 8.296815 8.726556 10.419212 8.650233 6.871337 48 H 7.040631 7.519335 8.571957 6.966071 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818528 4.491423 4.968084 22 C 6.653074 7.288289 1.372841 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869839 4.320259 7.246764 5.536080 5.045457 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110642 7.571611 2.480084 9.410849 8.942281 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431084 8.739447 3.759510 10.714052 10.099489 30 C 10.461346 9.964244 4.270470 11.783220 11.337533 31 C 11.806492 11.181522 5.699102 13.113762 12.544875 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487946 3.618186 5.466190 5.743632 34 H 2.891707 4.126895 4.774077 4.169122 5.121120 35 H 4.555608 3.838194 4.085089 5.574613 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779956 7.091260 4.347833 5.340088 43 H 7.571431 8.327545 2.219110 8.913142 9.580148 44 H 5.756532 4.869187 7.952466 6.317573 5.499396 45 H 9.245051 9.539790 2.743336 10.612907 10.879469 46 H 7.347848 6.611934 2.666417 8.602726 7.970688 47 H 11.248747 11.171928 4.654449 12.614970 12.548755 48 H 9.771320 8.822299 4.627364 10.999166 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812719 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589198 7.940989 0.000000 26 C 8.862149 3.026626 11.096591 1.402549 9.064196 27 C 7.970197 3.773517 9.753593 1.402124 7.743797 28 C 9.899359 4.409308 12.200116 2.423994 9.888176 29 C 9.106606 4.955320 10.987194 2.424555 8.688563 30 C 10.014675 5.216016 12.155830 2.801069 9.721293 31 C 11.241133 6.621022 13.425777 4.229721 10.797847 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204257 3.815498 6.126466 4.642671 3.869750 34 H 2.645209 4.589949 5.111003 6.037917 4.133856 35 H 6.389544 4.861604 5.729214 4.885455 6.511149 36 H 6.128664 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931934 5.352018 7.578437 38 H 3.677785 5.656141 5.121141 5.612099 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269613 40 H 4.999992 8.506777 2.161903 9.977060 6.282067 41 H 5.756057 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932735 5.129925 8.201110 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461405 44 H 3.133818 8.477074 6.176577 8.506073 1.081399 45 H 9.018585 2.730279 11.340670 2.164135 9.447468 46 H 7.359725 4.036573 8.847542 2.145799 7.026567 47 H 10.755763 5.070229 13.190917 3.407444 10.804883 48 H 9.430117 5.897186 11.140169 3.408207 8.785181 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072390 7.515529 8.387993 33 H 5.722990 4.950980 6.823966 6.188652 7.029316 34 H 7.064722 6.497774 8.284423 7.805228 8.616537 35 H 6.221851 4.672667 7.160937 5.858520 7.009838 36 H 7.681647 6.353268 8.739098 7.592290 8.704869 37 H 6.510055 5.542111 7.606026 6.792147 7.733720 38 H 6.935839 5.266463 7.790156 6.342408 7.536048 39 H 8.799233 7.013716 9.684900 8.089066 9.373509 40 H 11.144193 10.235116 12.380564 11.565744 12.578985 41 H 11.211402 9.484433 12.144833 10.563663 11.854743 42 H 9.182168 8.519758 10.299925 9.712228 10.545972 43 H 2.919664 4.319347 4.254878 5.319401 5.297117 44 H 9.628456 8.158845 10.340783 8.982188 10.048070 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346549 3.260659 0.000000 34 H 9.978149 2.602798 1.779958 0.000000 35 H 8.251240 3.058822 4.252119 4.736963 0.000000 36 H 9.983284 2.498965 4.712835 4.525491 1.776459 37 H 9.042143 2.476301 4.854054 4.871675 1.774444 38 H 8.703373 4.031756 2.589334 3.459933 3.477963 39 H 10.522050 4.307733 4.524260 4.585401 3.528862 40 H 13.936274 4.492661 6.144198 4.648946 6.446969 41 H 12.999040 5.794674 6.597300 6.122059 5.549822 42 H 11.818793 4.889797 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654399 5.370172 5.918747 44 H 11.027713 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837416 5.915396 7.075655 6.690388 46 H 4.597039 5.568314 4.474343 5.998629 3.809709 47 H 2.673509 8.950710 7.707127 9.120086 8.182320 48 H 2.674384 8.044789 6.687118 8.335606 6.072916 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147062 4.691986 2.415592 0.000000 40 H 4.946921 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346112 4.635669 43 H 6.816071 5.598819 6.649551 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653244 7.098188 45 H 7.995445 6.727351 7.455596 9.302919 11.180916 46 H 5.518153 4.924158 4.365724 5.997835 9.479407 47 H 9.726735 8.522570 8.816991 10.741559 13.283001 48 H 7.835589 7.201597 6.436641 8.065924 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778466 4.165007 9.283889 0.000000 45 H 11.649229 9.215914 2.257409 10.094309 0.000000 46 H 8.466174 7.973148 4.789495 7.416596 4.295727 47 H 13.195577 11.109047 4.704660 11.264532 2.453955 48 H 10.508264 10.125021 6.341304 8.960065 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474698749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3028 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2723 1894. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000620 -0.000002456 -0.000001920 2 9 0.000000412 -0.000001886 -0.000000164 3 9 -0.000000181 0.000001124 0.000000334 4 8 -0.000000251 0.000001148 0.000000519 5 7 -0.000000070 -0.000000765 0.000002596 6 7 -0.000000120 -0.000000190 -0.000001380 7 7 -0.000000102 0.000000330 0.000002955 8 7 -0.000000005 -0.000000977 0.000004536 9 7 -0.000000456 0.000001919 -0.000000543 10 6 -0.000000030 -0.000000004 0.000000217 11 6 0.000000180 -0.000000275 -0.000001255 12 6 0.000000231 -0.000001178 0.000001124 13 6 -0.000000014 0.000000357 0.000000191 14 6 -0.000000079 0.000000872 -0.000002218 15 6 0.000000064 -0.000000926 -0.000001209 16 6 0.000000010 -0.000000594 -0.000000284 17 6 -0.000000315 0.000001570 0.000000536 18 6 0.000000450 -0.000000962 -0.000001180 19 6 0.000000042 -0.000000391 -0.000000051 20 6 -0.000000431 0.000001843 0.000000574 21 6 0.000000106 -0.000001411 0.000003267 22 6 0.000000388 -0.000002302 -0.000001520 23 6 -0.000000140 0.000000862 0.000000329 24 6 0.000000215 -0.000000334 -0.000001226 25 6 -0.000000182 0.000000220 0.000004212 26 6 0.000000240 -0.000001076 -0.000001446 27 6 -0.000000199 0.000000960 -0.000000800 28 6 0.000000085 -0.000000552 -0.000001104 29 6 -0.000000409 0.000001578 -0.000000747 30 6 -0.000000259 0.000000801 -0.000000814 31 6 0.000000169 0.000001583 -0.000000926 32 1 0.000000299 -0.000001075 -0.000001628 33 1 0.000000162 -0.000001157 0.000001167 34 1 0.000000355 -0.000001971 0.000000810 35 1 -0.000000244 0.000001624 -0.000001953 36 1 -0.000000140 0.000001248 -0.000002206 37 1 0.000000014 0.000000568 -0.000003263 38 1 -0.000000300 0.000001275 0.000001484 39 1 -0.000000474 0.000002347 0.000000667 40 1 0.000000247 -0.000001168 -0.000000216 41 1 -0.000000567 0.000002843 0.000000753 42 1 0.000000372 -0.000002382 0.000002910 43 1 0.000000667 -0.000003037 -0.000001826 44 1 -0.000000376 0.000000979 0.000004984 45 1 0.000000463 -0.000002076 -0.000001805 46 1 -0.000000285 0.000001513 -0.000000623 47 1 0.000000297 -0.000001021 -0.000001504 48 1 -0.000000458 0.000002600 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001365 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 0.000000049 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= 3.32D-11 DEPred=-2.96D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.74309951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.963864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706947 2.571206 2 9 0 -3.564559 -1.105276 1.741188 3 9 0 -7.000149 -1.093516 -1.430045 4 8 0 -0.861769 0.275446 -1.258456 5 7 0 -2.122274 2.034149 0.721321 6 7 0 1.547164 -1.025376 0.236496 7 7 0 -1.818805 2.733206 -0.392236 8 7 0 -3.501103 3.733195 0.724205 9 7 0 8.640312 0.951503 -1.672297 10 6 0 -1.551563 -0.214016 -0.138231 11 6 0 -0.886403 -1.566819 0.263289 12 6 0 -1.423438 0.801868 1.019762 13 6 0 -3.028294 -0.454908 -0.473743 14 6 0 -0.802953 -2.518221 -0.931475 15 6 0 0.476641 -1.387778 0.874405 16 6 0 -3.962203 -0.885157 0.468923 17 6 0 -3.505780 -0.253444 -1.770220 18 6 0 2.647594 -0.971249 1.061113 19 6 0 -5.297950 -1.106780 0.179798 20 6 0 -4.837877 -0.462854 -2.111773 21 6 0 -3.127308 2.640832 1.370057 22 6 0 2.399823 -1.308889 2.368515 23 6 0 -5.713315 -0.886413 -1.124659 24 6 0 3.942183 -0.567592 0.494667 25 6 0 -2.675474 3.740223 -0.346870 26 6 0 5.121658 -0.596249 1.253062 27 6 0 4.007512 -0.140500 -0.839228 28 6 0 6.330164 -0.206344 0.701537 29 6 0 5.211308 0.251049 -1.402071 30 6 0 6.381950 0.221184 -0.632875 31 6 0 7.627001 0.623761 -1.206312 32 1 0 -1.531052 -2.011381 1.028001 33 1 0 -0.364645 1.030343 1.166929 34 1 0 -1.837344 0.404597 1.946576 35 1 0 -0.144509 -2.105012 -1.696907 36 1 0 -1.793007 -2.678396 -1.366014 37 1 0 -0.405664 -3.485418 -0.612965 38 1 0 -1.054401 1.230687 -1.320796 39 1 0 -2.797417 0.069802 -2.524675 40 1 0 -5.986401 -1.439243 0.947447 41 1 0 -5.196577 -0.303495 -3.122327 42 1 0 -3.541928 2.262216 2.294054 43 1 0 3.082641 -1.341164 3.205488 44 1 0 -2.695494 4.502721 -1.113433 45 1 0 5.102693 -0.932213 2.284568 46 1 0 3.095786 -0.119725 -1.425614 47 1 0 7.237137 -0.233120 1.295969 48 1 0 5.251731 0.581527 -2.434579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602977 4.267239 6.291518 0.000000 5 N 5.065184 3.602264 6.180965 2.932819 0.000000 6 N 2.560106 5.329183 8.708533 3.119291 4.802137 7 N 5.923276 4.725790 6.524352 2.776119 1.349364 8 N 7.145702 4.944601 6.338869 4.780488 2.188135 9 N 9.346869 12.839045 15.775449 9.535086 11.078573 10 C 3.854565 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662796 2.956696 6.379165 2.404759 1.447742 13 C 5.009927 2.369911 4.134969 2.417234 2.905934 14 C 3.915642 4.094631 6.378369 2.813352 5.019603 15 C 1.747745 4.142754 7.829397 3.017739 4.299695 16 C 5.223076 1.351011 3.588677 3.734103 3.459970 17 C 6.249392 3.613731 3.609994 2.744525 3.654442 18 C 2.535796 6.250704 9.964926 4.387513 5.647965 19 C 6.529319 2.332935 2.342915 4.864034 4.499289 20 C 7.394564 4.108449 2.353275 4.133119 4.651446 21 C 5.946730 3.789756 6.065049 4.199618 1.341273 22 C 1.711199 6.000738 10.140755 5.128647 5.859908 23 C 7.488705 3.588611 1.338691 4.990522 4.983262 24 C 3.976586 7.628505 11.122757 5.182867 6.602883 25 C 7.064467 5.350637 6.575798 4.015619 2.087523 26 C 4.701110 8.714800 12.425157 6.547440 7.725043 27 C 4.970868 8.057642 11.064623 4.904963 6.688698 28 C 6.075239 9.989719 13.528782 7.469779 8.744364 29 C 6.288258 9.419954 12.285288 6.074824 7.840259 30 C 6.762080 10.311582 13.470133 7.270885 8.800143 31 C 8.186764 11.701638 14.729311 8.496073 10.037595 32 H 2.769122 2.337694 6.065928 3.302333 4.099989 33 H 3.271487 3.889742 7.435386 2.588339 2.072548 34 H 3.395961 2.303296 6.348265 3.352709 2.058610 35 H 4.378554 4.951435 6.934994 2.524536 5.185753 36 H 4.785593 3.907404 5.443369 3.099025 5.164636 37 H 3.825277 4.602796 7.062297 3.843018 5.932343 38 H 5.198640 4.597103 6.384808 0.976462 2.440522 39 H 6.457127 4.490757 4.496052 2.322139 3.853695 40 H 6.932518 2.570384 2.607620 5.836781 5.200679 41 H 8.350057 5.192312 2.596309 4.753919 5.448812 42 H 5.850997 3.412650 6.090086 4.873483 2.130943 43 H 2.446809 6.810660 11.100097 6.172406 6.682437 44 H 7.999618 6.352461 7.067402 4.610145 3.128698 45 H 4.432394 8.685993 12.661088 7.041752 7.965124 46 H 4.899608 7.440439 10.142790 3.980747 6.039591 47 H 6.775535 10.845991 14.521423 8.507409 9.647243 48 H 7.111891 9.899964 12.406587 6.233124 8.151427 6 7 8 9 10 6 N 0.000000 7 N 5.084485 0.000000 8 N 6.954629 2.253120 0.000000 9 N 7.606858 10.686727 12.684439 0.000000 10 C 3.225032 2.970194 4.486088 10.372372 0.000000 11 C 2.493216 4.448516 5.927837 10.042248 1.560041 12 C 3.574465 2.424895 3.605097 10.418667 1.545763 13 C 4.665264 3.410803 4.381648 11.814012 1.533405 14 C 3.019237 5.375892 7.007246 10.087768 2.549316 15 C 1.297799 4.884256 6.486091 8.865859 2.552794 16 C 5.516050 4.292820 4.648329 12.914392 2.574928 17 C 5.491359 3.696594 4.702709 12.206106 2.546351 18 C 1.376179 5.981966 7.749308 6.861572 4.432239 19 C 6.845833 5.213172 5.191377 14.210627 3.864400 20 C 6.826386 4.720848 5.237993 13.559319 3.841439 21 C 6.047869 2.196904 1.322915 12.271374 3.592779 22 C 2.313637 6.461973 7.933934 7.770536 4.805827 23 C 7.388275 5.367056 5.445453 14.481175 4.329588 24 C 2.452006 6.698570 8.599533 5.392198 5.541373 25 C 6.393897 1.322885 1.352374 11.729481 4.116153 26 C 3.740931 7.871613 9.663115 4.830547 6.827421 27 C 2.827278 6.511831 8.592388 4.832112 5.603580 28 C 4.874850 8.731723 10.591237 3.508915 7.926341 29 C 4.211901 7.523520 9.620421 3.510232 6.895650 30 C 5.068025 8.580241 10.575946 2.591131 7.960823 31 C 6.462643 9.712657 11.714528 1.162478 9.278399 32 H 3.327777 4.960946 6.080588 10.932838 2.142671 33 H 2.957482 2.728611 4.163987 9.442281 2.158854 34 H 4.052665 3.300425 3.916868 11.098496 2.193348 35 H 2.786650 5.283350 7.156338 9.301395 2.825798 36 H 4.056754 5.498576 6.956659 11.050978 2.763858 37 H 3.253757 6.380985 7.967318 10.131048 3.498646 38 H 3.779301 1.924604 4.053508 9.705100 1.932045 39 H 5.262970 3.549464 4.946802 11.503286 2.706994 40 H 7.578347 6.047556 5.742879 15.050563 4.727332 41 H 7.568411 5.299462 5.827976 13.969148 4.711577 42 H 6.398489 3.226009 2.151713 12.878543 4.001161 43 H 3.357429 7.319035 8.674767 7.741887 5.824669 44 H 7.098050 2.102355 2.148975 11.892181 4.950476 45 H 4.104274 8.276938 9.910907 5.632043 7.117927 46 H 2.445617 5.775837 7.936351 5.652446 4.823287 47 H 5.841742 9.677769 11.461604 3.490391 8.904973 48 H 4.841549 7.667683 9.824614 3.492913 7.224328 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902753 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822155 4.485575 17 C 3.566685 3.637833 1.396221 3.624634 4.913291 18 C 3.671561 4.440602 5.902380 4.274319 2.218421 19 C 4.436254 4.400037 2.450182 4.840670 5.823001 20 C 4.740654 4.802544 2.440861 4.679556 6.165780 21 C 4.893967 2.531337 3.604581 6.108641 5.428058 22 C 3.911239 4.570750 6.186450 4.755018 2.436641 23 C 5.068375 5.084474 2.796288 5.178008 6.524046 24 C 4.936318 5.562466 7.038328 5.324956 3.581465 25 C 5.633628 3.474077 4.211853 6.558675 6.141965 26 C 6.165911 6.696823 8.332079 6.600545 4.727164 27 C 5.215394 5.817139 7.052304 5.366809 4.118166 28 C 7.356752 7.825350 9.435242 7.674169 5.974061 29 C 6.577244 7.084386 8.321730 6.637895 5.503196 30 C 7.538503 7.999530 9.435842 7.695215 6.303438 31 C 8.912711 9.321886 10.734779 9.000650 7.713839 32 H 1.094529 2.815319 2.630509 2.150944 2.107915 33 H 2.798937 1.093116 3.463062 4.145808 2.576944 34 H 2.761200 1.090013 2.831088 4.230368 3.117160 35 H 2.163891 4.179222 3.540507 1.090952 2.740784 36 H 2.170751 4.235652 2.695548 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777447 3.744243 39 H 3.755428 3.871275 2.129541 3.635111 4.939406 40 H 5.147264 5.084136 3.426236 5.618066 6.463659 41 H 5.624586 5.710981 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912452 6.384246 5.611306 43 H 4.945783 5.447452 7.187887 5.796359 3.496764 44 H 6.481318 4.457013 5.009795 7.273819 6.979392 45 H 6.352761 6.870019 8.599363 6.909053 4.857619 46 H 4.561174 5.220400 6.206670 4.604033 3.709174 47 H 8.296812 8.726571 10.419219 8.650216 6.871336 48 H 7.040637 7.519235 8.571924 6.966129 6.134250 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636830 6.811438 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733858 4.287355 6.818508 4.491436 4.968104 22 C 6.653073 7.288294 1.372841 8.005439 8.554126 23 C 2.367677 2.385499 8.642313 1.386613 1.385708 24 C 7.910805 7.791056 1.469613 9.261205 9.159365 25 C 4.869839 4.320268 7.246753 5.536082 5.045467 26 C 9.122219 9.148247 2.509674 10.487172 10.513432 27 C 8.110618 7.571595 2.480084 9.410831 8.942270 28 C 10.317350 10.141873 3.778319 11.674589 11.519794 29 C 9.431060 8.739431 3.759510 10.714033 10.099478 30 C 10.461332 9.964238 4.270470 11.783208 11.337530 31 C 11.806477 11.181515 5.699102 13.113749 12.544870 32 H 2.737050 3.849666 4.306281 3.965763 4.815726 33 H 4.135067 4.487949 3.618169 5.466189 5.743635 34 H 2.891705 4.126896 4.774061 4.169121 5.121121 35 H 4.555618 3.838205 4.085086 5.574625 4.989640 36 H 3.359778 2.996225 5.340808 4.140548 3.838752 37 H 4.536608 4.625539 4.294877 5.497350 5.570173 38 H 4.016865 2.900670 4.922070 5.071808 4.220002 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662471 4.779976 7.091235 4.347853 5.340113 43 H 7.571431 8.327550 2.219110 8.913139 9.580152 44 H 5.756530 4.869194 7.952457 6.317573 5.499403 45 H 9.245060 9.539803 2.743334 10.612913 10.879479 46 H 7.347814 6.611906 2.666417 8.602699 7.970669 47 H 11.248750 11.171937 4.654449 12.614972 12.548763 48 H 9.771288 8.822275 4.627365 10.999141 10.148651 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035126 8.843289 0.000000 24 C 7.812681 2.537656 9.795535 0.000000 25 C 2.088218 7.656728 5.589204 7.940959 0.000000 26 C 8.862156 3.026628 11.096593 1.402549 9.064217 27 C 7.970093 3.773514 9.753580 1.402124 7.743689 28 C 9.899348 4.409308 12.200117 2.423994 9.888178 29 C 9.106495 4.955317 10.987181 2.424555 8.688447 30 C 10.014610 5.216014 12.155824 2.801068 9.721233 31 C 11.241058 6.621020 13.425770 4.229720 10.797775 32 H 4.930327 4.212156 4.836406 5.685532 6.023365 33 H 3.204253 3.815508 6.126467 4.642639 3.869750 34 H 2.645208 4.589951 5.111003 6.037890 4.133855 35 H 6.389553 4.861594 5.729228 4.885459 6.511156 36 H 6.128672 5.779454 4.317205 6.388273 6.558664 37 H 6.990755 4.636514 5.931931 5.352041 7.578439 38 H 3.677790 5.656158 5.121138 5.612091 3.142321 39 H 4.678456 7.270172 3.372959 7.412483 4.269625 40 H 5.000003 8.506773 2.161902 9.977052 6.282067 41 H 5.756079 9.426848 2.144175 9.832056 5.514597 42 H 1.081217 6.932730 5.129950 8.201068 3.147972 43 H 7.601879 1.080651 9.814572 2.947164 8.461420 44 H 3.133818 8.477089 6.176580 8.506045 1.081399 45 H 9.018641 2.730282 11.340677 2.164134 9.447539 46 H 7.359575 4.036569 8.847521 2.145799 7.026402 47 H 10.755780 5.070230 13.190922 3.407444 10.804917 48 H 9.429967 5.897183 11.140151 3.408207 8.785013 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426153 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136973 8.072388 7.515535 8.387995 33 H 5.723001 4.950888 6.823961 6.188563 7.029266 34 H 7.064726 6.497705 8.284416 7.805159 8.616496 35 H 6.221832 4.672707 7.160926 5.858559 7.009851 36 H 7.681633 6.353302 8.739091 7.592323 8.704883 37 H 6.510042 5.542184 7.606026 6.792220 7.733758 38 H 6.935859 5.266405 7.790166 6.342350 7.536024 39 H 8.799242 7.013701 9.684907 8.089051 9.373505 40 H 11.144192 10.235098 12.380560 11.565725 12.578972 41 H 11.211409 9.484427 12.144839 10.563657 11.854744 42 H 9.182168 8.519656 10.299908 9.712120 10.545904 43 H 2.919667 4.319341 4.254878 5.319395 5.297113 44 H 9.628482 8.158736 10.340789 8.982068 10.048009 45 H 1.085005 3.403577 2.130623 3.873398 3.387964 46 H 3.392129 1.084216 3.872141 2.147897 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346495 3.260659 0.000000 34 H 9.978104 2.602796 1.779958 0.000000 35 H 8.251257 3.058822 4.252114 4.736961 0.000000 36 H 9.983301 2.498967 4.712830 4.525491 1.776459 37 H 9.042186 2.476298 4.854051 4.871671 1.774445 38 H 8.703344 4.031755 2.589339 3.459934 3.477966 39 H 10.522045 4.307727 4.524263 4.585402 3.528872 40 H 13.936261 4.492657 6.144198 4.648944 6.446981 41 H 12.999040 5.794667 6.597303 6.122060 5.549836 42 H 11.818717 4.889800 3.589296 2.545014 6.822236 43 H 6.631449 5.145562 4.654412 5.370176 5.918736 44 H 11.027640 6.955228 4.763436 5.186010 7.107046 45 H 4.580330 6.837408 5.915448 7.075692 6.690346 46 H 4.597039 5.568323 4.474206 5.998529 3.809786 47 H 2.673509 8.950707 7.707145 9.120097 8.182296 48 H 2.674384 8.044798 6.687001 8.335515 6.072977 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978506 4.812851 0.000000 39 H 3.147050 4.691983 2.415591 0.000000 40 H 4.946933 6.145432 6.049634 4.949997 0.000000 41 H 4.506559 6.274900 4.770414 2.500502 4.298465 42 H 6.392532 7.163952 4.507658 5.346131 4.635688 43 H 6.816067 5.598811 6.649570 8.330707 9.346438 44 H 7.242011 8.324912 3.666387 4.653253 7.098186 45 H 7.995410 6.727300 7.455642 9.302934 11.180920 46 H 5.518211 4.924271 4.365622 5.997807 9.479381 47 H 9.726717 8.522551 8.817017 10.741571 13.283002 48 H 7.835641 7.201697 6.436554 8.065901 11.908703 41 42 43 44 45 41 H 0.000000 42 H 6.217549 0.000000 43 H 10.472032 7.596051 0.000000 44 H 5.778476 4.165006 9.283907 0.000000 45 H 11.649239 9.215961 2.257420 10.094386 0.000000 46 H 8.466161 7.973006 4.789488 7.416427 4.295726 47 H 13.195587 11.109056 4.704664 11.264571 2.453958 48 H 10.508253 10.124876 6.341297 8.959887 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758285 0.0625719 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480263845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3045 1654. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000440 -0.000002661 -0.000001234 2 9 0.000000263 -0.000001870 -0.000000390 3 9 -0.000000405 0.000001097 0.000000234 4 8 -0.000000349 0.000001305 0.000000587 5 7 0.000000390 -0.000000749 0.000002494 6 7 0.000000350 -0.000000288 -0.000000735 7 7 -0.000000843 0.000000223 0.000003361 8 7 -0.000000082 -0.000000837 0.000003983 9 7 -0.000000424 0.000001894 -0.000000594 10 6 -0.000000105 0.000000099 0.000000237 11 6 0.000000078 -0.000000298 -0.000001545 12 6 0.000000080 -0.000001030 0.000001016 13 6 -0.000000005 0.000000288 0.000000338 14 6 -0.000000112 0.000000988 -0.000002149 15 6 0.000000720 -0.000000656 -0.000001788 16 6 0.000000451 -0.000000587 0.000000173 17 6 -0.000000354 0.000001635 0.000000344 18 6 0.000000131 -0.000000873 -0.000001660 19 6 -0.000000296 -0.000000430 -0.000000260 20 6 -0.000000299 0.000001897 0.000000427 21 6 0.000000303 -0.000001759 0.000003190 22 6 0.000000505 -0.000002143 -0.000002084 23 6 0.000000040 0.000000844 0.000000573 24 6 -0.000000138 -0.000000467 -0.000001220 25 6 0.000000231 0.000000521 0.000004144 26 6 0.000000054 -0.000000959 -0.000001684 27 6 -0.000000101 0.000000845 -0.000000462 28 6 0.000000095 -0.000000360 -0.000001632 29 6 -0.000000132 0.000001498 -0.000000502 30 6 -0.000000139 0.000000813 -0.000000858 31 6 -0.000000289 0.000001482 -0.000000661 32 1 0.000000230 -0.000001214 -0.000001500 33 1 0.000000234 -0.000001182 0.000001135 34 1 0.000000348 -0.000002037 0.000000932 35 1 -0.000000236 0.000001634 -0.000001942 36 1 -0.000000223 0.000001208 -0.000002237 37 1 0.000000081 0.000000515 -0.000003285 38 1 -0.000000241 0.000001100 0.000001559 39 1 -0.000000498 0.000002371 0.000000641 40 1 0.000000304 -0.000001176 -0.000000144 41 1 -0.000000531 0.000002851 0.000000804 42 1 0.000000276 -0.000002461 0.000003133 43 1 0.000000623 -0.000003042 -0.000001744 44 1 -0.000000465 0.000001022 0.000005052 45 1 0.000000484 -0.000002064 -0.000001659 46 1 -0.000000206 0.000001487 -0.000000629 47 1 0.000000229 -0.000001008 -0.000001461 48 1 -0.000000466 0.000002534 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005052 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000103 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.09D-11 DEPred=-1.96D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.22914004D-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: 0.33551 0.66449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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-0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.476558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706921 2.571207 2 9 0 -3.564564 -1.105297 1.741179 3 9 0 -7.000141 -1.093520 -1.430068 4 8 0 -0.861769 0.275469 -1.258440 5 7 0 -2.122293 2.034148 0.721345 6 7 0 1.547170 -1.025372 0.236492 7 7 0 -1.818819 2.733218 -0.392202 8 7 0 -3.501140 3.733179 0.724229 9 7 0 8.640329 0.951448 -1.672318 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886398 -1.566810 0.263285 12 6 0 -1.423450 0.801868 1.019779 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518201 -0.931487 15 6 0 0.476645 -1.387767 0.874402 16 6 0 -3.962204 -0.885167 0.468914 17 6 0 -3.505775 -0.253427 -1.770219 18 6 0 2.647598 -0.971238 1.061111 19 6 0 -5.297949 -1.106793 0.179781 20 6 0 -4.837870 -0.462840 -2.111780 21 6 0 -3.127341 2.640813 1.370074 22 6 0 2.399824 -1.308865 2.368516 23 6 0 -5.713309 -0.886414 -1.124674 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675497 3.740227 -0.346837 26 6 0 5.121655 -0.596197 1.253074 27 6 0 4.007531 -0.140564 -0.839252 28 6 0 6.330163 -0.206306 0.701545 29 6 0 5.211329 0.250970 -1.402099 30 6 0 6.381963 0.221156 -0.632888 31 6 0 7.627016 0.623719 -1.206329 32 1 0 -1.531044 -2.011383 1.027995 33 1 0 -0.364659 1.030350 1.166952 34 1 0 -1.837357 0.404588 1.946589 35 1 0 -0.144508 -2.104980 -1.696918 36 1 0 -1.792999 -2.678382 -1.366022 37 1 0 -0.405645 -3.485397 -0.612987 38 1 0 -1.054403 1.230711 -1.320770 39 1 0 -2.797411 0.069832 -2.524668 40 1 0 -5.986400 -1.439269 0.947426 41 1 0 -5.196566 -0.303471 -3.122333 42 1 0 -3.541968 2.262185 2.294063 43 1 0 3.082641 -1.341137 3.205490 44 1 0 -2.695517 4.502733 -1.113392 45 1 0 5.102681 -0.932105 2.284598 46 1 0 3.095812 -0.119829 -1.425652 47 1 0 7.237129 -0.233041 1.295990 48 1 0 5.251762 0.581397 -2.434623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065166 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119295 4.802156 7 N 5.923255 4.725795 6.524353 2.776119 1.349364 8 N 7.145686 4.944600 6.338851 4.780482 2.188135 9 N 9.346871 12.839064 15.775452 9.535099 11.078623 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662779 2.956699 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915652 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387511 5.647977 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133118 4.651441 21 C 5.946716 3.789753 6.065033 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128637 5.859902 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182870 6.602907 25 C 7.064448 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714805 12.425157 6.547432 7.725039 27 C 4.970869 8.057664 11.064629 4.904986 6.688764 28 C 6.075239 9.989727 13.528782 7.469775 8.744372 29 C 6.288260 9.419976 12.285294 6.074847 7.840328 30 C 6.762081 10.311598 13.470136 7.270895 8.800184 31 C 8.186765 11.701656 14.729314 8.496085 10.037642 32 H 2.769123 2.337696 6.065935 3.302333 4.099991 33 H 3.271466 3.889745 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934981 2.524533 5.185750 36 H 4.785599 3.907395 5.443364 3.099033 5.164637 37 H 3.825293 4.602797 7.062300 3.843017 5.932344 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448805 42 H 5.850987 3.412642 6.090063 4.873477 2.130943 43 H 2.446808 6.810665 11.100099 6.172395 6.682429 44 H 7.999598 6.352466 7.067399 4.610144 3.128699 45 H 4.432395 8.685991 12.661086 7.041735 7.965090 46 H 4.899609 7.440468 10.142799 3.980788 6.039688 47 H 6.775535 10.845994 14.521421 8.507400 9.647234 48 H 7.111892 9.899992 12.406595 6.233158 8.151521 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686776 12.684507 0.000000 10 C 3.225040 2.970196 4.486083 10.372388 0.000000 11 C 2.493216 4.448518 5.927835 10.042247 1.560042 12 C 3.574483 2.424895 3.605098 10.418705 1.545763 13 C 4.665268 3.410805 4.381638 11.814023 1.533405 14 C 3.019230 5.375893 7.007239 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648321 12.914405 2.574927 17 C 5.491361 3.696593 4.702693 12.206111 2.546351 18 C 1.376179 5.981972 7.749323 6.861573 4.432242 19 C 6.845838 5.213175 5.191366 14.210637 3.864400 20 C 6.826387 4.720847 5.237973 13.559321 3.841439 21 C 6.047890 2.196904 1.322915 12.271436 3.592774 22 C 2.313636 6.461961 7.933931 7.770537 4.805822 23 C 7.388277 5.367057 5.445436 14.481180 4.329588 24 C 2.452006 6.698588 8.599563 5.392198 5.541381 25 C 6.393913 1.322885 1.352374 11.729540 4.116152 26 C 3.740932 7.871602 9.663114 4.830547 6.827418 27 C 2.827275 6.511899 8.592467 4.832112 5.603604 28 C 4.874851 8.731723 10.591250 3.508915 7.926343 29 C 4.211899 7.523591 9.620508 3.510232 6.895674 30 C 5.068025 8.580280 10.576000 2.591131 7.960836 31 C 6.462643 9.712702 11.714591 1.162478 9.278414 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957506 2.728608 4.163989 9.442324 2.158854 34 H 4.052683 3.300425 3.916868 11.098533 2.193349 35 H 2.786647 5.283347 7.156328 9.301382 2.825795 36 H 4.056751 5.498582 6.956652 11.050965 2.763861 37 H 3.253740 6.380986 7.967313 10.131013 3.498647 38 H 3.779307 1.924603 4.053503 9.705122 1.932045 39 H 5.262971 3.549461 4.946784 11.503288 2.706995 40 H 7.578351 6.047560 5.742870 15.050574 4.727331 41 H 7.568410 5.299459 5.827954 13.969146 4.711577 42 H 6.398512 3.226009 2.151713 12.878609 4.001155 43 H 3.357428 7.319020 8.674763 7.741890 5.824663 44 H 7.098065 2.102355 2.148974 11.892242 4.950476 45 H 4.104278 8.276896 9.910871 5.632043 7.117915 46 H 2.445613 5.775941 7.936462 5.652446 4.823324 47 H 5.841743 9.677751 11.461598 3.490393 8.904968 48 H 4.841546 7.667785 9.824732 3.492912 7.224360 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562486 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165912 6.696821 8.332077 6.600552 4.727165 27 C 5.215391 5.817192 7.052320 5.366781 4.118165 28 C 7.356753 7.825357 9.435243 7.674170 5.974061 29 C 6.577242 7.084439 8.321747 6.637867 5.503195 30 C 7.538503 7.999562 9.435851 7.695202 6.303438 31 C 8.912710 9.321921 10.734789 9.000635 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611313 43 H 4.945783 5.447445 7.187884 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352766 6.869994 8.599355 6.909075 4.857622 46 H 4.561169 5.220478 6.206695 4.603987 3.709171 47 H 8.296813 8.726566 10.419216 8.650225 6.871337 48 H 7.040633 7.519305 8.571947 6.966089 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287339 6.818525 4.491424 4.968086 22 C 6.653075 7.288290 1.372841 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869839 4.320260 7.246762 5.536080 5.045458 26 C 9.122220 9.148242 2.509674 10.487173 10.513428 27 C 8.110635 7.571605 2.480084 9.410843 8.942276 28 C 10.317354 10.141870 3.778319 11.674592 11.519791 29 C 9.431077 8.739441 3.759510 10.714047 10.099484 30 C 10.461343 9.964241 4.270470 11.783217 11.337531 31 C 11.806489 11.181520 5.699103 13.113759 12.544873 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891707 4.126896 4.774075 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996228 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016866 2.900671 4.922067 5.071810 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662456 4.779958 7.091256 4.347835 5.340091 43 H 7.571432 8.327546 2.219110 8.913142 9.580149 44 H 5.756532 4.869188 7.952465 6.317573 5.499397 45 H 9.245055 9.539794 2.743335 10.612911 10.879472 46 H 7.347837 6.611923 2.666417 8.602717 7.970680 47 H 11.248750 11.171931 4.654449 12.614973 12.548757 48 H 9.771310 8.822291 4.627364 10.999158 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812711 2.537657 9.795537 0.000000 25 C 2.088218 7.656720 5.589199 7.940982 0.000000 26 C 8.862158 3.026627 11.096592 1.402549 9.064208 27 C 7.970167 3.773516 9.753588 1.402124 7.743763 28 C 9.899364 4.409308 12.200117 2.423994 9.888182 29 C 9.106575 4.955319 10.987189 2.424555 8.688528 30 C 10.014661 5.216015 12.155828 2.801069 9.721279 31 C 11.241116 6.621021 13.425775 4.229721 10.797829 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815501 6.126466 4.642664 3.869750 34 H 2.645209 4.589950 5.111003 6.037912 4.133856 35 H 6.389545 4.861602 5.729216 4.885456 6.511149 36 H 6.128664 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636519 5.931934 5.352022 7.578437 38 H 3.677785 5.656144 5.121140 5.612096 3.142318 39 H 4.678441 7.270166 3.372959 7.412481 4.269615 40 H 4.999992 8.506777 2.161903 9.977059 6.282067 41 H 5.756060 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932736 5.129928 8.201103 3.147972 43 H 7.601878 1.080651 9.814572 2.947165 8.461408 44 H 3.133818 8.477078 6.176577 8.506067 1.081399 45 H 9.018612 2.730280 11.340673 2.164135 9.447497 46 H 7.359678 4.036572 8.847534 2.145799 7.026513 47 H 10.755778 5.070229 13.190919 3.407444 10.804901 48 H 9.430072 5.897184 11.140162 3.408207 8.785129 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805279 6.136969 8.072388 7.515530 8.387994 33 H 5.722999 4.950953 6.823970 6.188627 7.029304 34 H 7.064728 6.497754 8.284426 7.805209 8.616528 35 H 6.221844 4.672680 7.160933 5.858533 7.009842 36 H 7.681641 6.353279 8.739094 7.592300 8.704873 37 H 6.510046 5.542132 7.606021 6.792168 7.733728 38 H 6.935846 5.266443 7.790160 6.342390 7.536041 39 H 8.799235 7.013710 9.684902 8.089060 9.373507 40 H 11.144195 10.235111 12.380565 11.565739 12.578982 41 H 11.211403 9.484429 12.144834 10.563660 11.854742 42 H 9.182176 8.519730 10.299929 9.712199 10.545958 43 H 2.919665 4.319344 4.254878 5.319399 5.297115 44 H 9.628469 8.158811 10.340790 8.982152 10.048055 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346537 3.260659 0.000000 34 H 9.978139 2.602798 1.779958 0.000000 35 H 8.251245 3.058822 4.252118 4.736963 0.000000 36 H 9.983289 2.498965 4.712834 4.525491 1.776459 37 H 9.042153 2.476301 4.854053 4.871675 1.774444 38 H 8.703365 4.031756 2.589335 3.459932 3.477963 39 H 10.522047 4.307732 4.524261 4.585402 3.528863 40 H 13.936271 4.492661 6.144199 4.648946 6.446971 41 H 12.999039 5.794673 6.597300 6.122059 5.549823 42 H 11.818778 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654402 5.370173 5.918745 44 H 11.027695 6.955231 4.763435 5.186011 7.107040 45 H 4.580330 6.837412 5.915418 7.075671 6.690373 46 H 4.597039 5.568317 4.474301 5.998598 3.809735 47 H 2.673509 8.950708 7.707139 9.120095 8.182311 48 H 2.674384 8.044792 6.687083 8.335579 6.072936 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691985 2.415592 0.000000 40 H 4.946923 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346115 4.635670 43 H 6.816070 5.598817 6.649553 8.330699 9.346442 44 H 7.242015 8.324911 3.666386 4.653246 7.098187 45 H 7.995431 6.727329 7.455611 9.302923 11.180920 46 H 5.518173 4.924193 4.365689 5.997824 9.479399 47 H 9.726727 8.522559 8.817001 10.741562 13.283004 48 H 7.835606 7.201627 6.436613 8.065915 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472028 7.596056 0.000000 44 H 5.778468 4.165007 9.283892 0.000000 45 H 11.649231 9.215939 2.257413 10.094339 0.000000 46 H 8.466168 7.973104 4.789493 7.416540 4.295727 47 H 13.195580 11.109060 4.704661 11.264552 2.453956 48 H 10.508258 10.124979 6.341301 8.960009 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476284755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2528 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000002518 -0.000001691 2 9 0.000000367 -0.000001857 -0.000000358 3 9 -0.000000238 0.000001114 0.000000317 4 8 -0.000000250 0.000001219 0.000000522 5 7 0.000000134 -0.000000823 0.000002393 6 7 0.000000097 -0.000000201 -0.000001148 7 7 -0.000000223 0.000000299 0.000003155 8 7 0.000000007 -0.000000796 0.000004351 9 7 -0.000000272 0.000001980 -0.000000629 10 6 -0.000000017 0.000000065 0.000000134 11 6 0.000000107 -0.000000324 -0.000001266 12 6 0.000000135 -0.000001052 0.000001138 13 6 -0.000000075 0.000000323 0.000000242 14 6 -0.000000087 0.000000859 -0.000002218 15 6 0.000000233 -0.000000844 -0.000001425 16 6 0.000000153 -0.000000632 -0.000000007 17 6 -0.000000346 0.000001580 0.000000461 18 6 0.000000231 -0.000000945 -0.000001358 19 6 0.000000071 -0.000000397 -0.000000008 20 6 -0.000000353 0.000001870 0.000000540 21 6 0.000000147 -0.000001485 0.000003268 22 6 0.000000517 -0.000002246 -0.000001708 23 6 -0.000000167 0.000000873 0.000000264 24 6 0.000000088 -0.000000359 -0.000001223 25 6 -0.000000205 0.000000174 0.000004261 26 6 0.000000262 -0.000001050 -0.000001480 27 6 -0.000000119 0.000000959 -0.000000778 28 6 0.000000165 -0.000000445 -0.000001382 29 6 -0.000000227 0.000001557 -0.000000601 30 6 -0.000000059 0.000000858 -0.000000911 31 6 -0.000000484 0.000001375 -0.000000618 32 1 0.000000254 -0.000001088 -0.000001599 33 1 0.000000185 -0.000001182 0.000001159 34 1 0.000000341 -0.000002008 0.000000848 35 1 -0.000000227 0.000001646 -0.000001960 36 1 -0.000000160 0.000001248 -0.000002208 37 1 0.000000022 0.000000567 -0.000003255 38 1 -0.000000290 0.000001212 0.000001486 39 1 -0.000000476 0.000002346 0.000000682 40 1 0.000000231 -0.000001175 -0.000000198 41 1 -0.000000566 0.000002841 0.000000771 42 1 0.000000331 -0.000002420 0.000003002 43 1 0.000000646 -0.000003047 -0.000001799 44 1 -0.000000382 0.000000960 0.000005019 45 1 0.000000465 -0.000002069 -0.000001777 46 1 -0.000000254 0.000001498 -0.000000603 47 1 0.000000229 -0.000001019 -0.000001505 48 1 -0.000000479 0.000002563 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005019 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000021 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= 1.14D-11 DEPred=-4.48D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.77207155D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86857 0.13143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 -0.00000 0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 -0.00000 0.00000 0.00000 0.00000 1.09640 D12 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D13 2.10486 0.00000 0.00000 0.00000 0.00000 2.10486 D14 -2.09319 -0.00000 0.00000 0.00000 0.00000 -2.09319 D15 -0.03239 0.00000 0.00000 0.00000 0.00000 -0.03239 D16 -0.00604 -0.00000 0.00000 -0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 -0.00000 -0.00000 -0.00000 -3.10362 D19 0.04527 0.00000 -0.00000 -0.00000 -0.00000 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 0.00000 0.00000 -0.00000 0.00000 -3.12302 D22 0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 -0.00000 0.00000 -3.13453 D24 0.00473 0.00000 0.00000 -0.00000 0.00000 0.00473 D25 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 0.00000 -0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 -0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98516 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82146 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93754 0.00000 0.00000 0.00000 0.00000 -2.93753 D38 -0.88864 0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 -0.00000 -0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 -0.00000 -0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 -0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 -0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 -0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 -0.00000 0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 0.00000 -3.11751 D61 1.06367 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0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04979 0.00000 0.00001 -0.00000 0.00001 -3.04978 D90 0.09235 0.00000 0.00001 -0.00000 0.00001 0.09236 D91 0.09605 0.00000 0.00001 -0.00000 0.00001 0.09605 D92 -3.04500 0.00000 0.00001 -0.00000 0.00001 -3.04499 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.029328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706925 2.571206 2 9 0 -3.564562 -1.105295 1.741180 3 9 0 -7.000143 -1.093520 -1.430063 4 8 0 -0.861770 0.275466 -1.258443 5 7 0 -2.122289 2.034148 0.721341 6 7 0 1.547169 -1.025373 0.236492 7 7 0 -1.818816 2.733216 -0.392208 8 7 0 -3.501133 3.733182 0.724224 9 7 0 8.640326 0.951458 -1.672313 10 6 0 -1.551565 -0.214009 -0.138224 11 6 0 -0.886399 -1.566812 0.263285 12 6 0 -1.423448 0.801868 1.019776 13 6 0 -3.028293 -0.454904 -0.473743 14 6 0 -0.802946 -2.518204 -0.931486 15 6 0 0.476645 -1.387769 0.874402 16 6 0 -3.962203 -0.885166 0.468916 17 6 0 -3.505776 -0.253429 -1.770219 18 6 0 2.647597 -0.971240 1.061111 19 6 0 -5.297949 -1.106791 0.179785 20 6 0 -4.837872 -0.462842 -2.111778 21 6 0 -3.127335 2.640816 1.370071 22 6 0 2.399824 -1.308869 2.368515 23 6 0 -5.713310 -0.886414 -1.124671 24 6 0 3.942188 -0.567592 0.494663 25 6 0 -2.675493 3.740226 -0.346842 26 6 0 5.121655 -0.596204 1.253072 27 6 0 4.007528 -0.140555 -0.839249 28 6 0 6.330163 -0.206311 0.701545 29 6 0 5.211326 0.250981 -1.402095 30 6 0 6.381961 0.221161 -0.632885 31 6 0 7.627013 0.623726 -1.206325 32 1 0 -1.531045 -2.011383 1.027995 33 1 0 -0.364656 1.030348 1.166948 34 1 0 -1.837354 0.404590 1.946587 35 1 0 -0.144508 -2.104983 -1.696918 36 1 0 -1.793001 -2.678385 -1.366022 37 1 0 -0.405647 -3.485400 -0.612986 38 1 0 -1.054403 1.230707 -1.320774 39 1 0 -2.797413 0.069828 -2.524669 40 1 0 -5.986400 -1.439265 0.947430 41 1 0 -5.196569 -0.303474 -3.122331 42 1 0 -3.541961 2.262190 2.294061 43 1 0 3.082640 -1.341142 3.205489 44 1 0 -2.695512 4.502731 -1.113399 45 1 0 5.102682 -0.932120 2.284594 46 1 0 3.095809 -0.119815 -1.425647 47 1 0 7.237129 -0.233051 1.295988 48 1 0 5.251758 0.581416 -2.434617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602967 4.267239 6.291518 0.000000 5 N 5.065169 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119295 4.802153 7 N 5.923258 4.725795 6.524353 2.776119 1.349364 8 N 7.145688 4.944601 6.338854 4.780482 2.188135 9 N 9.346870 12.839060 15.775452 9.535097 11.078614 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662782 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647975 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946718 3.789754 6.065035 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128639 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628514 11.122759 5.182870 6.602902 25 C 7.064451 5.350641 6.575794 4.015616 2.087523 26 C 4.701109 8.714803 12.425157 6.547434 7.725038 27 C 4.970869 8.057660 11.064629 4.904983 6.688754 28 C 6.075239 9.989725 13.528782 7.469776 8.744369 29 C 6.288259 9.419973 12.285294 6.074844 7.840318 30 C 6.762081 10.311595 13.470136 7.270894 8.800177 31 C 8.186765 11.701652 14.729314 8.496084 10.037633 32 H 2.769122 2.337696 6.065933 3.302333 4.099991 33 H 3.271469 3.889744 7.435385 2.588337 2.072547 34 H 3.395949 2.303300 6.348266 3.352709 2.058610 35 H 4.378564 4.951431 6.934983 2.524532 5.185750 36 H 4.785598 3.907396 5.443365 3.099032 5.164637 37 H 3.825291 4.602798 7.062300 3.843017 5.932343 38 H 5.198624 4.597104 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850988 3.412644 6.090066 4.873478 2.130943 43 H 2.446808 6.810663 11.100098 6.172397 6.682430 44 H 7.999601 6.352466 7.067400 4.610143 3.128699 45 H 4.432394 8.685990 12.661086 7.041737 7.965094 46 H 4.899609 7.440464 10.142799 3.980783 6.039674 47 H 6.775534 10.845992 14.521421 8.507401 9.647234 48 H 7.111892 9.899988 12.406595 6.233154 8.151507 6 7 8 9 10 6 N 0.000000 7 N 5.084497 0.000000 8 N 6.954645 2.253119 0.000000 9 N 7.606857 10.686767 12.684495 0.000000 10 C 3.225039 2.970196 4.486084 10.372385 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574480 2.424895 3.605098 10.418698 1.545763 13 C 4.665268 3.410804 4.381639 11.814021 1.533405 14 C 3.019232 5.375892 7.007240 10.087753 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648323 12.914403 2.574927 17 C 5.491361 3.696593 4.702695 12.206111 2.546351 18 C 1.376179 5.981971 7.749320 6.861572 4.432241 19 C 6.845837 5.213175 5.191368 14.210636 3.864400 20 C 6.826388 4.720847 5.237976 13.559321 3.841438 21 C 6.047887 2.196903 1.322916 12.271425 3.592775 22 C 2.313636 6.461963 7.933931 7.770537 4.805823 23 C 7.388277 5.367057 5.445439 14.481180 4.329588 24 C 2.452006 6.698585 8.599558 5.392198 5.541380 25 C 6.393910 1.322884 1.352374 11.729529 4.116153 26 C 3.740932 7.871602 9.663112 4.830547 6.827418 27 C 2.827276 6.511889 8.592455 4.832112 5.603601 28 C 4.874851 8.731722 10.591246 3.508915 7.926342 29 C 4.211899 7.523580 9.620494 3.510231 6.895671 30 C 5.068025 8.580273 10.575991 2.591131 7.960835 31 C 6.462643 9.712694 11.714580 1.162478 9.278412 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957502 2.728609 4.163989 9.442316 2.158854 34 H 4.052680 3.300425 3.916868 11.098526 2.193349 35 H 2.786648 5.283346 7.156328 9.301385 2.825795 36 H 4.056751 5.498581 6.956654 11.050967 2.763861 37 H 3.253742 6.380985 7.967314 10.131017 3.498647 38 H 3.779306 1.924603 4.053503 9.705119 1.932045 39 H 5.262972 3.549461 4.946786 11.503289 2.706995 40 H 7.578351 6.047559 5.742872 15.050572 4.727331 41 H 7.568411 5.299459 5.827957 13.969147 4.711577 42 H 6.398508 3.226009 2.151714 12.878597 4.001156 43 H 3.357428 7.319022 8.674763 7.741889 5.824663 44 H 7.098062 2.102355 2.148974 11.892231 4.950476 45 H 4.104277 8.276901 9.910875 5.632043 7.117917 46 H 2.445614 5.775926 7.936446 5.652445 4.823320 47 H 5.841742 9.677753 11.461597 3.490392 8.904969 48 H 4.841546 7.667770 9.824714 3.492912 7.224355 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440611 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802543 2.440860 4.679554 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562483 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165912 6.696820 8.332077 6.600551 4.727165 27 C 5.215392 5.817184 7.052318 5.366785 4.118165 28 C 7.356752 7.825355 9.435242 7.674170 5.974061 29 C 6.577242 7.084431 8.321745 6.637871 5.503195 30 C 7.538503 7.999557 9.435850 7.695204 6.303438 31 C 8.912710 9.321915 10.734788 9.000637 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117165 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083042 2.871313 3.912440 6.384240 5.611312 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352765 6.869997 8.599356 6.909073 4.857621 46 H 4.561170 5.220467 6.206693 4.603994 3.709172 47 H 8.296813 8.726565 10.419216 8.650224 6.871336 48 H 7.040634 7.519295 8.571944 6.966095 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287341 6.818522 4.491426 4.968089 22 C 6.653074 7.288291 1.372840 8.005441 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261210 9.159365 25 C 4.869840 4.320261 7.246760 5.536081 5.045460 26 C 9.122219 9.148243 2.509674 10.487173 10.513429 27 C 8.110633 7.571604 2.480084 9.410842 8.942276 28 C 10.317353 10.141871 3.778319 11.674592 11.519792 29 C 9.431074 8.739441 3.759510 10.714045 10.099484 30 C 10.461341 9.964242 4.270470 11.783216 11.337532 31 C 11.806487 11.181520 5.699102 13.113758 12.544873 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618180 5.466190 5.743633 34 H 2.891706 4.126896 4.774072 4.169122 5.121120 35 H 4.555611 3.838196 4.085089 5.574617 4.989629 36 H 3.359773 2.996228 5.340808 4.140542 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779961 7.091253 4.347838 5.340094 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869189 7.952463 6.317574 5.499398 45 H 9.245055 9.539795 2.743335 10.612910 10.879473 46 H 7.347835 6.611922 2.666417 8.602715 7.970680 47 H 11.248749 11.171932 4.654449 12.614972 12.548758 48 H 9.771307 8.822290 4.627364 10.999157 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035113 8.843289 0.000000 24 C 7.812706 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589200 7.940978 0.000000 26 C 8.862157 3.026627 11.096592 1.402549 9.064208 27 C 7.970156 3.773515 9.753588 1.402124 7.743752 28 C 9.899360 4.409307 12.200117 2.423994 9.888180 29 C 9.106563 4.955318 10.987189 2.424555 8.688516 30 C 10.014652 5.216015 12.155828 2.801069 9.721271 31 C 11.241106 6.621021 13.425775 4.229720 10.797820 32 H 4.930326 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815502 6.126466 4.642660 3.869750 34 H 2.645209 4.589950 5.111003 6.037908 4.133856 35 H 6.389545 4.861601 5.729217 4.885457 6.511149 36 H 6.128666 5.779456 4.317202 6.388269 6.558665 37 H 6.990753 4.636518 5.931934 5.352024 7.578437 38 H 3.677785 5.656146 5.121140 5.612095 3.142318 39 H 4.678443 7.270167 3.372959 7.412482 4.269616 40 H 4.999994 8.506775 2.161903 9.977057 6.282068 41 H 5.756062 9.426844 2.144175 9.832054 5.514588 42 H 1.081217 6.932735 5.129931 8.201097 3.147972 43 H 7.601878 1.080651 9.814571 2.947164 8.461410 44 H 3.133818 8.477079 6.176578 8.506063 1.081398 45 H 9.018614 2.730280 11.340673 2.164135 9.447501 46 H 7.359663 4.036571 8.847533 2.145799 7.026497 47 H 10.755776 5.070229 13.190919 3.407444 10.804902 48 H 9.430056 5.897184 11.140161 3.408207 8.785111 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136969 8.072388 7.515531 8.387994 33 H 5.722998 4.950943 6.823968 6.188617 7.029298 34 H 7.064726 6.497747 8.284423 7.805201 8.616523 35 H 6.221843 4.672685 7.160933 5.858537 7.009844 36 H 7.681640 6.353283 8.739094 7.592304 8.704875 37 H 6.510046 5.542138 7.606021 6.792174 7.733732 38 H 6.935847 5.266438 7.790161 6.342384 7.536039 39 H 8.799237 7.013710 9.684903 8.089060 9.373508 40 H 11.144193 10.235109 12.380563 11.565737 12.578980 41 H 11.211405 9.484430 12.144835 10.563661 11.854743 42 H 9.182174 8.519718 10.299924 9.712187 10.545949 43 H 2.919665 4.319344 4.254877 5.319398 5.297114 44 H 9.628470 8.158800 10.340788 8.982139 10.048047 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346529 3.260660 0.000000 34 H 9.978132 2.602799 1.779958 0.000000 35 H 8.251248 3.058822 4.252117 4.736962 0.000000 36 H 9.983291 2.498965 4.712834 4.525492 1.776459 37 H 9.042157 2.476301 4.854053 4.871675 1.774444 38 H 8.703362 4.031756 2.589335 3.459932 3.477962 39 H 10.522048 4.307731 4.524261 4.585402 3.528864 40 H 13.936269 4.492660 6.144198 4.648945 6.446972 41 H 12.999040 5.794672 6.597301 6.122059 5.549825 42 H 11.818767 4.889799 3.589301 2.545015 6.822228 43 H 6.631450 5.145561 4.654403 5.370173 5.918745 44 H 11.027685 6.955231 4.763435 5.186011 7.107039 45 H 4.580330 6.837411 5.915421 7.075673 6.690371 46 H 4.597039 5.568318 4.474287 5.998588 3.809743 47 H 2.673509 8.950708 7.707138 9.120094 8.182310 48 H 2.674384 8.044793 6.687071 8.335570 6.072942 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415593 0.000000 40 H 4.946925 6.145435 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346117 4.635673 43 H 6.816070 5.598816 6.649556 8.330701 9.346440 44 H 7.242014 8.324911 3.666386 4.653246 7.098188 45 H 7.995429 6.727325 7.455615 9.302925 11.180919 46 H 5.518179 4.924203 4.365680 5.997823 9.479397 47 H 9.726726 8.522557 8.817003 10.741564 13.283003 48 H 7.835612 7.201636 6.436605 8.065915 11.908718 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778469 4.165007 9.283894 0.000000 45 H 11.649233 9.215941 2.257414 10.094345 0.000000 46 H 8.466168 7.973090 4.789492 7.416524 4.295727 47 H 13.195581 11.109058 4.704661 11.264553 2.453956 48 H 10.508259 10.124963 6.341300 8.959990 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477262090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1323 376. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 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 0.000000542 -0.000002522 -0.000001676 2 9 0.000000358 -0.000001864 -0.000000346 3 9 -0.000000231 0.000001114 0.000000317 4 8 -0.000000253 0.000001182 0.000000530 5 7 0.000000086 -0.000000784 0.000002435 6 7 0.000000070 -0.000000225 -0.000001168 7 7 -0.000000191 0.000000291 0.000003146 8 7 -0.000000020 -0.000000860 0.000004382 9 7 -0.000000318 0.000001952 -0.000000611 10 6 -0.000000020 0.000000064 0.000000154 11 6 0.000000103 -0.000000332 -0.000001287 12 6 0.000000152 -0.000001063 0.000001144 13 6 -0.000000068 0.000000323 0.000000221 14 6 -0.000000081 0.000000871 -0.000002230 15 6 0.000000235 -0.000000823 -0.000001441 16 6 0.000000151 -0.000000623 -0.000000025 17 6 -0.000000327 0.000001584 0.000000481 18 6 0.000000217 -0.000000947 -0.000001383 19 6 0.000000053 -0.000000402 -0.000000033 20 6 -0.000000365 0.000001871 0.000000534 21 6 0.000000142 -0.000001500 0.000003278 22 6 0.000000506 -0.000002248 -0.000001648 23 6 -0.000000170 0.000000861 0.000000309 24 6 0.000000094 -0.000000357 -0.000001199 25 6 -0.000000182 0.000000206 0.000004249 26 6 0.000000286 -0.000001041 -0.000001445 27 6 -0.000000131 0.000000956 -0.000000823 28 6 0.000000150 -0.000000426 -0.000001391 29 6 -0.000000192 0.000001543 -0.000000599 30 6 -0.000000053 0.000000865 -0.000000923 31 6 -0.000000415 0.000001402 -0.000000648 32 1 0.000000272 -0.000001090 -0.000001593 33 1 0.000000182 -0.000001181 0.000001163 34 1 0.000000349 -0.000001994 0.000000827 35 1 -0.000000237 0.000001637 -0.000001950 36 1 -0.000000153 0.000001250 -0.000002203 37 1 0.000000022 0.000000565 -0.000003256 38 1 -0.000000293 0.000001236 0.000001481 39 1 -0.000000472 0.000002354 0.000000678 40 1 0.000000237 -0.000001177 -0.000000204 41 1 -0.000000573 0.000002845 0.000000760 42 1 0.000000342 -0.000002403 0.000002963 43 1 0.000000647 -0.000003046 -0.000001797 44 1 -0.000000383 0.000000975 0.000005006 45 1 0.000000459 -0.000002057 -0.000001768 46 1 -0.000000267 0.000001485 -0.000000615 47 1 0.000000228 -0.000001013 -0.000001484 48 1 -0.000000489 0.000002547 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000020 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= 1.14D-11 DEPred=-1.03D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.02145700D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 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0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.267504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706899 2.571208 2 9 0 -3.564568 -1.105316 1.741170 3 9 0 -7.000134 -1.093524 -1.430088 4 8 0 -0.861769 0.275491 -1.258427 5 7 0 -2.122309 2.034146 0.721366 6 7 0 1.547175 -1.025369 0.236489 7 7 0 -1.818832 2.733228 -0.392173 8 7 0 -3.501171 3.733165 0.724251 9 7 0 8.640343 0.951401 -1.672336 10 6 0 -1.551566 -0.213999 -0.138216 11 6 0 -0.886394 -1.566802 0.263282 12 6 0 -1.423460 0.801869 1.019794 13 6 0 -3.028292 -0.454898 -0.473743 14 6 0 -0.802938 -2.518183 -0.931497 15 6 0 0.476649 -1.387757 0.874400 16 6 0 -3.962204 -0.885176 0.468907 17 6 0 -3.505771 -0.253411 -1.770219 18 6 0 2.647602 -0.971229 1.061109 19 6 0 -5.297947 -1.106805 0.179767 20 6 0 -4.837864 -0.462827 -2.111787 21 6 0 -3.127368 2.640797 1.370091 22 6 0 2.399825 -1.308846 2.368516 23 6 0 -5.713304 -0.886415 -1.124688 24 6 0 3.942195 -0.567592 0.494659 25 6 0 -2.675518 3.740230 -0.346806 26 6 0 5.121652 -0.596149 1.253085 27 6 0 4.007548 -0.140623 -0.839274 28 6 0 6.330163 -0.206270 0.701553 29 6 0 5.211349 0.250899 -1.402125 30 6 0 6.381973 0.221132 -0.632899 31 6 0 7.627028 0.623682 -1.206343 32 1 0 -1.531038 -2.011384 1.027988 33 1 0 -0.364671 1.030355 1.166972 34 1 0 -1.837368 0.404580 1.946600 35 1 0 -0.144506 -2.104951 -1.696928 36 1 0 -1.792992 -2.678370 -1.366030 37 1 0 -0.405628 -3.485379 -0.613007 38 1 0 -1.054405 1.230732 -1.320749 39 1 0 -2.797406 0.069858 -2.524663 40 1 0 -5.986399 -1.439291 0.947406 41 1 0 -5.196557 -0.303449 -3.122339 42 1 0 -3.542001 2.262157 2.294072 43 1 0 3.082640 -1.341116 3.205491 44 1 0 -2.695537 4.502743 -1.113354 45 1 0 5.102670 -0.932006 2.284626 46 1 0 3.095836 -0.119924 -1.425685 47 1 0 7.237121 -0.232967 1.296011 48 1 0 5.251789 0.581280 -2.434663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602954 4.267239 6.291517 0.000000 5 N 5.065150 3.602268 6.180959 2.932816 0.000000 6 N 2.560107 5.329200 8.708537 3.119298 4.802172 7 N 5.923238 4.725798 6.524354 2.776119 1.349364 8 N 7.145672 4.944598 6.338837 4.780478 2.188135 9 N 9.346871 12.839079 15.775454 9.535110 11.078665 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361549 2.389612 3.834600 12 C 3.662765 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417233 2.905931 14 C 3.915660 4.094624 6.378361 2.813354 5.019602 15 C 1.747746 4.142764 7.829401 3.017732 4.299700 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744524 3.654433 18 C 2.535796 6.250721 9.964930 4.387510 5.647987 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394561 4.108449 2.353275 4.133118 4.651437 21 C 5.946703 3.789750 6.065020 4.199609 1.341273 22 C 1.711199 6.000747 10.140758 5.128629 5.859897 23 C 7.488705 3.588611 1.338692 4.990521 4.983256 24 C 3.976586 7.628527 11.122761 5.182873 6.602927 25 C 7.064431 5.350642 6.575788 4.015614 2.087523 26 C 4.701110 8.714809 12.425156 6.547425 7.725034 27 C 4.970870 8.057683 11.064635 4.905006 6.688823 28 C 6.075239 9.989733 13.528781 7.469772 8.744377 29 C 6.288261 9.419996 12.285299 6.074867 7.840390 30 C 6.762082 10.311612 13.470138 7.270904 8.800220 31 C 8.186766 11.701670 14.729316 8.496095 10.037681 32 H 2.769124 2.337698 6.065939 3.302334 4.099992 33 H 3.271448 3.889747 7.435385 2.588336 2.072547 34 H 3.395935 2.303303 6.348267 3.352709 2.058610 35 H 4.378575 4.951425 6.934971 2.524530 5.185748 36 H 4.785605 3.907387 5.443360 3.099040 5.164638 37 H 3.825307 4.602798 7.062301 3.843016 5.932344 38 H 5.198606 4.597106 6.384811 0.976462 2.440517 39 H 6.457116 4.490758 4.496051 2.322139 3.853685 40 H 6.932523 2.570383 2.607622 5.836780 5.200678 41 H 8.350053 5.192312 2.596309 4.753917 5.448800 42 H 5.850977 3.412636 6.090045 4.873473 2.130944 43 H 2.446807 6.810669 11.100101 6.172386 6.682422 44 H 7.999581 6.352468 7.067395 4.610143 3.128699 45 H 4.432395 8.685988 12.661084 7.041719 7.965059 46 H 4.899611 7.440494 10.142807 3.980825 6.039775 47 H 6.775534 10.845996 14.521419 8.507391 9.647224 48 H 7.111893 9.900017 12.406602 6.233188 8.151605 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954665 2.253119 0.000000 9 N 7.606857 10.686817 12.684566 0.000000 10 C 3.225047 2.970197 4.486080 10.372401 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574499 2.424895 3.605098 10.418736 1.545763 13 C 4.665272 3.410806 4.381630 11.814032 1.533404 14 C 3.019224 5.375894 7.007234 10.087736 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648314 12.914416 2.574927 17 C 5.491362 3.696592 4.702680 12.206115 2.546351 18 C 1.376179 5.981978 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191356 14.210645 3.864400 20 C 6.826388 4.720847 5.237958 13.559322 3.841438 21 C 6.047908 2.196903 1.322916 12.271490 3.592771 22 C 2.313635 6.461952 7.933930 7.770539 4.805818 23 C 7.388279 5.367058 5.445423 14.481183 4.329588 24 C 2.452006 6.698605 8.599589 5.392198 5.541387 25 C 6.393928 1.322884 1.352374 11.729591 4.116152 26 C 3.740933 7.871590 9.663111 4.830547 6.827415 27 C 2.827273 6.511959 8.592538 4.832112 5.603625 28 C 4.874852 8.731723 10.591260 3.508915 7.926344 29 C 4.211898 7.523656 9.620585 3.510231 6.895695 30 C 5.068025 8.580313 10.576047 2.591131 7.960848 31 C 6.462643 9.712740 11.714645 1.162478 9.278427 32 H 3.327775 4.960950 6.080586 10.932833 2.142673 33 H 2.957526 2.728606 4.163991 9.442362 2.158854 34 H 4.052699 3.300425 3.916869 11.098565 2.193349 35 H 2.786644 5.283345 7.156320 9.301370 2.825793 36 H 4.056747 5.498587 6.956647 11.050952 2.763863 37 H 3.253726 6.380986 7.967310 10.130982 3.498647 38 H 3.779312 1.924603 4.053500 9.705142 1.932045 39 H 5.262971 3.549459 4.946771 11.503290 2.706995 40 H 7.578355 6.047562 5.742862 15.050583 4.727331 41 H 7.568409 5.299457 5.827937 13.969144 4.711576 42 H 6.398530 3.226009 2.151714 12.878664 4.001150 43 H 3.357428 7.319009 8.674759 7.741892 5.824658 44 H 7.098078 2.102356 2.148974 11.892295 4.950477 45 H 4.104282 8.276858 9.910837 5.632042 7.117904 46 H 2.445610 5.776035 7.936563 5.652445 4.823358 47 H 5.841744 9.677735 11.461589 3.490393 8.904964 48 H 4.841543 7.667876 9.824838 3.492912 7.224388 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822147 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436256 4.400037 2.450183 4.840662 5.823007 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604562 6.108630 5.428066 22 C 3.911239 4.570742 6.186446 4.755026 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524048 24 C 4.936317 5.562504 7.038337 5.324942 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165914 6.696818 8.332075 6.600559 4.727166 27 C 5.215389 5.817239 7.052334 5.366756 4.118163 28 C 7.356754 7.825362 9.435243 7.674172 5.974062 29 C 6.577240 7.084487 8.321762 6.637842 5.503194 30 C 7.538502 7.999590 9.435859 7.695190 6.303438 31 C 8.912709 9.321952 10.734798 9.000621 7.713839 32 H 1.094529 2.815320 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576953 34 H 2.761206 1.090013 2.831089 4.230371 3.117172 35 H 2.163891 4.179223 3.540491 1.090952 2.740790 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163321 4.699203 4.010184 1.093050 2.718604 38 H 3.219251 2.407958 2.730384 3.777449 3.744234 39 H 3.755431 3.871271 2.129542 3.635112 4.939403 40 H 5.147264 5.084136 3.426236 5.618056 6.463665 41 H 5.624588 5.710976 3.426277 5.385975 7.023881 42 H 5.083039 2.871314 3.912427 6.384232 5.611318 43 H 4.945783 5.447440 7.187881 5.796368 3.496764 44 H 6.481319 4.457014 5.009794 7.273817 6.979393 45 H 6.352770 6.869971 8.599347 6.909096 4.857625 46 H 4.561165 5.220547 6.206718 4.603945 3.709169 47 H 8.296815 8.726560 10.419212 8.650234 6.871337 48 H 7.040629 7.519368 8.571967 6.966053 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811437 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733841 4.287327 6.818540 4.491415 4.968072 22 C 6.653076 7.288287 1.372840 8.005444 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791057 1.469612 9.261217 9.159365 25 C 4.869839 4.320254 7.246770 5.536079 5.045452 26 C 9.122221 9.148238 2.509674 10.487175 10.513424 27 C 8.110650 7.571614 2.480084 9.410855 8.942282 28 C 10.317357 10.141867 3.778319 11.674595 11.519788 29 C 9.431092 8.739450 3.759510 10.714058 10.099490 30 C 10.461352 9.964245 4.270470 11.783225 11.337533 31 C 11.806499 11.181523 5.699103 13.113767 12.544874 32 H 2.737058 3.849676 4.306280 3.965772 4.815736 33 H 4.135069 4.487945 3.618195 5.466190 5.743631 34 H 2.891708 4.126896 4.774086 4.169124 5.121120 35 H 4.555602 3.838186 4.085091 5.574606 4.989618 36 H 3.359765 2.996231 5.340806 4.140533 3.838753 37 H 4.536609 4.625542 4.294861 5.497353 5.570177 38 H 4.016867 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662445 4.779944 7.091274 4.347820 5.340074 43 H 7.571433 8.327542 2.219110 8.913145 9.580147 44 H 5.756532 4.869184 7.952471 6.317573 5.499392 45 H 9.245051 9.539786 2.743336 10.612909 10.879466 46 H 7.347858 6.611939 2.666417 8.602733 7.970691 47 H 11.248749 11.171925 4.654449 12.614972 12.548752 48 H 9.771329 8.822304 4.627364 10.999173 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035098 8.843290 0.000000 24 C 7.812738 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589194 7.941003 0.000000 26 C 8.862158 3.026626 11.096591 1.402549 9.064199 27 C 7.970233 3.773517 9.753595 1.402124 7.743831 28 C 9.899375 4.409308 12.200116 2.423994 9.888185 29 C 9.106646 4.955320 10.987197 2.424555 8.688602 30 C 10.014705 5.216016 12.155832 2.801069 9.721319 31 C 11.241166 6.621022 13.425778 4.229721 10.797876 32 H 4.930324 4.212155 4.836416 5.685530 6.023368 33 H 3.204259 3.815496 6.126466 4.642686 3.869749 34 H 2.645209 4.589950 5.111004 6.037930 4.133857 35 H 6.389538 4.861609 5.729205 4.885454 6.511144 36 H 6.128658 5.779459 4.317197 6.388264 6.558666 37 H 6.990750 4.636522 5.931935 5.352006 7.578436 38 H 3.677781 5.656132 5.121141 5.612102 3.142317 39 H 4.678430 7.270160 3.372959 7.412481 4.269607 40 H 4.999984 8.506781 2.161903 9.977064 6.282066 41 H 5.756045 9.426841 2.144175 9.832052 5.514578 42 H 1.081217 6.932741 5.129911 8.201131 3.147973 43 H 7.601877 1.080651 9.814572 2.947166 8.461399 44 H 3.133819 8.477069 6.176574 8.506086 1.081399 45 H 9.018583 2.730278 11.340670 2.164135 9.447457 46 H 7.359770 4.036574 8.847545 2.145799 7.026614 47 H 10.755773 5.070228 13.190916 3.407444 10.804886 48 H 9.430167 5.897186 11.140172 3.408207 8.785233 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452102 1.428652 32 H 6.805280 6.136965 8.072389 7.515527 8.387992 33 H 5.722995 4.951011 6.823977 6.188684 7.029338 34 H 7.064728 6.497798 8.284433 7.805253 8.616556 35 H 6.221856 4.672656 7.160939 5.858509 7.009833 36 H 7.681648 6.353259 8.739097 7.592280 8.704864 37 H 6.510052 5.542085 7.606018 6.792121 7.733703 38 H 6.935834 5.266479 7.790155 6.342426 7.536057 39 H 8.799229 7.013717 9.684897 8.089068 9.373508 40 H 11.144197 10.235122 12.380568 11.565751 12.578990 41 H 11.211398 9.484432 12.144829 10.563662 11.854740 42 H 9.182181 8.519794 10.299945 9.712269 10.546004 43 H 2.919663 4.319348 4.254878 5.319402 5.297118 44 H 9.628457 8.158880 10.340791 8.982228 10.048096 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346572 3.260659 0.000000 34 H 9.978169 2.602800 1.779958 0.000000 35 H 8.251234 3.058822 4.252122 4.736964 0.000000 36 H 9.983278 2.498963 4.712838 4.525491 1.776459 37 H 9.042124 2.476302 4.854055 4.871678 1.774444 38 H 8.703384 4.031756 2.589331 3.459931 3.477961 39 H 10.522049 4.307736 4.524259 4.585401 3.528855 40 H 13.936280 4.492664 6.144199 4.648947 6.446962 41 H 12.999037 5.794678 6.597298 6.122059 5.549813 42 H 11.818829 4.889795 3.589306 2.545015 6.822220 43 H 6.631454 5.145561 4.654395 5.370171 5.918753 44 H 11.027743 6.955232 4.763434 5.186012 7.107035 45 H 4.580329 6.837417 5.915390 7.075652 6.690399 46 H 4.597038 5.568312 4.474385 5.998660 3.809689 47 H 2.673509 8.950710 7.707132 9.120092 8.182324 48 H 2.674384 8.044787 6.687157 8.335637 6.072898 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812849 0.000000 39 H 3.147068 4.691987 2.415593 0.000000 40 H 4.946914 6.145434 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770416 2.500500 4.298466 42 H 6.392510 7.163945 4.507649 5.346102 4.635656 43 H 6.816073 5.598822 6.649541 8.330694 9.346446 44 H 7.242017 8.324910 3.666386 4.653239 7.098188 45 H 7.995451 6.727357 7.455584 9.302913 11.180919 46 H 5.518138 4.924123 4.365751 5.997839 9.479414 47 H 9.726736 8.522567 8.816986 10.741554 13.283005 48 H 7.835575 7.201564 6.436667 8.065928 11.908735 41 42 43 44 45 41 H 0.000000 42 H 6.217508 0.000000 43 H 10.472025 7.596060 0.000000 44 H 5.778460 4.165007 9.283881 0.000000 45 H 11.649225 9.215916 2.257407 10.094296 0.000000 46 H 8.466174 7.973192 4.789497 7.416644 4.295727 47 H 13.195572 11.109061 4.704659 11.264532 2.453955 48 H 10.508263 10.125070 6.341305 8.960119 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472757885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1310 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 -0.000002539 -0.000001668 2 9 0.000000395 -0.000001819 -0.000000497 3 9 -0.000000093 0.000001131 0.000000388 4 8 -0.000000140 0.000001132 0.000000437 5 7 0.000000047 -0.000000927 0.000002240 6 7 0.000000423 -0.000000078 -0.000001220 7 7 0.000000133 0.000000325 0.000003114 8 7 0.000000026 -0.000000662 0.000004498 9 7 -0.000000251 0.000002000 -0.000000618 10 6 0.000000129 0.000000164 0.000000045 11 6 -0.000000012 -0.000000365 -0.000001213 12 6 0.000000102 -0.000000938 0.000001248 13 6 -0.000000116 0.000000335 0.000000135 14 6 -0.000000037 0.000000751 -0.000002330 15 6 0.000000236 -0.000000876 -0.000001273 16 6 -0.000000037 -0.000000760 0.000000263 17 6 -0.000000378 0.000001572 0.000000402 18 6 -0.000000094 -0.000001006 -0.000001569 19 6 0.000000350 -0.000000376 0.000000202 20 6 -0.000000368 0.000001863 0.000000587 21 6 0.000000125 -0.000001385 0.000003313 22 6 0.000000674 -0.000002207 -0.000001654 23 6 -0.000000417 0.000000888 -0.000000031 24 6 0.000000120 -0.000000327 -0.000001144 25 6 -0.000000491 -0.000000055 0.000004375 26 6 0.000000178 -0.000001135 -0.000001369 27 6 -0.000000214 0.000000968 -0.000000844 28 6 0.000000217 -0.000000571 -0.000000946 29 6 -0.000000549 0.000001571 -0.000000772 30 6 -0.000000161 0.000000864 -0.000000931 31 6 -0.000000122 0.000001464 -0.000000810 32 1 0.000000207 -0.000001023 -0.000001593 33 1 0.000000174 -0.000001216 0.000001176 34 1 0.000000326 -0.000002035 0.000000802 35 1 -0.000000228 0.000001668 -0.000001935 36 1 -0.000000141 0.000001287 -0.000002179 37 1 -0.000000021 0.000000596 -0.000003206 38 1 -0.000000332 0.000001254 0.000001478 39 1 -0.000000446 0.000002325 0.000000722 40 1 0.000000168 -0.000001181 -0.000000231 41 1 -0.000000593 0.000002833 0.000000751 42 1 0.000000330 -0.000002401 0.000002968 43 1 0.000000634 -0.000003059 -0.000001814 44 1 -0.000000329 0.000000918 0.000004992 45 1 0.000000480 -0.000002065 -0.000001865 46 1 -0.000000203 0.000001509 -0.000000555 47 1 0.000000311 -0.000001018 -0.000001512 48 1 -0.000000455 0.000002605 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000069 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= -2.32D-11 DEPred=-9.27D-12 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.71671230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29744 0.70256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.700160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706918 2.571206 2 9 0 -3.564563 -1.105301 1.741177 3 9 0 -7.000140 -1.093521 -1.430069 4 8 0 -0.861770 0.275473 -1.258439 5 7 0 -2.122294 2.034148 0.721348 6 7 0 1.547171 -1.025372 0.236491 7 7 0 -1.818821 2.733219 -0.392198 8 7 0 -3.501143 3.733178 0.724233 9 7 0 8.640331 0.951441 -1.672319 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263283 12 6 0 -1.423451 0.801868 1.019781 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518198 -0.931490 15 6 0 0.476646 -1.387766 0.874401 16 6 0 -3.962203 -0.885169 0.468914 17 6 0 -3.505775 -0.253424 -1.770219 18 6 0 2.647598 -0.971237 1.061110 19 6 0 -5.297948 -1.106795 0.179780 20 6 0 -4.837870 -0.462838 -2.111780 21 6 0 -3.127343 2.640811 1.370077 22 6 0 2.399824 -1.308863 2.368515 23 6 0 -5.713309 -0.886415 -1.124675 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675500 3.740228 -0.346831 26 6 0 5.121654 -0.596187 1.253077 27 6 0 4.007534 -0.140576 -0.839256 28 6 0 6.330163 -0.206297 0.701548 29 6 0 5.211333 0.250956 -1.402104 30 6 0 6.381964 0.221153 -0.632889 31 6 0 7.627018 0.623714 -1.206330 32 1 0 -1.531044 -2.011383 1.027992 33 1 0 -0.364661 1.030350 1.166954 34 1 0 -1.837358 0.404587 1.946590 35 1 0 -0.144507 -2.104975 -1.696921 36 1 0 -1.792998 -2.678380 -1.366025 37 1 0 -0.405643 -3.485394 -0.612992 38 1 0 -1.054404 1.230714 -1.320768 39 1 0 -2.797412 0.069836 -2.524668 40 1 0 -5.986399 -1.439273 0.947424 41 1 0 -5.196567 -0.303467 -3.122333 42 1 0 -3.541971 2.262181 2.294066 43 1 0 3.082640 -1.341136 3.205489 44 1 0 -2.695520 4.502735 -1.113385 45 1 0 5.102678 -0.932085 2.284604 46 1 0 3.095817 -0.119848 -1.425659 47 1 0 7.237126 -0.233024 1.295996 48 1 0 5.251767 0.581374 -2.434631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065164 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802158 7 N 5.923253 4.725795 6.524354 2.776119 1.349364 8 N 7.145683 4.944600 6.338851 4.780482 2.188135 9 N 9.346870 12.839065 15.775453 9.535101 11.078628 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662777 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946714 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182871 6.602909 25 C 7.064445 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547431 7.725036 27 C 4.970869 8.057666 11.064631 4.904990 6.688775 28 C 6.075239 9.989726 13.528782 7.469775 8.744371 29 C 6.288260 9.419979 12.285296 6.074851 7.840339 30 C 6.762081 10.311599 13.470137 7.270897 8.800189 31 C 8.186765 11.701657 14.729315 8.496087 10.037647 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271464 3.889744 7.435385 2.588337 2.072547 34 H 3.395945 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934980 2.524532 5.185750 36 H 4.785600 3.907394 5.443364 3.099033 5.164637 37 H 3.825295 4.602797 7.062300 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412643 6.090062 4.873477 2.130944 43 H 2.446807 6.810664 11.100098 6.172394 6.682428 44 H 7.999595 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685988 12.661085 7.041732 7.965082 46 H 4.899610 7.440473 10.142802 3.980796 6.039704 47 H 6.775534 10.845992 14.521420 8.507398 9.647230 48 H 7.111892 9.899996 12.406598 6.233164 8.151536 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686782 12.684515 0.000000 10 C 3.225041 2.970196 4.486083 10.372390 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418709 1.545763 13 C 4.665269 3.410805 4.381638 11.814024 1.533405 14 C 3.019230 5.375893 7.007239 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648321 12.914406 2.574927 17 C 5.491362 3.696593 4.702692 12.206113 2.546351 18 C 1.376179 5.981973 7.749324 6.861572 4.432242 19 C 6.845838 5.213176 5.191366 14.210639 3.864400 20 C 6.826388 4.720848 5.237973 13.559322 3.841438 21 C 6.047892 2.196903 1.322916 12.271443 3.592774 22 C 2.313636 6.461960 7.933931 7.770537 4.805822 23 C 7.388278 5.367058 5.445436 14.481181 4.329588 24 C 2.452006 6.698591 8.599566 5.392198 5.541382 25 C 6.393915 1.322884 1.352374 11.729547 4.116152 26 C 3.740932 7.871598 9.663110 4.830547 6.827417 27 C 2.827275 6.511910 8.592479 4.832112 5.603608 28 C 4.874851 8.731722 10.591249 3.508915 7.926343 29 C 4.211899 7.523603 9.620521 3.510231 6.895678 30 C 5.068025 8.580285 10.576007 2.591131 7.960838 31 C 6.462643 9.712708 11.714598 1.162478 9.278416 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442329 2.158854 34 H 4.052685 3.300425 3.916868 11.098537 2.193349 35 H 2.786647 5.283346 7.156327 9.301380 2.825795 36 H 4.056750 5.498582 6.956652 11.050963 2.763861 37 H 3.253738 6.380986 7.967313 10.131008 3.498647 38 H 3.779308 1.924603 4.053503 9.705126 1.932045 39 H 5.262972 3.549461 4.946783 11.503290 2.706995 40 H 7.578352 6.047560 5.742870 15.050575 4.727331 41 H 7.568411 5.299459 5.827953 13.969147 4.711577 42 H 6.398514 3.226009 2.151714 12.878615 4.001155 43 H 3.357428 7.319019 8.674762 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892250 4.950476 45 H 4.104279 8.276888 9.910861 5.632042 7.117913 46 H 2.445612 5.775959 7.936481 5.652445 4.823331 47 H 5.841743 9.677746 11.461592 3.490392 8.904967 48 H 4.841545 7.667802 9.824751 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570745 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562488 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696819 8.332076 6.600554 4.727165 27 C 5.215391 5.817201 7.052323 5.366777 4.118164 28 C 7.356753 7.825356 9.435242 7.674171 5.974061 29 C 6.577242 7.084447 8.321750 6.637863 5.503194 30 C 7.538503 7.999566 9.435853 7.695200 6.303438 31 C 8.912710 9.321925 10.734791 9.000633 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352767 6.869988 8.599353 6.909080 4.857622 46 H 4.561169 5.220491 6.206700 4.603979 3.709171 47 H 8.296814 8.726563 10.419215 8.650228 6.871337 48 H 7.040632 7.519316 8.571951 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287339 6.818527 4.491424 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869840 4.320260 7.246763 5.536081 5.045458 26 C 9.122219 9.148242 2.509674 10.487173 10.513428 27 C 8.110638 7.571608 2.480084 9.410846 8.942279 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431079 8.739444 3.759510 10.714049 10.099487 30 C 10.461344 9.964243 4.270470 11.783218 11.337533 31 C 11.806490 11.181521 5.699102 13.113760 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618184 5.466190 5.743633 34 H 2.891706 4.126896 4.774076 4.169122 5.121120 35 H 4.555608 3.838194 4.085089 5.574614 4.989627 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536609 4.625541 4.294867 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662456 4.779957 7.091258 4.347834 5.340090 43 H 7.571431 8.327545 2.219110 8.913142 9.580149 44 H 5.756532 4.869188 7.952465 6.317574 5.499397 45 H 9.245053 9.539793 2.743335 10.612909 10.879471 46 H 7.347842 6.611928 2.666417 8.602721 7.970684 47 H 11.248748 11.171930 4.654449 12.614971 12.548757 48 H 9.771314 8.822295 4.627364 10.999162 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812714 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940985 0.000000 26 C 8.862155 3.026626 11.096592 1.402549 9.064204 27 C 7.970179 3.773516 9.753590 1.402124 7.743776 28 C 9.899362 4.409307 12.200117 2.423994 9.888181 29 C 9.106587 4.955319 10.987192 2.424555 8.688541 30 C 10.014667 5.216015 12.155829 2.801069 9.721285 31 C 11.241122 6.621021 13.425776 4.229721 10.797836 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642667 3.869750 34 H 2.645209 4.589950 5.111003 6.037914 4.133856 35 H 6.389544 4.861603 5.729215 4.885456 6.511149 36 H 6.128664 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636519 5.931933 5.352020 7.578437 38 H 3.677785 5.656143 5.121140 5.612098 3.142318 39 H 4.678441 7.270165 3.372959 7.412482 4.269614 40 H 4.999992 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932736 5.129927 8.201105 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477077 6.176577 8.506069 1.081398 45 H 9.018603 2.730279 11.340672 2.164135 9.447487 46 H 7.359695 4.036572 8.847537 2.145799 7.026532 47 H 10.755773 5.070229 13.190918 3.407444 10.804896 48 H 9.430089 5.897184 11.140165 3.408207 8.785148 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387993 33 H 5.722996 4.950963 6.823969 6.188636 7.029309 34 H 7.064726 6.497762 8.284425 7.805216 8.616532 35 H 6.221847 4.672676 7.160934 5.858528 7.009841 36 H 7.681643 6.353275 8.739096 7.592297 8.704872 37 H 6.510049 5.542124 7.606022 6.792160 7.733725 38 H 6.935844 5.266451 7.790160 6.342397 7.536045 39 H 8.799235 7.013713 9.684902 8.089063 9.373509 40 H 11.144194 10.235113 12.380564 11.565741 12.578983 41 H 11.211403 9.484432 12.144834 10.563662 11.854743 42 H 9.182174 8.519740 10.299928 9.712210 10.545963 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628465 8.158824 10.340788 8.982165 10.048061 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346541 3.260659 0.000000 34 H 9.978143 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983287 2.498965 4.712834 4.525491 1.776459 37 H 9.042148 2.476301 4.854053 4.871675 1.774444 38 H 8.703369 4.031756 2.589335 3.459933 3.477963 39 H 10.522049 4.307732 4.524261 4.585402 3.528862 40 H 13.936272 4.492660 6.144198 4.648945 6.446970 41 H 12.999040 5.794673 6.597300 6.122059 5.549823 42 H 11.818783 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654401 5.370173 5.918746 44 H 11.027702 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837413 5.915411 7.075666 6.690379 46 H 4.597039 5.568316 4.474316 5.998609 3.809726 47 H 2.673509 8.950709 7.707135 9.120092 8.182314 48 H 2.674384 8.044792 6.687096 8.335589 6.072929 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635670 43 H 6.816070 5.598818 6.649553 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995436 6.727336 7.455607 9.302922 11.180918 46 H 5.518166 4.924180 4.365703 5.997829 9.479402 47 H 9.726729 8.522562 8.816998 10.741561 13.283003 48 H 7.835601 7.201615 6.436624 8.065920 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596055 0.000000 44 H 5.778467 4.165007 9.283891 0.000000 45 H 11.649231 9.215931 2.257411 10.094329 0.000000 46 H 8.466171 7.973120 4.789493 7.416561 4.295727 47 H 13.195579 11.109056 4.704660 11.264546 2.453956 48 H 10.508262 10.124994 6.341302 8.960029 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475739541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2243 2048. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000002489 -0.000001790 2 9 0.000000378 -0.000001872 -0.000000275 3 9 -0.000000241 0.000001113 0.000000316 4 8 -0.000000245 0.000001153 0.000000522 5 7 -0.000000054 -0.000000777 0.000002603 6 7 0.000000004 -0.000000196 -0.000001263 7 7 -0.000000113 0.000000289 0.000003050 8 7 -0.000000016 -0.000000957 0.000004475 9 7 -0.000000377 0.000001930 -0.000000583 10 6 -0.000000058 0.000000012 0.000000204 11 6 0.000000103 -0.000000292 -0.000001279 12 6 0.000000193 -0.000001110 0.000001130 13 6 -0.000000094 0.000000329 0.000000189 14 6 -0.000000075 0.000000865 -0.000002235 15 6 0.000000161 -0.000000883 -0.000001336 16 6 0.000000089 -0.000000600 -0.000000200 17 6 -0.000000268 0.000001578 0.000000589 18 6 0.000000264 -0.000000972 -0.000001322 19 6 0.000000098 -0.000000395 -0.000000013 20 6 -0.000000410 0.000001861 0.000000533 21 6 0.000000174 -0.000001489 0.000003240 22 6 0.000000472 -0.000002267 -0.000001552 23 6 -0.000000140 0.000000858 0.000000345 24 6 0.000000167 -0.000000345 -0.000001191 25 6 -0.000000214 0.000000283 0.000004217 26 6 0.000000309 -0.000001038 -0.000001436 27 6 -0.000000159 0.000000960 -0.000000849 28 6 0.000000119 -0.000000448 -0.000001325 29 6 -0.000000205 0.000001545 -0.000000635 30 6 -0.000000116 0.000000842 -0.000000883 31 6 -0.000000252 0.000001457 -0.000000728 32 1 0.000000300 -0.000001079 -0.000001612 33 1 0.000000172 -0.000001165 0.000001170 34 1 0.000000363 -0.000001979 0.000000798 35 1 -0.000000243 0.000001629 -0.000001947 36 1 -0.000000138 0.000001253 -0.000002200 37 1 0.000000016 0.000000566 -0.000003258 38 1 -0.000000291 0.000001268 0.000001481 39 1 -0.000000475 0.000002353 0.000000668 40 1 0.000000236 -0.000001176 -0.000000218 41 1 -0.000000578 0.000002848 0.000000741 42 1 0.000000367 -0.000002377 0.000002904 43 1 0.000000655 -0.000003040 -0.000001810 44 1 -0.000000375 0.000000978 0.000004990 45 1 0.000000454 -0.000002052 -0.000001778 46 1 -0.000000282 0.000001483 -0.000000624 47 1 0.000000240 -0.000001004 -0.000001489 48 1 -0.000000484 0.000002551 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004990 RMS 0.000001362 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 0.000000028 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.77D-11 DEPred=-2.70D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.40393404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66163 0.33837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 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0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 -0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 -0.00000 0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 0.00000 2.09195 A81 2.09222 0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 -0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 0.00000 0.00000 -0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 0.00000 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0.00473 D25 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 -0.00000 0.00000 0.00000 0.00827 D27 -3.14098 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 0.00000 -0.00821 D29 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 0.00000 -0.00000 -0.91714 D31 1.24912 -0.00000 -0.00000 0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 -0.00000 0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 -0.00000 0.00000 -0.00000 -2.98773 D34 -0.82147 -0.00000 -0.00000 0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 0.00000 -0.00000 1.22743 D36 1.17938 -0.00000 -0.00000 0.00000 -0.00000 1.17938 D37 -2.93754 -0.00000 -0.00000 0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 -0.00000 0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 -0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 -0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 -0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 -0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 -0.00000 0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 -0.00000 0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 -0.00000 0.00000 -0.00000 -2.00470 D52 -0.98096 0.00000 -0.00000 0.00000 -0.00000 -0.98096 D53 2.16580 0.00000 -0.00000 0.00000 -0.00000 2.16580 D54 1.12586 -0.00000 -0.00000 0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 -0.00000 0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 -0.00000 0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 -0.00000 0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 -0.00000 0.00000 -0.00000 3.11316 D59 1.02340 0.00000 -0.00000 0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 -0.00000 0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 -0.00000 0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 -0.00000 0.00000 -0.00000 -1.02609 D63 1.92641 -0.00000 -0.00000 0.00000 -0.00000 1.92640 D64 -1.24222 -0.00000 -0.00000 0.00000 -0.00000 -1.24223 D65 -2.17897 -0.00000 -0.00000 0.00000 -0.00000 -2.17898 D66 0.93558 -0.00000 -0.00000 0.00000 -0.00000 0.93558 D67 -0.11184 -0.00000 -0.00001 0.00000 -0.00000 -0.11184 D68 3.00272 -0.00000 -0.00000 0.00000 -0.00000 3.00271 D69 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 -0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 -0.00000 0.00000 -0.00000 -3.13877 D78 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13919 0.00000 0.00000 -0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04979 -0.00000 -0.00001 -0.00000 -0.00001 -3.04981 D90 0.09234 -0.00000 -0.00001 -0.00000 -0.00001 0.09233 D91 0.09604 -0.00000 -0.00001 -0.00000 -0.00001 0.09602 D92 -3.04501 -0.00000 -0.00001 -0.00000 -0.00001 -3.04502 D93 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 -0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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=-4.683709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706916 2.571205 2 9 0 -3.564564 -1.105305 1.741175 3 9 0 -7.000140 -1.093521 -1.430073 4 8 0 -0.861770 0.275478 -1.258437 5 7 0 -2.122297 2.034147 0.721353 6 7 0 1.547172 -1.025371 0.236490 7 7 0 -1.818824 2.733221 -0.392191 8 7 0 -3.501148 3.733175 0.724241 9 7 0 8.640335 0.951432 -1.672322 10 6 0 -1.551565 -0.214004 -0.138222 11 6 0 -0.886397 -1.566807 0.263282 12 6 0 -1.423453 0.801868 1.019783 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802942 -2.518194 -0.931493 15 6 0 0.476646 -1.387764 0.874399 16 6 0 -3.962203 -0.885170 0.468912 17 6 0 -3.505775 -0.253421 -1.770219 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106797 0.179777 20 6 0 -4.837869 -0.462834 -2.111782 21 6 0 -3.127347 2.640808 1.370083 22 6 0 2.399824 -1.308861 2.368514 23 6 0 -5.713308 -0.886414 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675504 3.740228 -0.346823 26 6 0 5.121652 -0.596172 1.253081 27 6 0 4.007538 -0.140593 -0.839262 28 6 0 6.330161 -0.206285 0.701552 29 6 0 5.211338 0.250937 -1.402110 30 6 0 6.381967 0.221148 -0.632891 31 6 0 7.627021 0.623706 -1.206332 32 1 0 -1.531042 -2.011383 1.027990 33 1 0 -0.364663 1.030350 1.166958 34 1 0 -1.837359 0.404584 1.946592 35 1 0 -0.144506 -2.104969 -1.696924 36 1 0 -1.792997 -2.678376 -1.366029 37 1 0 -0.405640 -3.485391 -0.612997 38 1 0 -1.054405 1.230719 -1.320764 39 1 0 -2.797411 0.069842 -2.524667 40 1 0 -5.986399 -1.439277 0.947420 41 1 0 -5.196566 -0.303462 -3.122334 42 1 0 -3.541975 2.262175 2.294070 43 1 0 3.082640 -1.341134 3.205489 44 1 0 -2.695525 4.502737 -1.113376 45 1 0 5.102674 -0.932055 2.284613 46 1 0 3.095824 -0.119876 -1.425668 47 1 0 7.237123 -0.233001 1.296003 48 1 0 5.251775 0.581342 -2.434641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065160 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119297 4.802161 7 N 5.923250 4.725795 6.524353 2.776119 1.349364 8 N 7.145680 4.944600 6.338849 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535104 11.078637 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417233 2.905932 14 C 3.915655 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964929 4.387512 5.647979 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789753 6.065031 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128635 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122761 5.182872 6.602913 25 C 7.064442 5.350641 6.575791 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547429 7.725032 27 C 4.970869 8.057671 11.064633 4.904996 6.688789 28 C 6.075239 9.989727 13.528782 7.469774 8.744369 29 C 6.288260 9.419983 12.285298 6.074857 7.840353 30 C 6.762082 10.311602 13.470138 7.270899 8.800196 31 C 8.186766 11.701659 14.729316 8.496090 10.037655 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271460 3.889745 7.435385 2.588337 2.072547 34 H 3.395942 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524532 5.185750 36 H 4.785601 3.907393 5.443363 3.099034 5.164637 37 H 3.825297 4.602796 7.062300 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412642 6.090061 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172393 6.682426 44 H 7.999592 6.352466 7.067398 4.610143 3.128699 45 H 4.432395 8.685986 12.661084 7.041728 7.965071 46 H 4.899610 7.440479 10.142804 3.980806 6.039727 47 H 6.775534 10.845991 14.521420 8.507396 9.647224 48 H 7.111892 9.900002 12.406600 6.233172 8.151557 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686791 12.684527 0.000000 10 C 3.225042 2.970196 4.486083 10.372393 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418715 1.545763 13 C 4.665270 3.410804 4.381637 11.814027 1.533405 14 C 3.019229 5.375893 7.007239 10.087746 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648320 12.914409 2.574927 17 C 5.491362 3.696592 4.702691 12.206114 2.546351 18 C 1.376179 5.981974 7.749326 6.861573 4.432243 19 C 6.845839 5.213175 5.191364 14.210640 3.864400 20 C 6.826388 4.720847 5.237971 13.559324 3.841438 21 C 6.047895 2.196903 1.322915 12.271453 3.592774 22 C 2.313636 6.461959 7.933929 7.770538 4.805821 23 C 7.388278 5.367057 5.445435 14.481183 4.329588 24 C 2.452006 6.698594 8.599570 5.392198 5.541383 25 C 6.393918 1.322884 1.352374 11.729559 4.116152 26 C 3.740933 7.871594 9.663105 4.830547 6.827416 27 C 2.827274 6.511926 8.592497 4.832112 5.603613 28 C 4.874851 8.731720 10.591247 3.508915 7.926342 29 C 4.211899 7.523619 9.620539 3.510231 6.895683 30 C 5.068025 8.580292 10.576015 2.591131 7.960841 31 C 6.462643 9.712716 11.714609 1.162478 9.278419 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442336 2.158854 34 H 4.052687 3.300425 3.916868 11.098543 2.193349 35 H 2.786646 5.283347 7.156327 9.301378 2.825795 36 H 4.056749 5.498583 6.956652 11.050960 2.763861 37 H 3.253736 6.380986 7.967313 10.131003 3.498647 38 H 3.779310 1.924603 4.053503 9.705131 1.932045 39 H 5.262972 3.549461 4.946782 11.503292 2.706995 40 H 7.578352 6.047560 5.742869 15.050577 4.727331 41 H 7.568411 5.299459 5.827951 13.969148 4.711577 42 H 6.398516 3.226009 2.151714 12.878625 4.001154 43 H 3.357428 7.319017 8.674760 7.741891 5.824661 44 H 7.098069 2.102355 2.148974 11.892262 4.950476 45 H 4.104280 8.276875 9.910848 5.632042 7.117909 46 H 2.445611 5.775985 7.936508 5.652445 4.823340 47 H 5.841743 9.677740 11.461585 3.490392 8.904965 48 H 4.841544 7.667826 9.824778 3.492912 7.224372 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671562 4.440616 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604569 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562491 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696816 8.332075 6.600557 4.727166 27 C 5.215391 5.817212 7.052327 5.366770 4.118164 28 C 7.356753 7.825355 9.435242 7.674173 5.974061 29 C 6.577241 7.084458 8.321754 6.637857 5.503194 30 C 7.538503 7.999571 9.435855 7.695198 6.303438 31 C 8.912710 9.321931 10.734793 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740788 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912437 6.384238 5.611313 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352768 6.869979 8.599350 6.909087 4.857624 46 H 4.561167 5.220508 6.206707 4.603968 3.709170 47 H 8.296815 8.726559 10.419213 8.650231 6.871337 48 H 7.040631 7.519332 8.571956 6.966073 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287338 6.818528 4.491423 4.968084 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869839 4.320259 7.246764 5.536080 5.045457 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110641 7.571611 2.480084 9.410849 8.942281 28 C 10.317353 10.141869 3.778319 11.674592 11.519791 29 C 9.431083 8.739447 3.759510 10.714052 10.099489 30 C 10.461346 9.964244 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113762 12.544875 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487946 3.618186 5.466190 5.743632 34 H 2.891707 4.126896 4.774077 4.169122 5.121120 35 H 4.555608 3.838193 4.085089 5.574613 4.989626 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779956 7.091260 4.347833 5.340089 43 H 7.571431 8.327545 2.219110 8.913142 9.580148 44 H 5.756531 4.869187 7.952467 6.317573 5.499396 45 H 9.245051 9.539790 2.743336 10.612908 10.879470 46 H 7.347847 6.611933 2.666417 8.602725 7.970688 47 H 11.248747 11.171929 4.654449 12.614971 12.548755 48 H 9.771319 8.822299 4.627364 10.999166 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812718 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589198 7.940989 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064199 27 C 7.970194 3.773517 9.753593 1.402124 7.743793 28 C 9.899361 4.409307 12.200117 2.423994 9.888179 29 C 9.106603 4.955320 10.987194 2.424555 8.688560 30 C 10.014675 5.216016 12.155831 2.801069 9.721293 31 C 11.241132 6.621022 13.425777 4.229721 10.797846 32 H 4.930325 4.212155 4.836412 5.685531 6.023366 33 H 3.204257 3.815499 6.126466 4.642671 3.869750 34 H 2.645209 4.589949 5.111003 6.037916 4.133856 35 H 6.389544 4.861604 5.729214 4.885455 6.511149 36 H 6.128664 5.779457 4.317200 6.388267 6.558665 37 H 6.990752 4.636520 5.931933 5.352018 7.578437 38 H 3.677785 5.656141 5.121140 5.612100 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269613 40 H 4.999991 8.506777 2.161903 9.977060 6.282067 41 H 5.756058 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932735 5.129926 8.201109 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461406 44 H 3.133818 8.477075 6.176576 8.506074 1.081399 45 H 9.018590 2.730279 11.340671 2.164135 9.447473 46 H 7.359719 4.036573 8.847541 2.145799 7.026560 47 H 10.755766 5.070228 13.190918 3.407444 10.804888 48 H 9.430112 5.897185 11.140168 3.408207 8.785175 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722992 4.950977 6.823968 6.188649 7.029315 34 H 7.064723 6.497772 8.284424 7.805226 8.616537 35 H 6.221850 4.672669 7.160936 5.858522 7.009839 36 H 7.681645 6.353270 8.739097 7.592291 8.704870 37 H 6.510053 5.542113 7.606024 6.792149 7.733721 38 H 6.935841 5.266461 7.790158 6.342407 7.536048 39 H 8.799234 7.013716 9.684901 8.089066 9.373510 40 H 11.144193 10.235116 12.380564 11.565744 12.578985 41 H 11.211403 9.484433 12.144834 10.563664 11.854744 42 H 9.182170 8.519755 10.299927 9.712225 10.545971 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628460 8.158842 10.340786 8.982185 10.048070 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346548 3.260659 0.000000 34 H 9.978148 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252119 4.736963 0.000000 36 H 9.983285 2.498965 4.712835 4.525491 1.776459 37 H 9.042144 2.476301 4.854054 4.871675 1.774444 38 H 8.703373 4.031756 2.589334 3.459933 3.477963 39 H 10.522050 4.307732 4.524261 4.585402 3.528862 40 H 13.936274 4.492660 6.144198 4.648946 6.446969 41 H 12.999041 5.794674 6.597300 6.122059 5.549822 42 H 11.818792 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145561 4.654400 5.370172 5.918747 44 H 11.027713 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915400 7.075657 6.690386 46 H 4.597039 5.568315 4.474338 5.998625 3.809713 47 H 2.673509 8.950709 7.707130 9.120088 8.182318 48 H 2.674384 8.044790 6.687114 8.335603 6.072919 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946921 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346113 4.635669 43 H 6.816071 5.598819 6.649551 8.330698 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098187 45 H 7.995442 6.727347 7.455599 9.302920 11.180917 46 H 5.518156 4.924163 4.365720 5.997834 9.479406 47 H 9.726733 8.522567 8.816994 10.741560 13.283002 48 H 7.835592 7.201600 6.436638 8.065924 11.908727 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778466 4.165007 9.283889 0.000000 45 H 11.649229 9.215919 2.257409 10.094315 0.000000 46 H 8.466174 7.973142 4.789495 7.416589 4.295727 47 H 13.195578 11.109050 4.704660 11.264537 2.453956 48 H 10.508264 10.125016 6.341303 8.960059 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474759392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3370. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2276 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3361 2813. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000525 -0.000002518 -0.000001719 2 9 0.000000371 -0.000001865 -0.000000311 3 9 -0.000000209 0.000001118 0.000000330 4 8 -0.000000236 0.000001167 0.000000505 5 7 0.000000047 -0.000000814 0.000002488 6 7 0.000000127 -0.000000175 -0.000001199 7 7 -0.000000174 0.000000309 0.000003078 8 7 -0.000000010 -0.000000859 0.000004407 9 7 -0.000000300 0.000001965 -0.000000616 10 6 0.000000002 0.000000063 0.000000174 11 6 0.000000096 -0.000000307 -0.000001291 12 6 0.000000167 -0.000001067 0.000001137 13 6 -0.000000058 0.000000339 0.000000176 14 6 -0.000000069 0.000000856 -0.000002243 15 6 0.000000235 -0.000000862 -0.000001351 16 6 0.000000085 -0.000000641 -0.000000025 17 6 -0.000000335 0.000001583 0.000000476 18 6 0.000000177 -0.000000975 -0.000001404 19 6 0.000000080 -0.000000396 -0.000000002 20 6 -0.000000389 0.000001860 0.000000550 21 6 0.000000158 -0.000001482 0.000003256 22 6 0.000000511 -0.000002241 -0.000001635 23 6 -0.000000176 0.000000872 0.000000253 24 6 0.000000125 -0.000000351 -0.000001203 25 6 -0.000000201 0.000000213 0.000004255 26 6 0.000000287 -0.000001052 -0.000001454 27 6 -0.000000134 0.000000971 -0.000000827 28 6 0.000000154 -0.000000437 -0.000001394 29 6 -0.000000176 0.000001556 -0.000000583 30 6 -0.000000058 0.000000872 -0.000000931 31 6 -0.000000480 0.000001375 -0.000000622 32 1 0.000000267 -0.000001085 -0.000001592 33 1 0.000000181 -0.000001180 0.000001167 34 1 0.000000346 -0.000002004 0.000000826 35 1 -0.000000238 0.000001639 -0.000001945 36 1 -0.000000154 0.000001254 -0.000002203 37 1 0.000000015 0.000000567 -0.000003250 38 1 -0.000000299 0.000001237 0.000001499 39 1 -0.000000471 0.000002346 0.000000681 40 1 0.000000230 -0.000001176 -0.000000207 41 1 -0.000000568 0.000002841 0.000000763 42 1 0.000000339 -0.000002401 0.000002968 43 1 0.000000651 -0.000003044 -0.000001802 44 1 -0.000000377 0.000000967 0.000005001 45 1 0.000000460 -0.000002076 -0.000001779 46 1 -0.000000263 0.000001501 -0.000000603 47 1 0.000000231 -0.000001026 -0.000001496 48 1 -0.000000493 0.000002567 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001363 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 0.000000020 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.64D-11 DEPred=-4.68D-12 R= 7.77D+00 Trust test= 7.77D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.37847789D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 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0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 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-0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000022 0.000004 NO Predicted change in Energy=-3.314282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706926 2.571206 2 9 0 -3.564562 -1.105293 1.741180 3 9 0 -7.000143 -1.093521 -1.430062 4 8 0 -0.861769 0.275465 -1.258444 5 7 0 -2.122289 2.034148 0.721340 6 7 0 1.547169 -1.025373 0.236492 7 7 0 -1.818817 2.733215 -0.392209 8 7 0 -3.501132 3.733183 0.724226 9 7 0 8.640326 0.951458 -1.672312 10 6 0 -1.551565 -0.214009 -0.138225 11 6 0 -0.886399 -1.566811 0.263285 12 6 0 -1.423448 0.801868 1.019775 13 6 0 -3.028293 -0.454904 -0.473743 14 6 0 -0.802947 -2.518205 -0.931485 15 6 0 0.476644 -1.387769 0.874402 16 6 0 -3.962203 -0.885165 0.468916 17 6 0 -3.505777 -0.253431 -1.770220 18 6 0 2.647597 -0.971240 1.061111 19 6 0 -5.297949 -1.106791 0.179785 20 6 0 -4.837872 -0.462843 -2.111779 21 6 0 -3.127333 2.640818 1.370072 22 6 0 2.399824 -1.308870 2.368515 23 6 0 -5.713310 -0.886415 -1.124671 24 6 0 3.942188 -0.567592 0.494663 25 6 0 -2.675493 3.740227 -0.346843 26 6 0 5.121655 -0.596207 1.253072 27 6 0 4.007528 -0.140552 -0.839248 28 6 0 6.330163 -0.206313 0.701545 29 6 0 5.211326 0.250985 -1.402094 30 6 0 6.381961 0.221161 -0.632885 31 6 0 7.627013 0.623726 -1.206324 32 1 0 -1.531046 -2.011382 1.027995 33 1 0 -0.364656 1.030348 1.166947 34 1 0 -1.837354 0.404590 1.946586 35 1 0 -0.144507 -2.104986 -1.696916 36 1 0 -1.793001 -2.678384 -1.366022 37 1 0 -0.405649 -3.485401 -0.612983 38 1 0 -1.054404 1.230706 -1.320776 39 1 0 -2.797413 0.069826 -2.524670 40 1 0 -5.986400 -1.439265 0.947430 41 1 0 -5.196570 -0.303476 -3.122331 42 1 0 -3.541958 2.262192 2.294063 43 1 0 3.082641 -1.341142 3.205489 44 1 0 -2.695513 4.502731 -1.113399 45 1 0 5.102683 -0.932125 2.284593 46 1 0 3.095808 -0.119809 -1.425645 47 1 0 7.237130 -0.233056 1.295987 48 1 0 5.251757 0.581421 -2.434615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602967 4.267239 6.291518 0.000000 5 N 5.065169 3.602266 6.180963 2.932818 0.000000 6 N 2.560107 5.329190 8.708535 3.119294 4.802152 7 N 5.923259 4.725794 6.524354 2.776119 1.349364 8 N 7.145688 4.944601 6.338857 4.780484 2.188135 9 N 9.346870 12.839059 15.775452 9.535097 11.078613 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662783 2.956698 6.379164 2.404759 1.447742 13 C 5.009923 2.369911 4.134969 2.417234 2.905933 14 C 3.915650 4.094628 6.378365 2.813353 5.019603 15 C 1.747746 4.142758 7.829399 3.017736 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249389 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250711 9.964927 4.387512 5.647974 19 C 6.529319 2.332935 2.342915 4.864034 4.499289 20 C 7.394563 4.108449 2.353275 4.133119 4.651443 21 C 5.946718 3.789755 6.065039 4.199615 1.341273 22 C 1.711199 6.000741 10.140756 5.128639 5.859903 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628514 11.122759 5.182870 6.602902 25 C 7.064451 5.350640 6.575795 4.015617 2.087523 26 C 4.701109 8.714803 12.425157 6.547434 7.725039 27 C 4.970869 8.057659 11.064629 4.904982 6.688752 28 C 6.075238 9.989725 13.528782 7.469777 8.744370 29 C 6.288259 9.419972 12.285294 6.074843 7.840316 30 C 6.762081 10.311594 13.470136 7.270894 8.800176 31 C 8.186764 11.701651 14.729314 8.496083 10.037632 32 H 2.769122 2.337695 6.065932 3.302333 4.099990 33 H 3.271470 3.889743 7.435386 2.588338 2.072547 34 H 3.395949 2.303299 6.348265 3.352709 2.058610 35 H 4.378563 4.951431 6.934985 2.524534 5.185751 36 H 4.785598 3.907396 5.443365 3.099031 5.164636 37 H 3.825290 4.602796 7.062298 3.843018 5.932343 38 H 5.198626 4.597104 6.384809 0.976462 2.440520 39 H 6.457123 4.490757 4.496051 2.322139 3.853691 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753919 5.448807 42 H 5.850988 3.412645 6.090070 4.873479 2.130943 43 H 2.446808 6.810663 11.100098 6.172397 6.682430 44 H 7.999601 6.352465 7.067400 4.610144 3.128699 45 H 4.432394 8.685990 12.661086 7.041738 7.965096 46 H 4.899609 7.440463 10.142798 3.980781 6.039670 47 H 6.775534 10.845992 14.521421 8.507402 9.647235 48 H 7.111892 9.899987 12.406595 6.233152 8.151504 6 7 8 9 10 6 N 0.000000 7 N 5.084497 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686767 12.684494 0.000000 10 C 3.225039 2.970195 4.486085 10.372385 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574480 2.424895 3.605097 10.418697 1.545763 13 C 4.665268 3.410804 4.381641 11.814021 1.533405 14 C 3.019232 5.375893 7.007241 10.087754 2.549316 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292822 4.648324 12.914402 2.574927 17 C 5.491361 3.696593 4.702698 12.206111 2.546351 18 C 1.376179 5.981971 7.749319 6.861572 4.432241 19 C 6.845837 5.213174 5.191370 14.210635 3.864400 20 C 6.826388 4.720848 5.237980 13.559322 3.841439 21 C 6.047886 2.196904 1.322915 12.271423 3.592776 22 C 2.313636 6.461964 7.933931 7.770536 4.805823 23 C 7.388277 5.367057 5.445442 14.481180 4.329588 24 C 2.452006 6.698585 8.599557 5.392198 5.541379 25 C 6.393910 1.322885 1.352374 11.729529 4.116152 26 C 3.740932 7.871604 9.663113 4.830547 6.827419 27 C 2.827276 6.511887 8.592453 4.832112 5.603600 28 C 4.874851 8.731724 10.591247 3.508915 7.926343 29 C 4.211900 7.523579 9.620492 3.510231 6.895670 30 C 5.068025 8.580273 10.575990 2.591131 7.960834 31 C 6.462643 9.712694 11.714578 1.162479 9.278411 32 H 3.327777 4.960947 6.080587 10.932835 2.142672 33 H 2.957501 2.728609 4.163988 9.442316 2.158854 34 H 4.052679 3.300425 3.916868 11.098526 2.193348 35 H 2.786647 5.283348 7.156331 9.301384 2.825796 36 H 4.056751 5.498580 6.956655 11.050967 2.763860 37 H 3.253744 6.380986 7.967315 10.131020 3.498647 38 H 3.779306 1.924603 4.053505 9.705119 1.932045 39 H 5.262971 3.549462 4.946790 11.503289 2.706995 40 H 7.578350 6.047559 5.742874 15.050572 4.727331 41 H 7.568411 5.299460 5.827961 13.969148 4.711577 42 H 6.398507 3.226009 2.151713 12.878594 4.001157 43 H 3.357428 7.319024 8.674763 7.741888 5.824664 44 H 7.098062 2.102355 2.148974 11.892231 4.950476 45 H 4.104277 8.276904 9.910876 5.632042 7.117917 46 H 2.445614 5.775922 7.936442 5.652445 4.823318 47 H 5.841742 9.677755 11.461598 3.490392 8.904969 48 H 4.841546 7.667767 9.824710 3.492912 7.224354 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637832 1.396221 3.624633 4.913290 18 C 3.671561 4.440611 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823003 20 C 4.740655 4.802543 2.440860 4.679554 6.165780 21 C 4.893966 2.531337 3.604574 6.108637 5.428061 22 C 3.911239 4.570746 6.186448 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562482 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165912 6.696821 8.332077 6.600551 4.727165 27 C 5.215392 5.817183 7.052318 5.366787 4.118165 28 C 7.356752 7.825355 9.435243 7.674170 5.974061 29 C 6.577243 7.084430 8.321745 6.637873 5.503195 30 C 7.538503 7.999556 9.435850 7.695205 6.303438 31 C 8.912710 9.321914 10.734788 9.000638 7.713838 32 H 1.094529 2.815319 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761202 1.090013 2.831088 4.230369 3.117165 35 H 2.163891 4.179223 3.540501 1.090952 2.740786 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219252 2.407961 2.730382 3.777448 3.744239 39 H 3.755429 3.871273 2.129541 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710979 3.426277 5.385977 7.023883 42 H 5.083042 2.871313 3.912443 6.384241 5.611311 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352765 6.869998 8.599356 6.909071 4.857621 46 H 4.561171 5.220464 6.206692 4.603996 3.709172 47 H 8.296813 8.726567 10.419216 8.650224 6.871336 48 H 7.040634 7.519293 8.571943 6.966097 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287344 6.818521 4.491428 4.968092 22 C 6.653074 7.288291 1.372841 8.005440 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791057 1.469612 9.261210 9.159365 25 C 4.869840 4.320263 7.246760 5.536081 5.045461 26 C 9.122219 9.148244 2.509674 10.487173 10.513429 27 C 8.110632 7.571604 2.480084 9.410841 8.942276 28 C 10.317353 10.141871 3.778319 11.674591 11.519792 29 C 9.431074 8.739441 3.759510 10.714045 10.099484 30 C 10.461341 9.964242 4.270470 11.783216 11.337532 31 C 11.806486 11.181520 5.699102 13.113757 12.544873 32 H 2.737053 3.849670 4.306280 3.965766 4.815730 33 H 4.135068 4.487948 3.618180 5.466190 5.743633 34 H 2.891705 4.126896 4.774072 4.169121 5.121120 35 H 4.555611 3.838198 4.085087 5.574618 4.989631 36 H 3.359772 2.996227 5.340807 4.140541 3.838752 37 H 4.536608 4.625540 4.294871 5.497350 5.570175 38 H 4.016866 2.900671 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662462 4.779964 7.091251 4.347841 5.340098 43 H 7.571431 8.327547 2.219110 8.913141 9.580150 44 H 5.756531 4.869190 7.952463 6.317574 5.499399 45 H 9.245055 9.539796 2.743335 10.612910 10.879474 46 H 7.347834 6.611922 2.666417 8.602714 7.970680 47 H 11.248749 11.171933 4.654449 12.614972 12.548759 48 H 9.771306 8.822289 4.627364 10.999156 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035116 8.843289 0.000000 24 C 7.812705 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589201 7.940978 0.000000 26 C 8.862157 3.026626 11.096592 1.402549 9.064210 27 C 7.970153 3.773515 9.753587 1.402124 7.743750 28 C 9.899359 4.409307 12.200117 2.423994 9.888181 29 C 9.106560 4.955318 10.987189 2.424555 8.688514 30 C 10.014651 5.216014 12.155828 2.801069 9.721271 31 C 11.241104 6.621020 13.425774 4.229720 10.797819 32 H 4.930325 4.212155 4.836409 5.685531 6.023366 33 H 3.204256 3.815502 6.126467 4.642659 3.869750 34 H 2.645209 4.589951 5.111003 6.037907 4.133856 35 H 6.389547 4.861600 5.729219 4.885456 6.511152 36 H 6.128667 5.779456 4.317202 6.388269 6.558664 37 H 6.990753 4.636518 5.931932 5.352026 7.578438 38 H 3.677786 5.656147 5.121140 5.612096 3.142319 39 H 4.678446 7.270167 3.372959 7.412483 4.269618 40 H 4.999996 8.506775 2.161903 9.977057 6.282068 41 H 5.756066 9.426845 2.144175 9.832055 5.514590 42 H 1.081217 6.932734 5.129935 8.201095 3.147972 43 H 7.601877 1.080651 9.814571 2.947164 8.461411 44 H 3.133818 8.477080 6.176578 8.506063 1.081399 45 H 9.018616 2.730280 11.340674 2.164135 9.447504 46 H 7.359659 4.036571 8.847533 2.145799 7.026493 47 H 10.755776 5.070229 13.190920 3.407444 10.804904 48 H 9.430053 5.897184 11.140161 3.408206 8.785108 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136970 8.072389 7.515532 8.387994 33 H 5.722999 4.950941 6.823968 6.188615 7.029297 34 H 7.064727 6.497745 8.284424 7.805200 8.616522 35 H 6.221841 4.672685 7.160931 5.858538 7.009843 36 H 7.681639 6.353284 8.739094 7.592305 8.704875 37 H 6.510046 5.542143 7.606023 6.792179 7.733735 38 H 6.935850 5.266438 7.790163 6.342384 7.536039 39 H 8.799237 7.013710 9.684904 8.089060 9.373508 40 H 11.144193 10.235109 12.380563 11.565737 12.578980 41 H 11.211405 9.484431 12.144836 10.563661 11.854744 42 H 9.182173 8.519715 10.299923 9.712183 10.545946 43 H 2.919665 4.319344 4.254877 5.319397 5.297114 44 H 9.628472 8.158798 10.340790 8.982137 10.048047 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346528 3.260658 0.000000 34 H 9.978132 2.602797 1.779958 0.000000 35 H 8.251247 3.058822 4.252117 4.736962 0.000000 36 H 9.983291 2.498966 4.712833 4.525491 1.776459 37 H 9.042160 2.476300 4.854053 4.871674 1.774445 38 H 8.703362 4.031755 2.589337 3.459933 3.477964 39 H 10.522048 4.307730 4.524262 4.585402 3.528866 40 H 13.936269 4.492659 6.144198 4.648945 6.446973 41 H 12.999041 5.794671 6.597301 6.122059 5.549827 42 H 11.818764 4.889798 3.589300 2.545015 6.822230 43 H 6.631450 5.145562 4.654404 5.370174 5.918743 44 H 11.027685 6.955229 4.763435 5.186011 7.107042 45 H 4.580329 6.837411 5.915423 7.075675 6.690368 46 H 4.597038 5.568319 4.474283 5.998586 3.809745 47 H 2.673508 8.950708 7.707139 9.120095 8.182308 48 H 2.674384 8.044794 6.687068 8.335568 6.072944 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978512 4.812850 0.000000 39 H 3.147057 4.691985 2.415592 0.000000 40 H 4.946925 6.145432 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770415 2.500501 4.298466 42 H 6.392524 7.163950 4.507655 5.346120 4.635676 43 H 6.816069 5.598816 6.649558 8.330701 9.346440 44 H 7.242013 8.324911 3.666386 4.653248 7.098187 45 H 7.995427 6.727324 7.455618 9.302926 11.180919 46 H 5.518180 4.924209 4.365679 5.997823 9.479396 47 H 9.726725 8.522558 8.817005 10.741565 13.283003 48 H 7.835613 7.201641 6.436604 8.065914 11.908718 41 42 43 44 45 41 H 0.000000 42 H 6.217533 0.000000 43 H 10.472029 7.596053 0.000000 44 H 5.778470 4.165007 9.283895 0.000000 45 H 11.649233 9.215941 2.257414 10.094348 0.000000 46 H 8.466168 7.973086 4.789492 7.416520 4.295727 47 H 13.195582 11.109057 4.704661 11.264555 2.453956 48 H 10.508260 10.124959 6.341300 8.959987 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476926450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2837 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000587 -0.000002504 -0.000001737 2 9 0.000000331 -0.000001867 -0.000000334 3 9 -0.000000308 0.000001107 0.000000285 4 8 -0.000000314 0.000001219 0.000000555 5 7 0.000000121 -0.000000770 0.000002571 6 7 -0.000000049 -0.000000250 -0.000001147 7 7 -0.000000385 0.000000258 0.000003138 8 7 -0.000000015 -0.000000924 0.000004280 9 7 -0.000000441 0.000001906 -0.000000565 10 6 -0.000000070 0.000000011 0.000000225 11 6 0.000000163 -0.000000282 -0.000001324 12 6 0.000000163 -0.000001110 0.000001081 13 6 -0.000000065 0.000000323 0.000000242 14 6 -0.000000095 0.000000919 -0.000002182 15 6 0.000000232 -0.000000846 -0.000001444 16 6 0.000000254 -0.000000589 -0.000000058 17 6 -0.000000285 0.000001595 0.000000518 18 6 0.000000377 -0.000000929 -0.000001294 19 6 -0.000000058 -0.000000407 -0.000000108 20 6 -0.000000366 0.000001875 0.000000487 21 6 0.000000196 -0.000001556 0.000003227 22 6 0.000000429 -0.000002264 -0.000001671 23 6 -0.000000077 0.000000851 0.000000433 24 6 0.000000079 -0.000000381 -0.000001227 25 6 -0.000000068 0.000000380 0.000004212 26 6 0.000000251 -0.000001021 -0.000001498 27 6 -0.000000147 0.000000931 -0.000000734 28 6 0.000000086 -0.000000454 -0.000001357 29 6 -0.000000252 0.000001539 -0.000000637 30 6 -0.000000165 0.000000814 -0.000000844 31 6 -0.000000057 0.000001533 -0.000000798 32 1 0.000000291 -0.000001122 -0.000001598 33 1 0.000000182 -0.000001159 0.000001156 34 1 0.000000359 -0.000001989 0.000000842 35 1 -0.000000240 0.000001626 -0.000001956 36 1 -0.000000167 0.000001231 -0.000002220 37 1 0.000000041 0.000000548 -0.000003278 38 1 -0.000000265 0.000001207 0.000001502 39 1 -0.000000485 0.000002359 0.000000654 40 1 0.000000261 -0.000001174 -0.000000191 41 1 -0.000000561 0.000002848 0.000000765 42 1 0.000000337 -0.000002413 0.000002992 43 1 0.000000652 -0.000003036 -0.000001797 44 1 -0.000000406 0.000000993 0.000005012 45 1 0.000000460 -0.000002062 -0.000001740 46 1 -0.000000280 0.000001489 -0.000000636 47 1 0.000000247 -0.000001009 -0.000001479 48 1 -0.000000474 0.000002556 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005012 RMS 0.000001363 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 0.000000032 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -2.41D-11 DEPred=-3.31D-12 R= 7.27D+00 Trust test= 7.27D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.58850322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 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1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 -0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12587 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97614 -0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00001 -0.00001 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00001 -0.00001 -1.06801 D58 3.11317 0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02341 -0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00002 -0.00002 1.92639 D64 -1.24222 -0.00000 0.00000 -0.00002 -0.00002 -1.24224 D65 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.280863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706899 2.571207 2 9 0 -3.564568 -1.105318 1.741170 3 9 0 -7.000134 -1.093523 -1.430088 4 8 0 -0.861770 0.275491 -1.258426 5 7 0 -2.122309 2.034146 0.721368 6 7 0 1.547175 -1.025370 0.236488 7 7 0 -1.818832 2.733228 -0.392171 8 7 0 -3.501172 3.733164 0.724253 9 7 0 8.640344 0.951398 -1.672337 10 6 0 -1.551567 -0.213999 -0.138216 11 6 0 -0.886394 -1.566802 0.263281 12 6 0 -1.423461 0.801868 1.019794 13 6 0 -3.028292 -0.454898 -0.473743 14 6 0 -0.802937 -2.518183 -0.931499 15 6 0 0.476649 -1.387758 0.874399 16 6 0 -3.962204 -0.885176 0.468906 17 6 0 -3.505771 -0.253410 -1.770219 18 6 0 2.647602 -0.971229 1.061109 19 6 0 -5.297947 -1.106805 0.179767 20 6 0 -4.837864 -0.462824 -2.111786 21 6 0 -3.127369 2.640796 1.370092 22 6 0 2.399825 -1.308846 2.368515 23 6 0 -5.713304 -0.886414 -1.124688 24 6 0 3.942195 -0.567592 0.494659 25 6 0 -2.675518 3.740231 -0.346803 26 6 0 5.121651 -0.596142 1.253087 27 6 0 4.007549 -0.140630 -0.839277 28 6 0 6.330162 -0.206263 0.701555 29 6 0 5.211351 0.250891 -1.402128 30 6 0 6.381974 0.221131 -0.632899 31 6 0 7.627029 0.623681 -1.206344 32 1 0 -1.531037 -2.011385 1.027987 33 1 0 -0.364672 1.030354 1.166973 34 1 0 -1.837368 0.404578 1.946601 35 1 0 -0.144506 -2.104950 -1.696930 36 1 0 -1.792992 -2.678369 -1.366032 37 1 0 -0.405628 -3.485379 -0.613009 38 1 0 -1.054405 1.230733 -1.320747 39 1 0 -2.797406 0.069861 -2.524662 40 1 0 -5.986399 -1.439292 0.947405 41 1 0 -5.196558 -0.303446 -3.122339 42 1 0 -3.542002 2.262155 2.294073 43 1 0 3.082640 -1.341116 3.205491 44 1 0 -2.695537 4.502744 -1.113351 45 1 0 5.102668 -0.931993 2.284630 46 1 0 3.095839 -0.119936 -1.425690 47 1 0 7.237119 -0.232955 1.296015 48 1 0 5.251792 0.581266 -2.434668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602953 4.267239 6.291517 0.000000 5 N 5.065149 3.602269 6.180959 2.932816 0.000000 6 N 2.560107 5.329200 8.708538 3.119299 4.802172 7 N 5.923237 4.725799 6.524354 2.776119 1.349364 8 N 7.145671 4.944598 6.338835 4.780477 2.188135 9 N 9.346871 12.839080 15.775454 9.535111 11.078667 10 C 3.854546 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389612 3.834600 12 C 3.662764 2.956701 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417233 2.905931 14 C 3.915661 4.094624 6.378362 2.813353 5.019602 15 C 1.747746 4.142764 7.829401 3.017732 4.299700 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744524 3.654433 18 C 2.535796 6.250721 9.964930 4.387510 5.647987 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394561 4.108449 2.353276 4.133118 4.651436 21 C 5.946702 3.789751 6.065019 4.199609 1.341273 22 C 1.711199 6.000747 10.140759 5.128628 5.859896 23 C 7.488705 3.588611 1.338692 4.990521 4.983256 24 C 3.976586 7.628527 11.122762 5.182873 6.602927 25 C 7.064430 5.350643 6.575787 4.015614 2.087524 26 C 4.701110 8.714808 12.425156 6.547424 7.725030 27 C 4.970870 8.057685 11.064636 4.905009 6.688828 28 C 6.075239 9.989733 13.528781 7.469772 8.744374 29 C 6.288261 9.419998 12.285300 6.074870 7.840395 30 C 6.762082 10.311613 13.470139 7.270905 8.800221 31 C 8.186766 11.701671 14.729316 8.496096 10.037683 32 H 2.769124 2.337698 6.065940 3.302334 4.099992 33 H 3.271447 3.889747 7.435385 2.588336 2.072547 34 H 3.395934 2.303304 6.348267 3.352708 2.058610 35 H 4.378576 4.951425 6.934971 2.524530 5.185747 36 H 4.785605 3.907387 5.443360 3.099039 5.164637 37 H 3.825307 4.602798 7.062302 3.843016 5.932344 38 H 5.198604 4.597106 6.384812 0.976462 2.440517 39 H 6.457116 4.490758 4.496051 2.322139 3.853684 40 H 6.932523 2.570383 2.607622 5.836780 5.200678 41 H 8.350053 5.192312 2.596309 4.753917 5.448799 42 H 5.850977 3.412636 6.090044 4.873472 2.130944 43 H 2.446807 6.810668 11.100100 6.172385 6.682421 44 H 7.999580 6.352469 7.067395 4.610142 3.128699 45 H 4.432395 8.685987 12.661084 7.041717 7.965053 46 H 4.899611 7.440497 10.142809 3.980830 6.039784 47 H 6.775534 10.845995 14.521418 8.507390 9.647220 48 H 7.111893 9.900019 12.406603 6.233192 8.151612 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954665 2.253118 0.000000 9 N 7.606857 10.686819 12.684569 0.000000 10 C 3.225047 2.970197 4.486080 10.372402 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574499 2.424895 3.605098 10.418738 1.545763 13 C 4.665273 3.410806 4.381629 11.814033 1.533404 14 C 3.019224 5.375894 7.007234 10.087735 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292826 4.648314 12.914416 2.574927 17 C 5.491363 3.696591 4.702679 12.206116 2.546351 18 C 1.376179 5.981977 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191356 14.210646 3.864400 20 C 6.826388 4.720846 5.237957 13.559323 3.841438 21 C 6.047908 2.196903 1.322916 12.271492 3.592770 22 C 2.313635 6.461951 7.933929 7.770539 4.805818 23 C 7.388279 5.367058 5.445422 14.481184 4.329588 24 C 2.452006 6.698605 8.599589 5.392199 5.541388 25 C 6.393928 1.322884 1.352374 11.729594 4.116152 26 C 3.740934 7.871587 9.663107 4.830547 6.827414 27 C 2.827273 6.511965 8.592544 4.832112 5.603627 28 C 4.874852 8.731720 10.591257 3.508915 7.926343 29 C 4.211898 7.523661 9.620591 3.510231 6.895697 30 C 5.068025 8.580314 10.576049 2.591131 7.960849 31 C 6.462643 9.712742 11.714647 1.162478 9.278428 32 H 3.327775 4.960950 6.080586 10.932833 2.142673 33 H 2.957526 2.728606 4.163991 9.442363 2.158854 34 H 4.052699 3.300425 3.916869 11.098566 2.193349 35 H 2.786644 5.283345 7.156319 9.301369 2.825793 36 H 4.056747 5.498587 6.956646 11.050952 2.763863 37 H 3.253726 6.380986 7.967310 10.130981 3.498647 38 H 3.779312 1.924603 4.053500 9.705143 1.932045 39 H 5.262972 3.549458 4.946770 11.503291 2.706995 40 H 7.578356 6.047562 5.742862 15.050584 4.727331 41 H 7.568410 5.299457 5.827935 13.969145 4.711576 42 H 6.398531 3.226009 2.151714 12.878667 4.001150 43 H 3.357428 7.319007 8.674758 7.741893 5.824657 44 H 7.098078 2.102356 2.148974 11.892297 4.950477 45 H 4.104282 8.276851 9.910829 5.632042 7.117902 46 H 2.445609 5.776045 7.936573 5.652445 4.823361 47 H 5.841744 9.677730 11.461584 3.490393 8.904963 48 H 4.841543 7.667885 9.824847 3.492912 7.224391 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822147 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436257 4.400037 2.450183 4.840662 5.823007 20 C 4.740657 4.802540 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604562 6.108630 5.428066 22 C 3.911239 4.570741 6.186446 4.755026 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524049 24 C 4.936318 5.562504 7.038337 5.324942 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165915 6.696816 8.332074 6.600561 4.727167 27 C 5.215389 5.817243 7.052336 5.366753 4.118163 28 C 7.356754 7.825360 9.435242 7.674173 5.974062 29 C 6.577240 7.084490 8.321763 6.637840 5.503194 30 C 7.538502 7.999591 9.435860 7.695190 6.303438 31 C 8.912709 9.321953 10.734799 9.000621 7.713839 32 H 1.094529 2.815320 2.630517 2.150944 2.107914 33 H 2.798942 1.093116 3.463062 4.145814 2.576953 34 H 2.761206 1.090013 2.831089 4.230371 3.117172 35 H 2.163891 4.179223 3.540491 1.090952 2.740790 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163321 4.699203 4.010184 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777448 3.744233 39 H 3.755431 3.871270 2.129542 3.635113 4.939403 40 H 5.147265 5.084136 3.426236 5.618057 6.463666 41 H 5.624589 5.710976 3.426277 5.385976 7.023882 42 H 5.083039 2.871314 3.912427 6.384232 5.611318 43 H 4.945783 5.447439 7.187881 5.796368 3.496764 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352771 6.869967 8.599346 6.909100 4.857626 46 H 4.561165 5.220554 6.206721 4.603941 3.709169 47 H 8.296816 8.726557 10.419211 8.650236 6.871338 48 H 7.040629 7.519373 8.571969 6.966050 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811437 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733840 4.287326 6.818540 4.491414 4.968071 22 C 6.653076 7.288287 1.372840 8.005444 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791058 1.469612 9.261217 9.159365 25 C 4.869839 4.320254 7.246770 5.536079 5.045451 26 C 9.122220 9.148238 2.509674 10.487174 10.513424 27 C 8.110651 7.571615 2.480084 9.410856 8.942283 28 C 10.317356 10.141867 3.778319 11.674595 11.519788 29 C 9.431093 8.739452 3.759510 10.714060 10.099491 30 C 10.461353 9.964245 4.270470 11.783225 11.337533 31 C 11.806500 11.181524 5.699103 13.113768 12.544875 32 H 2.737058 3.849676 4.306280 3.965773 4.815737 33 H 4.135069 4.487945 3.618195 5.466190 5.743631 34 H 2.891708 4.126895 4.774086 4.169124 5.121120 35 H 4.555602 3.838186 4.085091 5.574606 4.989618 36 H 3.359765 2.996232 5.340806 4.140533 3.838754 37 H 4.536610 4.625543 4.294861 5.497353 5.570178 38 H 4.016868 2.900672 4.922065 5.071812 4.220005 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662444 4.779942 7.091274 4.347819 5.340072 43 H 7.571433 8.327542 2.219110 8.913145 9.580147 44 H 5.756533 4.869184 7.952471 6.317573 5.499391 45 H 9.245050 9.539785 2.743336 10.612908 10.879466 46 H 7.347861 6.611941 2.666417 8.602735 7.970693 47 H 11.248748 11.171924 4.654449 12.614971 12.548751 48 H 9.771331 8.822306 4.627364 10.999175 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035096 8.843290 0.000000 24 C 7.812738 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589194 7.941003 0.000000 26 C 8.862155 3.026626 11.096591 1.402549 9.064194 27 C 7.970239 3.773518 9.753597 1.402124 7.743836 28 C 9.899372 4.409308 12.200116 2.423994 9.888182 29 C 9.106651 4.955321 10.987198 2.424555 8.688607 30 C 10.014707 5.216017 12.155832 2.801070 9.721320 31 C 11.241168 6.621023 13.425779 4.229721 10.797878 32 H 4.930324 4.212155 4.836417 5.685530 6.023368 33 H 3.204259 3.815495 6.126465 4.642687 3.869749 34 H 2.645209 4.589950 5.111003 6.037930 4.133857 35 H 6.389538 4.861610 5.729206 4.885454 6.511144 36 H 6.128658 5.779459 4.317198 6.388264 6.558666 37 H 6.990750 4.636523 5.931936 5.352006 7.578436 38 H 3.677781 5.656131 5.121142 5.612101 3.142316 39 H 4.678428 7.270160 3.372959 7.412481 4.269606 40 H 4.999983 8.506781 2.161903 9.977065 6.282067 41 H 5.756043 9.426841 2.144175 9.832052 5.514577 42 H 1.081217 6.932741 5.129909 8.201132 3.147973 43 H 7.601876 1.080651 9.814572 2.947166 8.461398 44 H 3.133819 8.477068 6.176574 8.506086 1.081399 45 H 9.018576 2.730278 11.340669 2.164135 9.447449 46 H 7.359779 4.036575 8.847547 2.145799 7.026624 47 H 10.755768 5.070228 13.190916 3.407444 10.804880 48 H 9.430175 5.897186 11.140174 3.408207 8.785242 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136965 8.072389 7.515527 8.387992 33 H 5.722992 4.951016 6.823975 6.188688 7.029339 34 H 7.064725 6.497802 8.284432 7.805257 8.616557 35 H 6.221858 4.672653 7.160940 5.858507 7.009833 36 H 7.681650 6.353257 8.739099 7.592278 8.704864 37 H 6.510055 5.542082 7.606020 6.792118 7.733702 38 H 6.935831 5.266482 7.790153 6.342429 7.536057 39 H 8.799228 7.013719 9.684897 8.089069 9.373509 40 H 11.144196 10.235124 12.380568 11.565752 12.578991 41 H 11.211398 9.484433 12.144829 10.563663 11.854741 42 H 9.182178 8.519800 10.299943 9.712274 10.546006 43 H 2.919663 4.319348 4.254878 5.319403 5.297118 44 H 9.628452 8.158885 10.340787 8.982233 10.048097 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346574 3.260660 0.000000 34 H 9.978170 2.602800 1.779958 0.000000 35 H 8.251234 3.058822 4.252122 4.736964 0.000000 36 H 9.983278 2.498963 4.712838 4.525491 1.776459 37 H 9.042123 2.476302 4.854056 4.871678 1.774444 38 H 8.703384 4.031756 2.589331 3.459931 3.477960 39 H 10.522050 4.307736 4.524258 4.585401 3.528855 40 H 13.936281 4.492664 6.144199 4.648947 6.446962 41 H 12.999038 5.794679 6.597298 6.122059 5.549813 42 H 11.818831 4.889795 3.589306 2.545016 6.822220 43 H 6.631454 5.145561 4.654394 5.370170 5.918754 44 H 11.027745 6.955233 4.763434 5.186012 7.107034 45 H 4.580329 6.837418 5.915384 7.075648 6.690403 46 H 4.597039 5.568311 4.474394 5.998666 3.809684 47 H 2.673509 8.950710 7.707128 9.120089 8.182327 48 H 2.674384 8.044786 6.687164 8.335642 6.072895 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812848 0.000000 39 H 3.147068 4.691988 2.415593 0.000000 40 H 4.946915 6.145435 6.049638 4.949997 0.000000 41 H 4.506565 6.274906 4.770416 2.500500 4.298466 42 H 6.392510 7.163945 4.507649 5.346100 4.635655 43 H 6.816073 5.598823 6.649539 8.330693 9.346446 44 H 7.242017 8.324910 3.666386 4.653238 7.098189 45 H 7.995454 6.727363 7.455580 9.302912 11.180918 46 H 5.518134 4.924116 4.365758 5.997842 9.479416 47 H 9.726738 8.522570 8.816983 10.741553 13.283004 48 H 7.835572 7.201558 6.436672 8.065930 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217506 0.000000 43 H 10.472024 7.596059 0.000000 44 H 5.778459 4.165007 9.283880 0.000000 45 H 11.649225 9.215910 2.257406 10.094288 0.000000 46 H 8.466176 7.973201 4.789498 7.416654 4.295727 47 H 13.195572 11.109057 4.704659 11.264526 2.453955 48 H 10.508264 10.125077 6.341306 8.960129 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472539562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3028 2455. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2498 988. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000425 -0.000002544 -0.000001613 2 9 0.000000426 -0.000001833 -0.000000433 3 9 -0.000000032 0.000001136 0.000000412 4 8 -0.000000121 0.000001138 0.000000435 5 7 0.000000135 -0.000000966 0.000002095 6 7 0.000000504 -0.000000077 -0.000001227 7 7 0.000000165 0.000000441 0.000003069 8 7 0.000000071 -0.000000616 0.000004477 9 7 -0.000000127 0.000002047 -0.000000672 10 6 0.000000190 0.000000208 -0.000000035 11 6 0.000000008 -0.000000405 -0.000001202 12 6 0.000000101 -0.000000957 0.000001267 13 6 -0.000000048 0.000000357 0.000000150 14 6 -0.000000045 0.000000742 -0.000002325 15 6 0.000000213 -0.000000856 -0.000001261 16 6 -0.000000095 -0.000000777 0.000000294 17 6 -0.000000515 0.000001563 0.000000266 18 6 -0.000000092 -0.000000987 -0.000001553 19 6 0.000000309 -0.000000380 0.000000181 20 6 -0.000000338 0.000001852 0.000000666 21 6 -0.000000028 -0.000001267 0.000003387 22 6 0.000000675 -0.000002199 -0.000001734 23 6 -0.000000407 0.000000915 -0.000000139 24 6 0.000000089 -0.000000317 -0.000001189 25 6 -0.000000506 -0.000000219 0.000004426 26 6 0.000000173 -0.000001141 -0.000001374 27 6 -0.000000158 0.000000980 -0.000000844 28 6 0.000000266 -0.000000526 -0.000001083 29 6 -0.000000471 0.000001568 -0.000000684 30 6 -0.000000075 0.000000896 -0.000000991 31 6 -0.000000503 0.000001332 -0.000000633 32 1 0.000000173 -0.000001023 -0.000001582 33 1 0.000000192 -0.000001223 0.000001172 34 1 0.000000300 -0.000002051 0.000000842 35 1 -0.000000216 0.000001681 -0.000001945 36 1 -0.000000152 0.000001288 -0.000002181 37 1 -0.000000023 0.000000602 -0.000003199 38 1 -0.000000350 0.000001249 0.000001482 39 1 -0.000000443 0.000002323 0.000000746 40 1 0.000000165 -0.000001183 -0.000000220 41 1 -0.000000578 0.000002827 0.000000787 42 1 0.000000321 -0.000002433 0.000003006 43 1 0.000000629 -0.000003067 -0.000001812 44 1 -0.000000322 0.000000891 0.000005014 45 1 0.000000480 -0.000002065 -0.000001865 46 1 -0.000000187 0.000001507 -0.000000540 47 1 0.000000287 -0.000001021 -0.000001513 48 1 -0.000000462 0.000002592 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005014 RMS 0.000001369 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 0.000000077 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= 3.96D-11 DEPred=-1.28D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.23856334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31572 0.68428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 0.00000 -0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 -0.00000 0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 0.00000 -0.00000 0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 0.00000 1.92739 A55 2.14396 0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 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0.00000 -0.00000 -0.72511 D7 1.39699 0.00000 -0.00000 0.00000 -0.00000 1.39698 D8 3.10357 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D10 -0.98875 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 -0.00000 0.00000 0.00000 0.00000 1.09639 D12 -3.12600 0.00000 0.00000 0.00000 0.00001 -3.12599 D13 2.10485 0.00000 0.00001 0.00000 0.00001 2.10486 D14 -2.09320 0.00000 0.00001 0.00000 0.00001 -2.09319 D15 -0.03241 0.00000 0.00001 0.00000 0.00001 -0.03239 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 -0.00000 -0.00000 -0.00000 -3.10362 D19 0.04528 -0.00000 -0.00000 -0.00000 -0.00000 0.04527 D20 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 -0.00000 0.00000 -3.12302 D22 0.00331 0.00000 -0.00000 0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98517 D33 -2.98773 -0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 -0.00000 0.00000 0.00000 0.00000 -0.82147 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93754 0.00000 0.00000 0.00000 0.00000 -2.93754 D38 -0.88864 0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 0.00000 -0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 -0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 0.00000 -3.06273 D43 1.13601 0.00000 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-3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00000 0.00000 -3.13584 D87 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D89 -3.04983 0.00000 0.00004 -0.00000 0.00003 -3.04980 D90 0.09231 0.00000 0.00004 -0.00000 0.00003 0.09234 D91 0.09600 0.00000 0.00004 -0.00000 0.00004 0.09603 D92 -3.04505 0.00000 0.00004 -0.00000 0.00004 -3.04501 D93 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 -0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13244 0.00000 -0.00000 0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 -0.00000 0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.271136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706920 2.571206 2 9 0 -3.564563 -1.105301 1.741177 3 9 0 -7.000141 -1.093520 -1.430068 4 8 0 -0.861770 0.275472 -1.258440 5 7 0 -2.122294 2.034147 0.721348 6 7 0 1.547171 -1.025372 0.236491 7 7 0 -1.818820 2.733219 -0.392199 8 7 0 -3.501141 3.733178 0.724233 9 7 0 8.640331 0.951443 -1.672318 10 6 0 -1.551565 -0.214006 -0.138223 11 6 0 -0.886398 -1.566809 0.263283 12 6 0 -1.423451 0.801868 1.019780 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518198 -0.931490 15 6 0 0.476646 -1.387766 0.874400 16 6 0 -3.962203 -0.885169 0.468914 17 6 0 -3.505776 -0.253424 -1.770219 18 6 0 2.647598 -0.971237 1.061110 19 6 0 -5.297948 -1.106795 0.179781 20 6 0 -4.837871 -0.462837 -2.111780 21 6 0 -3.127342 2.640812 1.370077 22 6 0 2.399824 -1.308864 2.368514 23 6 0 -5.713309 -0.886414 -1.124674 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675499 3.740228 -0.346832 26 6 0 5.121653 -0.596186 1.253077 27 6 0 4.007534 -0.140577 -0.839257 28 6 0 6.330162 -0.206296 0.701549 29 6 0 5.211333 0.250956 -1.402104 30 6 0 6.381964 0.221154 -0.632888 31 6 0 7.627017 0.623715 -1.206329 32 1 0 -1.531044 -2.011383 1.027992 33 1 0 -0.364660 1.030349 1.166954 34 1 0 -1.837358 0.404586 1.946590 35 1 0 -0.144507 -2.104975 -1.696921 36 1 0 -1.792999 -2.678380 -1.366026 37 1 0 -0.405643 -3.485395 -0.612992 38 1 0 -1.054404 1.230714 -1.320768 39 1 0 -2.797412 0.069836 -2.524668 40 1 0 -5.986399 -1.439272 0.947424 41 1 0 -5.196568 -0.303467 -3.122332 42 1 0 -3.541969 2.262182 2.294066 43 1 0 3.082640 -1.341137 3.205489 44 1 0 -2.695518 4.502734 -1.113386 45 1 0 5.102678 -0.932083 2.284605 46 1 0 3.095818 -0.119850 -1.425659 47 1 0 7.237125 -0.233022 1.295997 48 1 0 5.251767 0.581373 -2.434631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065164 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708536 3.119296 4.802157 7 N 5.923253 4.725796 6.524354 2.776119 1.349364 8 N 7.145684 4.944601 6.338851 4.780482 2.188135 9 N 9.346870 12.839065 15.775453 9.535101 11.078627 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662777 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915653 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964928 4.387512 5.647977 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651441 21 C 5.946714 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128636 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628517 11.122760 5.182871 6.602908 25 C 7.064446 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547431 7.725034 27 C 4.970869 8.057666 11.064632 4.904991 6.688774 28 C 6.075239 9.989726 13.528782 7.469775 8.744369 29 C 6.288260 9.419979 12.285296 6.074852 7.840338 30 C 6.762081 10.311599 13.470137 7.270897 8.800188 31 C 8.186765 11.701656 14.729315 8.496087 10.037645 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271464 3.889744 7.435385 2.588337 2.072547 34 H 3.395945 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934981 2.524532 5.185750 36 H 4.785600 3.907394 5.443364 3.099033 5.164637 37 H 3.825295 4.602796 7.062300 3.843017 5.932343 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172394 6.682427 44 H 7.999595 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041732 7.965080 46 H 4.899610 7.440473 10.142802 3.980797 6.039704 47 H 6.775534 10.845991 14.521420 8.507398 9.647228 48 H 7.111892 9.899996 12.406598 6.233165 8.151535 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686780 12.684513 0.000000 10 C 3.225041 2.970196 4.486083 10.372390 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418708 1.545763 13 C 4.665269 3.410805 4.381638 11.814024 1.533405 14 C 3.019230 5.375893 7.007239 10.087749 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914406 2.574927 17 C 5.491362 3.696593 4.702692 12.206113 2.546351 18 C 1.376179 5.981972 7.749323 6.861572 4.432242 19 C 6.845838 5.213176 5.191367 14.210638 3.864400 20 C 6.826388 4.720847 5.237973 13.559323 3.841438 21 C 6.047891 2.196903 1.322916 12.271441 3.592774 22 C 2.313636 6.461960 7.933930 7.770537 4.805822 23 C 7.388278 5.367058 5.445437 14.481181 4.329588 24 C 2.452006 6.698590 8.599564 5.392198 5.541382 25 C 6.393915 1.322884 1.352374 11.729545 4.116152 26 C 3.740932 7.871597 9.663108 4.830547 6.827417 27 C 2.827275 6.511909 8.592479 4.832112 5.603608 28 C 4.874851 8.731720 10.591246 3.508915 7.926342 29 C 4.211899 7.523602 9.620520 3.510231 6.895678 30 C 5.068025 8.580283 10.576005 2.591131 7.960838 31 C 6.462643 9.712706 11.714596 1.162478 9.278416 32 H 3.327776 4.960948 6.080588 10.932835 2.142672 33 H 2.957507 2.728608 4.163989 9.442328 2.158854 34 H 4.052685 3.300425 3.916868 11.098536 2.193349 35 H 2.786647 5.283346 7.156327 9.301381 2.825795 36 H 4.056750 5.498582 6.956652 11.050963 2.763861 37 H 3.253739 6.380986 7.967313 10.131010 3.498647 38 H 3.779308 1.924603 4.053503 9.705126 1.932045 39 H 5.262972 3.549461 4.946784 11.503291 2.706995 40 H 7.578352 6.047560 5.742871 15.050575 4.727331 41 H 7.568411 5.299459 5.827954 13.969148 4.711577 42 H 6.398513 3.226009 2.151714 12.878613 4.001155 43 H 3.357428 7.319019 8.674761 7.741889 5.824662 44 H 7.098066 2.102355 2.148974 11.892248 4.950476 45 H 4.104279 8.276886 9.910859 5.632042 7.117912 46 H 2.445612 5.775959 7.936481 5.652445 4.823331 47 H 5.841743 9.677744 11.461590 3.490392 8.904967 48 H 4.841545 7.667801 9.824750 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696818 8.332076 6.600555 4.727165 27 C 5.215391 5.817200 7.052323 5.366777 4.118164 28 C 7.356753 7.825355 9.435242 7.674172 5.974061 29 C 6.577242 7.084447 8.321750 6.637863 5.503194 30 C 7.538503 7.999565 9.435853 7.695201 6.303438 31 C 8.912710 9.321924 10.734791 9.000634 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869987 8.599353 6.909081 4.857623 46 H 4.561169 5.220491 6.206701 4.603979 3.709171 47 H 8.296814 8.726561 10.419214 8.650228 6.871337 48 H 7.040632 7.519316 8.571951 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818526 4.491425 4.968086 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910812 7.791058 1.469612 9.261212 9.159366 25 C 4.869840 4.320260 7.246762 5.536081 5.045458 26 C 9.122219 9.148242 2.509674 10.487172 10.513428 27 C 8.110638 7.571608 2.480084 9.410846 8.942279 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431079 8.739445 3.759510 10.714049 10.099487 30 C 10.461344 9.964243 4.270470 11.783218 11.337533 31 C 11.806490 11.181522 5.699102 13.113760 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618183 5.466190 5.743633 34 H 2.891706 4.126895 4.774075 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359771 2.996229 5.340807 4.140540 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091257 4.347835 5.340091 43 H 7.571431 8.327545 2.219110 8.913141 9.580149 44 H 5.756532 4.869188 7.952465 6.317574 5.499397 45 H 9.245053 9.539793 2.743335 10.612909 10.879471 46 H 7.347842 6.611929 2.666417 8.602721 7.970685 47 H 11.248748 11.171930 4.654449 12.614971 12.548757 48 H 9.771314 8.822295 4.627364 10.999162 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812713 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589199 7.940984 0.000000 26 C 8.862153 3.026626 11.096591 1.402549 9.064202 27 C 7.970178 3.773516 9.753591 1.402124 7.743775 28 C 9.899360 4.409307 12.200117 2.423994 9.888178 29 C 9.106586 4.955319 10.987192 2.424555 8.688540 30 C 10.014665 5.216015 12.155830 2.801069 9.721283 31 C 11.241121 6.621021 13.425776 4.229721 10.797834 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815500 6.126466 4.642666 3.869750 34 H 2.645209 4.589950 5.111002 6.037913 4.133856 35 H 6.389545 4.861603 5.729216 4.885456 6.511149 36 H 6.128665 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636520 5.931934 5.352021 7.578437 38 H 3.677785 5.656143 5.121140 5.612098 3.142318 39 H 4.678441 7.270165 3.372959 7.412483 4.269614 40 H 4.999993 8.506776 2.161903 9.977059 6.282068 41 H 5.756059 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932735 5.129928 8.201104 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477076 6.176578 8.506068 1.081398 45 H 9.018600 2.730279 11.340672 2.164135 9.447485 46 H 7.359695 4.036572 8.847538 2.145799 7.026532 47 H 10.755770 5.070228 13.190918 3.407444 10.804893 48 H 9.430088 5.897184 11.140166 3.408207 8.785147 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722994 4.950962 6.823968 6.188636 7.029308 34 H 7.064725 6.497761 8.284424 7.805216 8.616531 35 H 6.221847 4.672676 7.160935 5.858529 7.009841 36 H 7.681643 6.353276 8.739096 7.592297 8.704872 37 H 6.510050 5.542124 7.606023 6.792161 7.733726 38 H 6.935843 5.266451 7.790159 6.342397 7.536044 39 H 8.799235 7.013714 9.684902 8.089064 9.373509 40 H 11.144193 10.235113 12.380564 11.565741 12.578983 41 H 11.211404 9.484432 12.144835 10.563663 11.854744 42 H 9.182171 8.519739 10.299925 9.712209 10.545962 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628463 8.158823 10.340786 8.982164 10.048060 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978141 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983288 2.498965 4.712834 4.525491 1.776459 37 H 9.042150 2.476301 4.854053 4.871675 1.774444 38 H 8.703368 4.031756 2.589335 3.459932 3.477963 39 H 10.522050 4.307732 4.524261 4.585401 3.528863 40 H 13.936272 4.492660 6.144198 4.648945 6.446970 41 H 12.999041 5.794673 6.597300 6.122059 5.549824 42 H 11.818781 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654401 5.370172 5.918746 44 H 11.027700 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915409 7.075664 6.690379 46 H 4.597039 5.568317 4.474316 5.998609 3.809726 47 H 2.673509 8.950709 7.707133 9.120091 8.182315 48 H 2.674384 8.044792 6.687096 8.335589 6.072929 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946923 6.145434 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346114 4.635671 43 H 6.816071 5.598818 6.649553 8.330699 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098188 45 H 7.995437 6.727338 7.455606 9.302922 11.180917 46 H 5.518166 4.924180 4.365703 5.997829 9.479402 47 H 9.726730 8.522563 8.816997 10.741562 13.283002 48 H 7.835601 7.201616 6.436624 8.065920 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217525 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778467 4.165007 9.283891 0.000000 45 H 11.649231 9.215928 2.257411 10.094327 0.000000 46 H 8.466172 7.973120 4.789493 7.416561 4.295727 47 H 13.195580 11.109053 4.704660 11.264543 2.453956 48 H 10.508262 10.124993 6.341302 8.960029 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475826597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1471 483. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000002509 -0.000001702 2 9 0.000000382 -0.000001874 -0.000000267 3 9 -0.000000216 0.000001118 0.000000317 4 8 -0.000000247 0.000001156 0.000000535 5 7 -0.000000048 -0.000000777 0.000002594 6 7 0.000000055 -0.000000206 -0.000001218 7 7 -0.000000103 0.000000278 0.000003060 8 7 -0.000000007 -0.000000971 0.000004484 9 7 -0.000000390 0.000001927 -0.000000577 10 6 -0.000000062 0.000000027 0.000000189 11 6 0.000000081 -0.000000309 -0.000001308 12 6 0.000000185 -0.000001110 0.000001122 13 6 -0.000000064 0.000000322 0.000000236 14 6 -0.000000081 0.000000875 -0.000002229 15 6 0.000000229 -0.000000844 -0.000001395 16 6 0.000000076 -0.000000598 -0.000000212 17 6 -0.000000271 0.000001581 0.000000561 18 6 0.000000230 -0.000000956 -0.000001373 19 6 0.000000083 -0.000000392 -0.000000043 20 6 -0.000000413 0.000001861 0.000000532 21 6 0.000000155 -0.000001460 0.000003231 22 6 0.000000484 -0.000002255 -0.000001608 23 6 -0.000000167 0.000000844 0.000000380 24 6 0.000000154 -0.000000354 -0.000001172 25 6 -0.000000224 0.000000278 0.000004220 26 6 0.000000236 -0.000001042 -0.000001466 27 6 -0.000000179 0.000000934 -0.000000780 28 6 0.000000115 -0.000000477 -0.000001243 29 6 -0.000000290 0.000001550 -0.000000688 30 6 -0.000000150 0.000000827 -0.000000857 31 6 -0.000000123 0.000001498 -0.000000786 32 1 0.000000288 -0.000001087 -0.000001600 33 1 0.000000180 -0.000001169 0.000001168 34 1 0.000000359 -0.000001979 0.000000808 35 1 -0.000000241 0.000001630 -0.000001946 36 1 -0.000000141 0.000001251 -0.000002200 37 1 0.000000020 0.000000564 -0.000003257 38 1 -0.000000292 0.000001268 0.000001474 39 1 -0.000000472 0.000002356 0.000000663 40 1 0.000000245 -0.000001173 -0.000000220 41 1 -0.000000576 0.000002849 0.000000738 42 1 0.000000372 -0.000002383 0.000002903 43 1 0.000000645 -0.000003044 -0.000001808 44 1 -0.000000375 0.000000982 0.000004988 45 1 0.000000465 -0.000002048 -0.000001784 46 1 -0.000000266 0.000001485 -0.000000624 47 1 0.000000260 -0.000001000 -0.000001492 48 1 -0.000000468 0.000002557 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000027 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.50D-11 DEPred=-3.27D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.34053061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67947 0.32053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.008761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706914 2.571205 2 9 0 -3.564564 -1.105306 1.741175 3 9 0 -7.000139 -1.093522 -1.430073 4 8 0 -0.861770 0.275479 -1.258437 5 7 0 -2.122298 2.034147 0.721354 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818825 2.733222 -0.392190 8 7 0 -3.501150 3.733175 0.724242 9 7 0 8.640336 0.951429 -1.672323 10 6 0 -1.551566 -0.214003 -0.138222 11 6 0 -0.886397 -1.566807 0.263281 12 6 0 -1.423454 0.801868 1.019784 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518193 -0.931494 15 6 0 0.476646 -1.387763 0.874399 16 6 0 -3.962203 -0.885171 0.468912 17 6 0 -3.505775 -0.253420 -1.770219 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106798 0.179777 20 6 0 -4.837869 -0.462834 -2.111782 21 6 0 -3.127349 2.640807 1.370084 22 6 0 2.399824 -1.308859 2.368514 23 6 0 -5.713308 -0.886415 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675506 3.740229 -0.346822 26 6 0 5.121652 -0.596171 1.253081 27 6 0 4.007539 -0.140595 -0.839263 28 6 0 6.330162 -0.206284 0.701552 29 6 0 5.211339 0.250934 -1.402111 30 6 0 6.381967 0.221146 -0.632891 31 6 0 7.627022 0.623704 -1.206333 32 1 0 -1.531042 -2.011383 1.027989 33 1 0 -0.364663 1.030351 1.166959 34 1 0 -1.837360 0.404584 1.946593 35 1 0 -0.144506 -2.104968 -1.696924 36 1 0 -1.792996 -2.678375 -1.366029 37 1 0 -0.405639 -3.485390 -0.612998 38 1 0 -1.054406 1.230720 -1.320763 39 1 0 -2.797411 0.069843 -2.524667 40 1 0 -5.986399 -1.439278 0.947419 41 1 0 -5.196565 -0.303462 -3.122334 42 1 0 -3.541976 2.262174 2.294071 43 1 0 3.082640 -1.341131 3.205489 44 1 0 -2.695526 4.502737 -1.113374 45 1 0 5.102674 -0.932052 2.284614 46 1 0 3.095825 -0.119879 -1.425669 47 1 0 7.237123 -0.232999 1.296004 48 1 0 5.251776 0.581337 -2.434643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065159 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119297 4.802162 7 N 5.923248 4.725795 6.524353 2.776119 1.349364 8 N 7.145679 4.944600 6.338849 4.780481 2.188135 9 N 9.346871 12.839069 15.775455 9.535105 11.078640 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361548 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094626 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387512 5.647980 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946709 3.789753 6.065031 4.199613 1.341273 22 C 1.711199 6.000742 10.140756 5.128635 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122761 5.182872 6.602914 25 C 7.064441 5.350641 6.575791 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547429 7.725032 27 C 4.970869 8.057672 11.064634 4.904997 6.688792 28 C 6.075239 9.989727 13.528782 7.469775 8.744370 29 C 6.288260 9.419984 12.285298 6.074858 7.840357 30 C 6.762081 10.311602 13.470138 7.270900 8.800198 31 C 8.186765 11.701660 14.729316 8.496091 10.037657 32 H 2.769123 2.337695 6.065935 3.302334 4.099991 33 H 3.271459 3.889745 7.435385 2.588337 2.072547 34 H 3.395941 2.303300 6.348266 3.352709 2.058610 35 H 4.378569 4.951428 6.934979 2.524533 5.185750 36 H 4.785602 3.907393 5.443363 3.099034 5.164637 37 H 3.825298 4.602796 7.062299 3.843017 5.932343 38 H 5.198616 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850980 3.412642 6.090060 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172392 6.682426 44 H 7.999591 6.352466 7.067398 4.610143 3.128699 45 H 4.432395 8.685986 12.661084 7.041727 7.965070 46 H 4.899610 7.440480 10.142805 3.980808 6.039731 47 H 6.775534 10.845991 14.521420 8.507396 9.647224 48 H 7.111893 9.900003 12.406601 6.233174 8.151561 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686794 12.684531 0.000000 10 C 3.225043 2.970196 4.486083 10.372394 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574489 2.424895 3.605097 10.418717 1.545763 13 C 4.665270 3.410805 4.381636 11.814028 1.533405 14 C 3.019228 5.375893 7.007238 10.087745 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516058 4.292823 4.648320 12.914410 2.574927 17 C 5.491362 3.696592 4.702691 12.206115 2.546351 18 C 1.376179 5.981975 7.749327 6.861572 4.432243 19 C 6.845839 5.213175 5.191364 14.210641 3.864400 20 C 6.826388 4.720847 5.237971 13.559324 3.841438 21 C 6.047896 2.196904 1.322915 12.271456 3.592774 22 C 2.313636 6.461958 7.933929 7.770537 4.805820 23 C 7.388278 5.367057 5.445434 14.481183 4.329588 24 C 2.452006 6.698596 8.599572 5.392198 5.541384 25 C 6.393919 1.322884 1.352374 11.729562 4.116152 26 C 3.740933 7.871594 9.663106 4.830547 6.827416 27 C 2.827274 6.511929 8.592500 4.832112 5.603615 28 C 4.874851 8.731721 10.591248 3.508915 7.926342 29 C 4.211898 7.523623 9.620543 3.510231 6.895685 30 C 5.068025 8.580295 10.576018 2.591131 7.960842 31 C 6.462643 9.712719 11.714612 1.162478 9.278420 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957512 2.728608 4.163989 9.442339 2.158854 34 H 4.052688 3.300425 3.916868 11.098545 2.193349 35 H 2.786645 5.283347 7.156327 9.301377 2.825795 36 H 4.056749 5.498583 6.956651 11.050960 2.763861 37 H 3.253736 6.380986 7.967313 10.131002 3.498647 38 H 3.779310 1.924603 4.053503 9.705133 1.932045 39 H 5.262973 3.549461 4.946782 11.503292 2.706995 40 H 7.578353 6.047560 5.742869 15.050578 4.727331 41 H 7.568411 5.299459 5.827951 13.969149 4.711577 42 H 6.398517 3.226009 2.151714 12.878628 4.001154 43 H 3.357428 7.319017 8.674760 7.741890 5.824661 44 H 7.098070 2.102355 2.148974 11.892266 4.950476 45 H 4.104280 8.276875 9.910847 5.632042 7.117909 46 H 2.445611 5.775989 7.936512 5.652445 4.823341 47 H 5.841743 9.677740 11.461586 3.490392 8.904965 48 H 4.841544 7.667830 9.824783 3.492912 7.224374 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440616 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562492 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165914 6.696816 8.332075 6.600557 4.727166 27 C 5.215391 5.817214 7.052328 5.366769 4.118164 28 C 7.356753 7.825356 9.435242 7.674173 5.974061 29 C 6.577241 7.084460 8.321755 6.637856 5.503194 30 C 7.538503 7.999573 9.435855 7.695198 6.303438 31 C 8.912710 9.321933 10.734794 9.000630 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912437 6.384237 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352768 6.869979 8.599350 6.909087 4.857623 46 H 4.561167 5.220511 6.206708 4.603966 3.709170 47 H 8.296815 8.726559 10.419213 8.650231 6.871337 48 H 7.040631 7.519335 8.571958 6.966072 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287338 6.818529 4.491423 4.968084 22 C 6.653074 7.288289 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869839 4.320259 7.246765 5.536080 5.045457 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110642 7.571611 2.480084 9.410849 8.942281 28 C 10.317354 10.141870 3.778319 11.674592 11.519791 29 C 9.431084 8.739448 3.759510 10.714053 10.099490 30 C 10.461347 9.964245 4.270470 11.783221 11.337534 31 C 11.806493 11.181524 5.699102 13.113763 12.544876 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618186 5.466190 5.743632 34 H 2.891706 4.126896 4.774078 4.169122 5.121120 35 H 4.555608 3.838193 4.085089 5.574613 4.989626 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536608 4.625541 4.294866 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662455 4.779956 7.091260 4.347833 5.340088 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756531 4.869187 7.952467 6.317573 5.499396 45 H 9.245051 9.539790 2.743336 10.612907 10.879469 46 H 7.347848 6.611934 2.666417 8.602726 7.970689 47 H 11.248747 11.171929 4.654449 12.614971 12.548755 48 H 9.771320 8.822300 4.627364 10.999167 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812720 2.537656 9.795538 0.000000 25 C 2.088218 7.656716 5.589198 7.940990 0.000000 26 C 8.862152 3.026626 11.096591 1.402549 9.064200 27 C 7.970197 3.773516 9.753593 1.402124 7.743796 28 C 9.899362 4.409307 12.200117 2.423994 9.888180 29 C 9.106606 4.955319 10.987195 2.424555 8.688564 30 C 10.014677 5.216015 12.155831 2.801069 9.721296 31 C 11.241135 6.621021 13.425778 4.229721 10.797850 32 H 4.930325 4.212155 4.836412 5.685530 6.023366 33 H 3.204257 3.815498 6.126466 4.642672 3.869750 34 H 2.645209 4.589949 5.111003 6.037917 4.133856 35 H 6.389544 4.861604 5.729214 4.885455 6.511149 36 H 6.128664 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352017 7.578437 38 H 3.677785 5.656141 5.121140 5.612101 3.142318 39 H 4.678440 7.270164 3.372959 7.412483 4.269613 40 H 4.999991 8.506777 2.161903 9.977060 6.282067 41 H 5.756057 9.426843 2.144175 9.832055 5.514584 42 H 1.081217 6.932735 5.129925 8.201111 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461405 44 H 3.133818 8.477074 6.176576 8.506075 1.081398 45 H 9.018590 2.730278 11.340671 2.164135 9.447473 46 H 7.359723 4.036573 8.847542 2.145799 7.026564 47 H 10.755767 5.070228 13.190918 3.407444 10.804889 48 H 9.430117 5.897185 11.140169 3.408207 8.785180 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722992 4.950979 6.823969 6.188652 7.029317 34 H 7.064723 6.497774 8.284425 7.805228 8.616538 35 H 6.221850 4.672668 7.160936 5.858521 7.009838 36 H 7.681645 6.353269 8.739097 7.592290 8.704869 37 H 6.510053 5.542111 7.606023 6.792148 7.733719 38 H 6.935841 5.266463 7.790159 6.342409 7.536050 39 H 8.799234 7.013717 9.684901 8.089067 9.373510 40 H 11.144193 10.235117 12.380565 11.565745 12.578985 41 H 11.211403 9.484434 12.144834 10.563664 11.854744 42 H 9.182170 8.519758 10.299928 9.712228 10.545974 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628460 8.158846 10.340787 8.982189 10.048073 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346550 3.260659 0.000000 34 H 9.978150 2.602798 1.779958 0.000000 35 H 8.251240 3.058822 4.252119 4.736963 0.000000 36 H 9.983284 2.498965 4.712835 4.525491 1.776459 37 H 9.042142 2.476301 4.854054 4.871675 1.774444 38 H 8.703375 4.031756 2.589334 3.459933 3.477963 39 H 10.522051 4.307732 4.524261 4.585402 3.528862 40 H 13.936275 4.492660 6.144198 4.648946 6.446969 41 H 12.999042 5.794674 6.597300 6.122059 5.549822 42 H 11.818795 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145561 4.654399 5.370171 5.918747 44 H 11.027717 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837415 5.915399 7.075657 6.690386 46 H 4.597039 5.568315 4.474341 5.998627 3.809712 47 H 2.673509 8.950709 7.707130 9.120089 8.182318 48 H 2.674384 8.044790 6.687117 8.335606 6.072917 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946921 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346113 4.635668 43 H 6.816071 5.598819 6.649550 8.330698 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098187 45 H 7.995443 6.727347 7.455599 9.302920 11.180916 46 H 5.518155 4.924160 4.365723 5.997835 9.479407 47 H 9.726733 8.522567 8.816994 10.741560 13.283002 48 H 7.835591 7.201598 6.436642 8.065925 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778466 4.165007 9.283888 0.000000 45 H 11.649229 9.215918 2.257409 10.094314 0.000000 46 H 8.466175 7.973146 4.789495 7.416594 4.295727 47 H 13.195578 11.109051 4.704659 11.264538 2.453956 48 H 10.508265 10.125020 6.341303 8.960064 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474455954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2252 2094. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000553 -0.000002492 -0.000001833 2 9 0.000000350 -0.000001853 -0.000000386 3 9 -0.000000264 0.000001110 0.000000315 4 8 -0.000000243 0.000001184 0.000000508 5 7 0.000000079 -0.000000813 0.000002464 6 7 0.000000002 -0.000000184 -0.000001238 7 7 -0.000000219 0.000000269 0.000003149 8 7 -0.000000031 -0.000000809 0.000004360 9 7 -0.000000354 0.000001948 -0.000000591 10 6 -0.000000020 0.000000045 0.000000190 11 6 0.000000138 -0.000000294 -0.000001238 12 6 0.000000161 -0.000001047 0.000001146 13 6 -0.000000119 0.000000326 0.000000156 14 6 -0.000000073 0.000000852 -0.000002236 15 6 0.000000148 -0.000000900 -0.000001312 16 6 0.000000166 -0.000000635 0.000000014 17 6 -0.000000293 0.000001581 0.000000533 18 6 0.000000273 -0.000000986 -0.000001312 19 6 0.000000107 -0.000000401 0.000000040 20 6 -0.000000370 0.000001872 0.000000517 21 6 0.000000217 -0.000001545 0.000003248 22 6 0.000000484 -0.000002256 -0.000001582 23 6 -0.000000172 0.000000875 0.000000247 24 6 0.000000129 -0.000000344 -0.000001223 25 6 -0.000000196 0.000000236 0.000004256 26 6 0.000000328 -0.000001049 -0.000001435 27 6 -0.000000129 0.000000980 -0.000000857 28 6 0.000000144 -0.000000454 -0.000001337 29 6 -0.000000222 0.000001555 -0.000000616 30 6 -0.000000131 0.000000845 -0.000000892 31 6 -0.000000301 0.000001434 -0.000000705 32 1 0.000000286 -0.000001073 -0.000001617 33 1 0.000000163 -0.000001178 0.000001168 34 1 0.000000354 -0.000001995 0.000000809 35 1 -0.000000238 0.000001636 -0.000001954 36 1 -0.000000149 0.000001253 -0.000002204 37 1 0.000000014 0.000000568 -0.000003257 38 1 -0.000000288 0.000001227 0.000001490 39 1 -0.000000478 0.000002344 0.000000682 40 1 0.000000220 -0.000001180 -0.000000203 41 1 -0.000000576 0.000002842 0.000000756 42 1 0.000000330 -0.000002399 0.000002980 43 1 0.000000662 -0.000003039 -0.000001802 44 1 -0.000000381 0.000000971 0.000005001 45 1 0.000000457 -0.000002072 -0.000001774 46 1 -0.000000274 0.000001497 -0.000000614 47 1 0.000000238 -0.000001019 -0.000001498 48 1 -0.000000484 0.000002565 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.68D-11 DEPred=-5.01D-12 R= 7.35D+00 Trust test= 7.35D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.35998352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.096884D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706922 2.571205 2 9 0 -3.564563 -1.105300 1.741177 3 9 0 -7.000142 -1.093519 -1.430067 4 8 0 -0.861770 0.275471 -1.258440 5 7 0 -2.122292 2.034147 0.721347 6 7 0 1.547170 -1.025372 0.236491 7 7 0 -1.818819 2.733218 -0.392200 8 7 0 -3.501138 3.733180 0.724234 9 7 0 8.640330 0.951446 -1.672317 10 6 0 -1.551565 -0.214007 -0.138223 11 6 0 -0.886399 -1.566810 0.263283 12 6 0 -1.423450 0.801867 1.019780 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802945 -2.518200 -0.931490 15 6 0 0.476645 -1.387767 0.874400 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505776 -0.253425 -1.770219 18 6 0 2.647598 -0.971238 1.061110 19 6 0 -5.297949 -1.106794 0.179781 20 6 0 -4.837871 -0.462837 -2.111780 21 6 0 -3.127339 2.640813 1.370078 22 6 0 2.399824 -1.308867 2.368514 23 6 0 -5.713309 -0.886414 -1.124674 24 6 0 3.942189 -0.567592 0.494662 25 6 0 -2.675497 3.740228 -0.346832 26 6 0 5.121653 -0.596185 1.253077 27 6 0 4.007533 -0.140576 -0.839256 28 6 0 6.330161 -0.206294 0.701549 29 6 0 5.211332 0.250958 -1.402103 30 6 0 6.381963 0.221155 -0.632888 31 6 0 7.627016 0.623717 -1.206328 32 1 0 -1.531044 -2.011383 1.027992 33 1 0 -0.364659 1.030348 1.166953 34 1 0 -1.837357 0.404586 1.946589 35 1 0 -0.144507 -2.104978 -1.696921 36 1 0 -1.792999 -2.678380 -1.366026 37 1 0 -0.405646 -3.485397 -0.612991 38 1 0 -1.054404 1.230712 -1.320770 39 1 0 -2.797412 0.069835 -2.524668 40 1 0 -5.986399 -1.439271 0.947425 41 1 0 -5.196568 -0.303467 -3.122332 42 1 0 -3.541966 2.262184 2.294066 43 1 0 3.082640 -1.341140 3.205489 44 1 0 -2.695516 4.502734 -1.113387 45 1 0 5.102677 -0.932083 2.284605 46 1 0 3.095817 -0.119849 -1.425659 47 1 0 7.237125 -0.233020 1.295997 48 1 0 5.251766 0.581375 -2.434630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602964 4.267239 6.291518 0.000000 5 N 5.065165 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119295 4.802156 7 N 5.923254 4.725795 6.524354 2.776119 1.349364 8 N 7.145685 4.944602 6.338853 4.780482 2.188135 9 N 9.346870 12.839063 15.775453 9.535100 11.078624 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389613 3.834599 12 C 3.662779 2.956699 6.379163 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250712 9.964928 4.387511 5.647976 19 C 6.529319 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946715 3.789755 6.065035 4.199614 1.341273 22 C 1.711199 6.000741 10.140757 5.128637 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122760 5.182870 6.602906 25 C 7.064447 5.350642 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547431 7.725032 27 C 4.970869 8.057665 11.064631 4.904990 6.688772 28 C 6.075239 9.989725 13.528782 7.469774 8.744367 29 C 6.288260 9.419978 12.285296 6.074850 7.840335 30 C 6.762081 10.311598 13.470137 7.270896 8.800185 31 C 8.186765 11.701655 14.729314 8.496086 10.037642 32 H 2.769123 2.337695 6.065934 3.302333 4.099991 33 H 3.271465 3.889744 7.435385 2.588338 2.072547 34 H 3.395946 2.303300 6.348265 3.352709 2.058610 35 H 4.378565 4.951429 6.934983 2.524533 5.185750 36 H 4.785600 3.907394 5.443364 3.099032 5.164637 37 H 3.825293 4.602795 7.062299 3.843017 5.932343 38 H 5.198621 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850985 3.412645 6.090065 4.873478 2.130944 43 H 2.446808 6.810663 11.100098 6.172395 6.682428 44 H 7.999597 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041732 7.965079 46 H 4.899610 7.440472 10.142802 3.980795 6.039702 47 H 6.775534 10.845991 14.521420 8.507397 9.647226 48 H 7.111892 9.899995 12.406598 6.233163 8.151533 6 7 8 9 10 6 N 0.000000 7 N 5.084500 0.000000 8 N 6.954648 2.253119 0.000000 9 N 7.606857 10.686777 12.684508 0.000000 10 C 3.225040 2.970196 4.486084 10.372388 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574483 2.424895 3.605098 10.418705 1.545763 13 C 4.665269 3.410805 4.381639 11.814024 1.533405 14 C 3.019231 5.375893 7.007240 10.087750 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914405 2.574927 17 C 5.491362 3.696593 4.702694 12.206112 2.546351 18 C 1.376179 5.981971 7.749322 6.861572 4.432242 19 C 6.845838 5.213175 5.191368 14.210638 3.864400 20 C 6.826388 4.720847 5.237975 13.559322 3.841439 21 C 6.047890 2.196903 1.322916 12.271437 3.592775 22 C 2.313636 6.461961 7.933930 7.770537 4.805822 23 C 7.388277 5.367058 5.445439 14.481181 4.329588 24 C 2.452006 6.698588 8.599562 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729541 4.116152 26 C 3.740932 7.871595 9.663105 4.830547 6.827416 27 C 2.827275 6.511907 8.592476 4.832112 5.603607 28 C 4.874851 8.731718 10.591243 3.508915 7.926341 29 C 4.211899 7.523599 9.620516 3.510231 6.895677 30 C 5.068025 8.580281 10.576001 2.591131 7.960837 31 C 6.462643 9.712703 11.714591 1.162478 9.278415 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957505 2.728609 4.163989 9.442325 2.158854 34 H 4.052683 3.300425 3.916868 11.098534 2.193348 35 H 2.786647 5.283347 7.156329 9.301381 2.825795 36 H 4.056751 5.498581 6.956653 11.050964 2.763861 37 H 3.253741 6.380986 7.967314 10.131012 3.498647 38 H 3.779307 1.924603 4.053504 9.705124 1.932045 39 H 5.262972 3.549461 4.946785 11.503290 2.706995 40 H 7.578351 6.047560 5.742873 15.050574 4.727331 41 H 7.568411 5.299459 5.827956 13.969148 4.711577 42 H 6.398511 3.226009 2.151714 12.878609 4.001156 43 H 3.357428 7.319020 8.674761 7.741890 5.824663 44 H 7.098064 2.102355 2.148974 11.892243 4.950476 45 H 4.104279 8.276885 9.910856 5.632042 7.117912 46 H 2.445612 5.775957 7.936479 5.652445 4.823330 47 H 5.841743 9.677742 11.461586 3.490392 8.904966 48 H 4.841545 7.667798 9.824746 3.492912 7.224364 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562486 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141965 26 C 6.165913 6.696816 8.332076 6.600555 4.727166 27 C 5.215391 5.817198 7.052323 5.366778 4.118164 28 C 7.356753 7.825353 9.435242 7.674173 5.974061 29 C 6.577242 7.084445 8.321750 6.637864 5.503195 30 C 7.538503 7.999563 9.435852 7.695202 6.303438 31 C 8.912710 9.321922 10.734790 9.000635 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179223 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744238 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912440 6.384240 5.611313 43 H 4.945783 5.447445 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869986 8.599353 6.909081 4.857623 46 H 4.561169 5.220489 6.206700 4.603980 3.709171 47 H 8.296814 8.726560 10.419214 8.650229 6.871337 48 H 7.040632 7.519314 8.571950 6.966084 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287341 6.818524 4.491426 4.968088 22 C 6.653074 7.288291 1.372841 8.005441 8.554123 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246761 5.536081 5.045459 26 C 9.122218 9.148242 2.509674 10.487172 10.513428 27 C 8.110637 7.571608 2.480084 9.410845 8.942279 28 C 10.317352 10.141870 3.778319 11.674591 11.519791 29 C 9.431079 8.739444 3.759510 10.714048 10.099487 30 C 10.461343 9.964243 4.270470 11.783218 11.337533 31 C 11.806489 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126895 4.774075 4.169121 5.121120 35 H 4.555610 3.838196 4.085088 5.574615 4.989629 36 H 3.359771 2.996228 5.340807 4.140540 3.838753 37 H 4.536608 4.625541 4.294869 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779960 7.091255 4.347837 5.340093 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869189 7.952464 6.317574 5.499397 45 H 9.245053 9.539793 2.743335 10.612908 10.879471 46 H 7.347841 6.611928 2.666417 8.602720 7.970684 47 H 11.248747 11.171930 4.654449 12.614971 12.548757 48 H 9.771313 8.822295 4.627364 10.999161 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035112 8.843289 0.000000 24 C 7.812711 2.537656 9.795537 0.000000 25 C 2.088218 7.656718 5.589200 7.940982 0.000000 26 C 8.862151 3.026626 11.096591 1.402549 9.064200 27 C 7.970175 3.773516 9.753590 1.402124 7.743772 28 C 9.899357 4.409307 12.200117 2.423994 9.888176 29 C 9.106582 4.955319 10.987191 2.424555 8.688537 30 C 10.014661 5.216015 12.155829 2.801069 9.721280 31 C 11.241117 6.621021 13.425776 4.229720 10.797830 32 H 4.930326 4.212155 4.836411 5.685531 6.023366 33 H 3.204256 3.815500 6.126466 4.642664 3.869750 34 H 2.645209 4.589950 5.111002 6.037912 4.133856 35 H 6.389546 4.861602 5.729217 4.885456 6.511150 36 H 6.128665 5.779457 4.317201 6.388269 6.558665 37 H 6.990753 4.636520 5.931933 5.352023 7.578437 38 H 3.677785 5.656144 5.121140 5.612097 3.142318 39 H 4.678442 7.270166 3.372959 7.412483 4.269615 40 H 4.999995 8.506776 2.161903 9.977058 6.282069 41 H 5.756061 9.426844 2.144175 9.832055 5.514587 42 H 1.081217 6.932734 5.129930 8.201101 3.147972 43 H 7.601876 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477077 6.176578 8.506066 1.081398 45 H 9.018598 2.730279 11.340672 2.164135 9.447483 46 H 7.359692 4.036572 8.847538 2.145799 7.026530 47 H 10.755767 5.070229 13.190918 3.407444 10.804890 48 H 9.430085 5.897185 11.140165 3.408207 8.785144 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387994 33 H 5.722993 4.950960 6.823966 6.188633 7.029305 34 H 7.064724 6.497760 8.284423 7.805214 8.616529 35 H 6.221847 4.672676 7.160935 5.858529 7.009841 36 H 7.681644 6.353276 8.739097 7.592297 8.704873 37 H 6.510052 5.542127 7.606025 6.792163 7.733728 38 H 6.935843 5.266450 7.790158 6.342396 7.536043 39 H 8.799235 7.013713 9.684902 8.089063 9.373509 40 H 11.144193 10.235113 12.380564 11.565740 12.578982 41 H 11.211404 9.484432 12.144834 10.563662 11.854744 42 H 9.182169 8.519736 10.299922 9.712205 10.545958 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628461 8.158821 10.340783 8.982161 10.048056 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346538 3.260658 0.000000 34 H 9.978140 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983288 2.498965 4.712834 4.525491 1.776459 37 H 9.042152 2.476300 4.854053 4.871675 1.774444 38 H 8.703367 4.031756 2.589336 3.459933 3.477963 39 H 10.522049 4.307732 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144198 4.648945 6.446971 41 H 12.999040 5.794673 6.597301 6.122059 5.549825 42 H 11.818777 4.889798 3.589301 2.545015 6.822229 43 H 6.631451 5.145561 4.654402 5.370173 5.918745 44 H 11.027696 6.955230 4.763435 5.186011 7.107040 45 H 4.580329 6.837414 5.915408 7.075664 6.690379 46 H 4.597039 5.568317 4.474314 5.998608 3.809727 47 H 2.673509 8.950709 7.707131 9.120090 8.182315 48 H 2.674384 8.044792 6.687093 8.335587 6.072930 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812850 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946923 6.145432 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346116 4.635673 43 H 6.816070 5.598818 6.649554 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653245 7.098189 45 H 7.995437 6.727339 7.455606 9.302922 11.180917 46 H 5.518166 4.924183 4.365702 5.997829 9.479401 47 H 9.726731 8.522566 8.816997 10.741561 13.283002 48 H 7.835601 7.201619 6.436622 8.065920 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778468 4.165007 9.283891 0.000000 45 H 11.649231 9.215926 2.257411 10.094325 0.000000 46 H 8.466172 7.973117 4.789494 7.416558 4.295727 47 H 13.195580 11.109050 4.704660 11.264540 2.453956 48 H 10.508262 10.124990 6.341302 8.960025 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475895065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000558 -0.000002487 -0.000001774 2 9 0.000000334 -0.000001863 -0.000000375 3 9 -0.000000259 0.000001107 0.000000311 4 8 -0.000000294 0.000001224 0.000000537 5 7 0.000000211 -0.000000758 0.000002317 6 7 -0.000000039 -0.000000241 -0.000001209 7 7 -0.000000351 0.000000280 0.000003259 8 7 -0.000000057 -0.000000747 0.000004263 9 7 -0.000000413 0.000001920 -0.000000571 10 6 -0.000000005 0.000000065 0.000000176 11 6 0.000000206 -0.000000318 -0.000001250 12 6 0.000000137 -0.000001034 0.000001139 13 6 -0.000000075 0.000000335 0.000000162 14 6 -0.000000090 0.000000875 -0.000002205 15 6 0.000000208 -0.000000858 -0.000001362 16 6 0.000000243 -0.000000627 0.000000078 17 6 -0.000000338 0.000001590 0.000000468 18 6 0.000000365 -0.000000930 -0.000001270 19 6 -0.000000013 -0.000000416 -0.000000037 20 6 -0.000000328 0.000001877 0.000000527 21 6 0.000000190 -0.000001612 0.000003301 22 6 0.000000439 -0.000002262 -0.000001673 23 6 -0.000000145 0.000000875 0.000000271 24 6 0.000000062 -0.000000361 -0.000001259 25 6 -0.000000084 0.000000201 0.000004225 26 6 0.000000258 -0.000001034 -0.000001455 27 6 -0.000000135 0.000000945 -0.000000785 28 6 0.000000127 -0.000000459 -0.000001303 29 6 -0.000000306 0.000001530 -0.000000644 30 6 -0.000000204 0.000000809 -0.000000854 31 6 -0.000000063 0.000001520 -0.000000802 32 1 0.000000275 -0.000001097 -0.000001614 33 1 0.000000166 -0.000001180 0.000001159 34 1 0.000000349 -0.000002003 0.000000842 35 1 -0.000000235 0.000001636 -0.000001959 36 1 -0.000000165 0.000001239 -0.000002216 37 1 0.000000026 0.000000564 -0.000003270 38 1 -0.000000278 0.000001192 0.000001499 39 1 -0.000000490 0.000002352 0.000000684 40 1 0.000000234 -0.000001183 -0.000000189 41 1 -0.000000566 0.000002843 0.000000780 42 1 0.000000303 -0.000002425 0.000003032 43 1 0.000000661 -0.000003041 -0.000001795 44 1 -0.000000399 0.000000982 0.000005020 45 1 0.000000454 -0.000002050 -0.000001746 46 1 -0.000000264 0.000001478 -0.000000619 47 1 0.000000254 -0.000000997 -0.000001480 48 1 -0.000000465 0.000002545 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005020 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.64490607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 0.00001 0.00001 -2.80511 D6 -0.72511 0.00000 0.00000 0.00001 0.00001 -0.72510 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39699 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09640 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3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00001 -0.00001 -0.91715 D31 1.24912 -0.00000 0.00000 -0.00001 -0.00001 1.24911 D32 -2.98517 -0.00000 0.00000 -0.00001 -0.00001 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D34 -0.82147 -0.00000 0.00000 -0.00001 -0.00001 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00001 -0.00001 1.22742 D36 1.17939 -0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93754 -0.00000 0.00000 -0.00001 -0.00001 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00001 -0.00001 -0.88865 D39 1.16920 -0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 -0.00000 0.00000 -0.00001 -0.00001 2.16579 D54 1.12586 -0.00000 0.00000 -0.00001 -0.00001 1.12585 D55 -0.97615 -0.00000 0.00000 -0.00001 -0.00001 -0.97616 D56 -3.06591 -0.00000 0.00000 -0.00001 -0.00001 -3.06592 D57 -1.06801 0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02341 0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00003 -0.00003 1.92638 D64 -1.24222 -0.00000 0.00000 -0.00003 -0.00003 -1.24225 D65 -2.17897 -0.00000 0.00000 -0.00003 -0.00003 -2.17901 D66 0.93558 -0.00000 0.00000 -0.00003 -0.00003 0.93555 D67 -0.11184 -0.00000 0.00000 -0.00003 -0.00003 -0.11187 D68 3.00272 -0.00000 0.00000 -0.00003 -0.00003 3.00269 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04980 -0.00000 0.00000 -0.00008 -0.00008 -3.04987 D90 0.09234 -0.00000 0.00000 -0.00008 -0.00008 0.09227 D91 0.09603 -0.00000 0.00000 -0.00008 -0.00008 0.09595 D92 -3.04501 -0.00000 0.00000 -0.00008 -0.00008 -3.04510 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.790669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706877 2.571208 2 9 0 -3.564572 -1.105339 1.741160 3 9 0 -7.000126 -1.093527 -1.430112 4 8 0 -0.861768 0.275513 -1.258411 5 7 0 -2.122326 2.034144 0.721390 6 7 0 1.547180 -1.025367 0.236486 7 7 0 -1.818844 2.733239 -0.392139 8 7 0 -3.501201 3.733153 0.724279 9 7 0 8.640358 0.951351 -1.672357 10 6 0 -1.551568 -0.213990 -0.138208 11 6 0 -0.886390 -1.566794 0.263278 12 6 0 -1.423473 0.801867 1.019811 13 6 0 -3.028291 -0.454893 -0.473744 14 6 0 -0.802930 -2.518165 -0.931509 15 6 0 0.476652 -1.387748 0.874397 16 6 0 -3.962204 -0.885186 0.468897 17 6 0 -3.505766 -0.253393 -1.770220 18 6 0 2.647606 -0.971220 1.061107 19 6 0 -5.297946 -1.106819 0.179750 20 6 0 -4.837856 -0.462811 -2.111795 21 6 0 -3.127396 2.640781 1.370111 22 6 0 2.399826 -1.308827 2.368516 23 6 0 -5.713298 -0.886415 -1.124704 24 6 0 3.942201 -0.567592 0.494654 25 6 0 -2.675538 3.740235 -0.346770 26 6 0 5.121647 -0.596089 1.253099 27 6 0 4.007566 -0.140694 -0.839301 28 6 0 6.330160 -0.206223 0.701563 29 6 0 5.211369 0.250815 -1.402156 30 6 0 6.381984 0.221107 -0.632912 31 6 0 7.627041 0.623644 -1.206361 32 1 0 -1.531031 -2.011385 1.027982 33 1 0 -0.364685 1.030358 1.166996 34 1 0 -1.837382 0.404569 1.946612 35 1 0 -0.144504 -2.104923 -1.696938 36 1 0 -1.792985 -2.678355 -1.366040 37 1 0 -0.405613 -3.485361 -0.613027 38 1 0 -1.054407 1.230754 -1.320724 39 1 0 -2.797400 0.069889 -2.524657 40 1 0 -5.986398 -1.439317 0.947382 41 1 0 -5.196547 -0.303422 -3.122346 42 1 0 -3.542035 2.262128 2.294086 43 1 0 3.082640 -1.341095 3.205492 44 1 0 -2.695556 4.502755 -1.113311 45 1 0 5.102656 -0.931886 2.284660 46 1 0 3.095863 -0.120039 -1.425726 47 1 0 7.237110 -0.232873 1.296036 48 1 0 5.251820 0.581140 -2.434712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432689 0.000000 3 F 8.741827 4.675483 0.000000 4 O 4.602941 4.267239 6.291517 0.000000 5 N 5.065134 3.602272 6.180957 2.932815 0.000000 6 N 2.560106 5.329207 8.708538 3.119301 4.802188 7 N 5.923219 4.725803 6.524355 2.776119 1.349363 8 N 7.145656 4.944600 6.338825 4.780474 2.188135 9 N 9.346873 12.839097 15.775454 9.535120 11.078711 10 C 3.854537 2.894601 5.668279 1.403671 2.473617 11 C 2.831475 3.093498 6.361550 2.389611 3.834600 12 C 3.662749 2.956702 6.379162 2.404757 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905929 14 C 3.915669 4.094618 6.378357 2.813355 5.019602 15 C 1.747746 4.142768 7.829403 3.017727 4.299703 16 C 5.223074 1.351011 3.588678 3.734102 3.459970 17 C 6.249381 3.613732 3.609994 2.744524 3.654429 18 C 2.535797 6.250729 9.964932 4.387507 5.647997 19 C 6.529324 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353276 4.133117 4.651433 21 C 5.946689 3.789751 6.065010 4.199606 1.341273 22 C 1.711199 6.000752 10.140761 5.128619 5.859892 23 C 7.488707 3.588611 1.338692 4.990521 4.983254 24 C 3.976587 7.628538 11.122763 5.182874 6.602948 25 C 7.064413 5.350647 6.575784 4.015613 2.087524 26 C 4.701110 8.714812 12.425154 6.547415 7.725023 27 C 4.970871 8.057704 11.064639 4.905028 6.688890 28 C 6.075240 9.989740 13.528780 7.469766 8.744378 29 C 6.288262 9.420018 12.285303 6.074889 7.840459 30 C 6.762083 10.311627 13.470140 7.270912 8.800257 31 C 8.186768 11.701687 14.729317 8.496105 10.037724 32 H 2.769125 2.337698 6.065945 3.302334 4.099992 33 H 3.271428 3.889749 7.435384 2.588336 2.072547 34 H 3.395923 2.303306 6.348267 3.352708 2.058611 35 H 4.378584 4.951419 6.934960 2.524529 5.185746 36 H 4.785611 3.907376 5.443354 3.099046 5.164638 37 H 3.825321 4.602795 7.062302 3.843016 5.932344 38 H 5.198589 4.597107 6.384813 0.976462 2.440516 39 H 6.457111 4.490758 4.496051 2.322139 3.853679 40 H 6.932527 2.570382 2.607623 5.836780 5.200679 41 H 8.350051 5.192312 2.596309 4.753917 5.448795 42 H 5.850967 3.412634 6.090030 4.873469 2.130944 43 H 2.446806 6.810674 11.100103 6.172375 6.682415 44 H 7.999562 6.352473 7.067394 4.610142 3.128700 45 H 4.432396 8.685985 12.661082 7.041699 7.965018 46 H 4.899613 7.440523 10.142815 3.980867 6.039876 47 H 6.775534 10.845998 14.521415 8.507378 9.647208 48 H 7.111894 9.900044 12.406607 6.233221 8.151700 6 7 8 9 10 6 N 0.000000 7 N 5.084526 0.000000 8 N 6.954682 2.253118 0.000000 9 N 7.606857 10.686861 12.684627 0.000000 10 C 3.225053 2.970198 4.486077 10.372415 0.000000 11 C 2.493216 4.448520 5.927832 10.042244 1.560042 12 C 3.574515 2.424895 3.605098 10.418772 1.545763 13 C 4.665276 3.410807 4.381624 11.814041 1.533404 14 C 3.019218 5.375895 7.007230 10.087720 2.549315 15 C 1.297799 4.884255 6.486099 8.865858 2.552793 16 C 5.516066 4.292828 4.648311 12.914427 2.574927 17 C 5.491363 3.696590 4.702668 12.206118 2.546351 18 C 1.376179 5.981983 7.749349 6.861573 4.432247 19 C 6.845846 5.213180 5.191351 14.210654 3.864400 20 C 6.826388 4.720845 5.237945 13.559322 3.841438 21 C 6.047926 2.196903 1.322916 12.271546 3.592768 22 C 2.313635 6.461941 7.933927 7.770541 4.805814 23 C 7.388281 5.367059 5.445413 14.481186 4.329587 24 C 2.452006 6.698621 8.599614 5.392199 5.541394 25 C 6.393942 1.322884 1.352374 11.729644 4.116151 26 C 3.740935 7.871573 9.663100 4.830548 6.827411 27 C 2.827271 6.512028 8.592617 4.832112 5.603649 28 C 4.874853 8.731717 10.591263 3.508916 7.926343 29 C 4.211896 7.523727 9.620670 3.510231 6.895718 30 C 5.068025 8.580347 10.576095 2.591131 7.960860 31 C 6.462643 9.712781 11.714700 1.162478 9.278440 32 H 3.327774 4.960951 6.080585 10.932831 2.142673 33 H 2.957547 2.728604 4.163992 9.442403 2.158854 34 H 4.052716 3.300425 3.916869 11.098601 2.193350 35 H 2.786640 5.283344 7.156314 9.301356 2.825791 36 H 4.056743 5.498591 6.956642 11.050939 2.763865 37 H 3.253712 6.380987 7.967308 10.130952 3.498647 38 H 3.779317 1.924602 4.053497 9.705162 1.932046 39 H 5.262971 3.549456 4.946758 11.503291 2.706995 40 H 7.578360 6.047565 5.742858 15.050593 4.727330 41 H 7.568408 5.299455 5.827921 13.969140 4.711576 42 H 6.398550 3.226009 2.151714 12.878723 4.001147 43 H 3.357428 7.318996 8.674755 7.741896 5.824653 44 H 7.098091 2.102356 2.148974 11.892349 4.950477 45 H 4.104286 8.276808 9.910789 5.632042 7.117890 46 H 2.445605 5.776145 7.936679 5.652445 4.823396 47 H 5.841746 9.677709 11.461570 3.490394 8.904957 48 H 4.841540 7.667980 9.824957 3.492912 7.224420 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069018 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822142 4.485582 17 C 3.566688 3.637828 1.396221 3.624631 4.913289 18 C 3.671562 4.440633 5.902386 4.274313 2.218422 19 C 4.436257 4.400037 2.450183 4.840657 5.823009 20 C 4.740658 4.802539 2.440860 4.679550 6.165780 21 C 4.893963 2.531337 3.604556 6.108627 5.428070 22 C 3.911239 4.570738 6.186444 4.755029 2.436640 23 C 5.068378 5.084471 2.796288 5.177996 6.524050 24 C 4.936317 5.562523 7.038341 5.324936 3.581464 25 C 5.633628 3.474077 4.211847 6.558670 6.141967 26 C 6.165917 6.696813 8.332071 6.600569 4.727168 27 C 5.215386 5.817293 7.052350 5.366726 4.118162 28 C 7.356755 7.825366 9.435242 7.674176 5.974063 29 C 6.577237 7.084540 8.321777 6.637813 5.503192 30 C 7.538502 7.999620 9.435867 7.695178 6.303438 31 C 8.912709 9.321985 10.734807 9.000607 7.713839 32 H 1.094529 2.815320 2.630520 2.150944 2.107915 33 H 2.798943 1.093116 3.463061 4.145817 2.576956 34 H 2.761208 1.090013 2.831089 4.230372 3.117178 35 H 2.163892 4.179224 3.540484 1.090952 2.740792 36 H 2.170751 4.235655 2.695544 1.093017 3.440418 37 H 2.163321 4.699205 4.010184 1.093050 2.718603 38 H 3.219250 2.407957 2.730385 3.777450 3.744229 39 H 3.755432 3.871268 2.129542 3.635114 4.939402 40 H 5.147265 5.084137 3.426236 5.618050 6.463668 41 H 5.624590 5.710974 3.426277 5.385975 7.023881 42 H 5.083038 2.871314 3.912419 6.384227 5.611324 43 H 4.945782 5.447434 7.187879 5.796372 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979392 45 H 6.352776 6.869942 8.599338 6.909122 4.857630 46 H 4.561160 5.220628 6.206743 4.603895 3.709166 47 H 8.296818 8.726550 10.419206 8.650246 6.871339 48 H 7.040624 7.519440 8.571988 6.966011 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636844 6.811436 0.000000 19 C 1.384533 2.782557 7.995434 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733836 4.287317 6.818554 4.491408 4.968060 22 C 6.653078 7.288284 1.372840 8.005448 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910825 7.791057 1.469612 9.261222 9.159364 25 C 4.869840 4.320249 7.246777 5.536079 5.045445 26 C 9.122221 9.148232 2.509674 10.487175 10.513419 27 C 8.110665 7.571623 2.480084 9.410867 8.942287 28 C 10.317359 10.141862 3.778320 11.674597 11.519783 29 C 9.431108 8.739459 3.759510 10.714070 10.099494 30 C 10.461362 9.964246 4.270471 11.783232 11.337533 31 C 11.806510 11.181526 5.699103 13.113775 12.544874 32 H 2.737061 3.849681 4.306280 3.965777 4.815742 33 H 4.135069 4.487944 3.618208 5.466191 5.743629 34 H 2.891709 4.126895 4.774100 4.169124 5.121119 35 H 4.555594 3.838178 4.085092 5.574597 4.989608 36 H 3.359756 2.996234 5.340805 4.140524 3.838753 37 H 4.536608 4.625544 4.294854 5.497352 5.570179 38 H 4.016869 2.900673 4.922063 5.071814 4.220005 39 H 3.351165 1.084190 6.602249 3.866676 2.148880 40 H 2.152527 3.865917 8.647432 1.083412 3.410466 41 H 3.841755 2.165523 8.915041 3.399936 1.084103 42 H 3.662437 4.779931 7.091292 4.347809 5.340059 43 H 7.571436 8.327538 2.219110 8.913149 9.580145 44 H 5.756534 4.869180 7.952476 6.317575 5.499387 45 H 9.245046 9.539776 2.743338 10.612906 10.879459 46 H 7.347882 6.611956 2.666417 8.602750 7.970701 47 H 11.248747 11.171916 4.654449 12.614971 12.548744 48 H 9.771351 8.822318 4.627364 10.999189 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035087 8.843291 0.000000 24 C 7.812764 2.537657 9.795541 0.000000 25 C 2.088219 7.656704 5.589191 7.941022 0.000000 26 C 8.862152 3.026625 11.096589 1.402549 9.064181 27 C 7.970307 3.773520 9.753603 1.402124 7.743906 28 C 9.899382 4.409308 12.200115 2.423995 9.888181 29 C 9.106724 4.955323 10.987203 2.424555 8.688682 30 C 10.014751 5.216018 12.155835 2.801070 9.721360 31 C 11.241218 6.621025 13.425782 4.229722 10.797925 32 H 4.930322 4.212156 4.836421 5.685529 6.023368 33 H 3.204261 3.815489 6.126465 4.642710 3.869749 34 H 2.645209 4.589952 5.111003 6.037951 4.133857 35 H 6.389533 4.861615 5.729195 4.885450 6.511140 36 H 6.128653 5.779462 4.317192 6.388259 6.558667 37 H 6.990748 4.636527 5.931935 5.351991 7.578435 38 H 3.677778 5.656119 5.121143 5.612106 3.142315 39 H 4.678418 7.270155 3.372959 7.412478 4.269599 40 H 4.999979 8.506786 2.161903 9.977071 6.282068 41 H 5.756031 9.426838 2.144175 9.832049 5.514569 42 H 1.081218 6.932746 5.129896 8.201161 3.147973 43 H 7.601875 1.080651 9.814574 2.947167 8.461388 44 H 3.133819 8.477058 6.176573 8.506103 1.081399 45 H 9.018542 2.730276 11.340666 2.164136 9.447404 46 H 7.359877 4.036577 8.847557 2.145799 7.026730 47 H 10.755759 5.070227 13.190912 3.407444 10.804859 48 H 9.430273 5.897189 11.140182 3.408207 8.785350 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805283 6.136961 8.072390 7.515523 8.387991 33 H 5.722988 4.951078 6.823981 6.188749 7.029374 34 H 7.064727 6.497849 8.284441 7.805305 8.616587 35 H 6.221869 4.672625 7.160946 5.858479 7.009823 36 H 7.681658 6.353233 8.739102 7.592254 8.704853 37 H 6.510063 5.542034 7.606019 6.792071 7.733677 38 H 6.935817 5.266518 7.790146 6.342465 7.536072 39 H 8.799220 7.013725 9.684889 8.089075 9.373508 40 H 11.144199 10.235135 12.380572 11.565763 12.578999 41 H 11.211392 9.484433 12.144822 10.563662 11.854737 42 H 9.182181 8.519867 10.299957 9.712346 10.546053 43 H 2.919662 4.319352 4.254878 5.319407 5.297121 44 H 9.628436 8.158955 10.340783 8.982311 10.048136 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346612 3.260658 0.000000 34 H 9.978203 2.602800 1.779958 0.000000 35 H 8.251222 3.058822 4.252127 4.736966 0.000000 36 H 9.983266 2.498962 4.712841 4.525490 1.776459 37 H 9.042096 2.476304 4.854058 4.871680 1.774444 38 H 8.703402 4.031756 2.589329 3.459931 3.477959 39 H 10.522049 4.307741 4.524257 4.585400 3.528849 40 H 13.936289 4.492667 6.144199 4.648948 6.446952 41 H 12.999033 5.794684 6.597296 6.122057 5.549804 42 H 11.818884 4.889792 3.589309 2.545016 6.822215 43 H 6.631458 5.145561 4.654386 5.370171 5.918760 44 H 11.027792 6.955234 4.763433 5.186012 7.107031 45 H 4.580329 6.837424 5.915353 7.075628 6.690428 46 H 4.597039 5.568305 4.474485 5.998732 3.809632 47 H 2.673510 8.950712 7.707120 9.120087 8.182340 48 H 2.674384 8.044780 6.687243 8.335704 6.072854 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978529 4.812849 0.000000 39 H 3.147076 4.691990 2.415593 0.000000 40 H 4.946904 6.145432 6.049639 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298467 42 H 6.392501 7.163943 4.507646 5.346089 4.635647 43 H 6.816076 5.598828 6.649526 8.330687 9.346452 44 H 7.242020 8.324910 3.666385 4.653232 7.098191 45 H 7.995476 6.727396 7.455550 9.302901 11.180918 46 H 5.518095 4.924043 4.365823 5.997855 9.479431 47 H 9.726749 8.522582 8.816965 10.741542 13.283005 48 H 7.835537 7.201493 6.436727 8.065941 11.908751 41 42 43 44 45 41 H 0.000000 42 H 6.217491 0.000000 43 H 10.472022 7.596064 0.000000 44 H 5.778453 4.165007 9.283868 0.000000 45 H 11.649217 9.215883 2.257399 10.094238 0.000000 46 H 8.466180 7.973293 4.789503 7.416763 4.295727 47 H 13.195563 11.109054 4.704657 11.264501 2.453953 48 H 10.508266 10.125173 6.341311 8.960243 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625711 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468004773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000482 -0.000002483 -0.000001835 2 9 0.000000471 -0.000001826 -0.000000401 3 9 -0.000000006 0.000001139 0.000000427 4 8 -0.000000082 0.000001066 0.000000415 5 7 -0.000000252 -0.000000909 0.000002328 6 7 0.000000374 -0.000000019 -0.000001507 7 7 0.000000544 0.000000371 0.000002953 8 7 0.000000047 -0.000000782 0.000004807 9 7 -0.000000075 0.000002055 -0.000000685 10 6 0.000000113 0.000000139 -0.000000002 11 6 -0.000000047 -0.000000356 -0.000001156 12 6 0.000000153 -0.000000988 0.000001296 13 6 -0.000000155 0.000000337 0.000000128 14 6 -0.000000021 0.000000698 -0.000002380 15 6 0.000000065 -0.000000966 -0.000001016 16 6 -0.000000255 -0.000000751 -0.000000041 17 6 -0.000000317 0.000001542 0.000000546 18 6 -0.000000118 -0.000001050 -0.000001452 19 6 0.000000574 -0.000000358 0.000000331 20 6 -0.000000437 0.000001844 0.000000635 21 6 0.000000065 -0.000001247 0.000003340 22 6 0.000000647 -0.000002249 -0.000001449 23 6 -0.000000508 0.000000883 -0.000000105 24 6 0.000000258 -0.000000268 -0.000001132 25 6 -0.000000691 -0.000000176 0.000004360 26 6 0.000000356 -0.000001140 -0.000001269 27 6 -0.000000187 0.000001031 -0.000001072 28 6 0.000000289 -0.000000476 -0.000001145 29 6 -0.000000253 0.000001585 -0.000000668 30 6 0.000000044 0.000000933 -0.000001030 31 6 -0.000000834 0.000001227 -0.000000505 32 1 0.000000213 -0.000000970 -0.000001627 33 1 0.000000160 -0.000001210 0.000001193 34 1 0.000000334 -0.000002006 0.000000742 35 1 -0.000000233 0.000001667 -0.000001924 36 1 -0.000000099 0.000001308 -0.000002155 37 1 -0.000000047 0.000000615 -0.000003183 38 1 -0.000000352 0.000001332 0.000001438 39 1 -0.000000436 0.000002322 0.000000725 40 1 0.000000139 -0.000001180 -0.000000279 41 1 -0.000000617 0.000002834 0.000000714 42 1 0.000000389 -0.000002353 0.000002815 43 1 0.000000649 -0.000003060 -0.000001839 44 1 -0.000000284 0.000000900 0.000004957 45 1 0.000000444 -0.000002050 -0.000001903 46 1 -0.000000247 0.000001486 -0.000000540 47 1 0.000000239 -0.000001011 -0.000001533 48 1 -0.000000496 0.000002569 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000093 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 9.55D-12 DEPred=-2.79D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.57859262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49315 0.50685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.606205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706906 2.571204 2 9 0 -3.564566 -1.105318 1.741169 3 9 0 -7.000136 -1.093522 -1.430086 4 8 0 -0.861769 0.275490 -1.258429 5 7 0 -2.122306 2.034146 0.721367 6 7 0 1.547174 -1.025370 0.236488 7 7 0 -1.818830 2.733227 -0.392172 8 7 0 -3.501162 3.733170 0.724259 9 7 0 8.640342 0.951406 -1.672333 10 6 0 -1.551566 -0.213999 -0.138218 11 6 0 -0.886395 -1.566803 0.263279 12 6 0 -1.423459 0.801867 1.019793 13 6 0 -3.028292 -0.454898 -0.473745 14 6 0 -0.802939 -2.518184 -0.931500 15 6 0 0.476648 -1.387760 0.874397 16 6 0 -3.962203 -0.885176 0.468906 17 6 0 -3.505772 -0.253410 -1.770220 18 6 0 2.647601 -0.971231 1.061108 19 6 0 -5.297947 -1.106805 0.179768 20 6 0 -4.837866 -0.462825 -2.111786 21 6 0 -3.127360 2.640800 1.370097 22 6 0 2.399824 -1.308853 2.368514 23 6 0 -5.713305 -0.886414 -1.124687 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675514 3.740231 -0.346802 26 6 0 5.121648 -0.596133 1.253090 27 6 0 4.007549 -0.140637 -0.839279 28 6 0 6.330159 -0.206253 0.701559 29 6 0 5.211350 0.250886 -1.402129 30 6 0 6.381972 0.221135 -0.632898 31 6 0 7.627027 0.623686 -1.206341 32 1 0 -1.531040 -2.011384 1.027985 33 1 0 -0.364670 1.030351 1.166971 34 1 0 -1.837367 0.404577 1.946598 35 1 0 -0.144504 -2.104954 -1.696929 36 1 0 -1.792993 -2.678367 -1.366036 37 1 0 -0.405634 -3.485382 -0.613009 38 1 0 -1.054406 1.230731 -1.320751 39 1 0 -2.797408 0.069860 -2.524664 40 1 0 -5.986398 -1.439291 0.947407 41 1 0 -5.196560 -0.303446 -3.122338 42 1 0 -3.541990 2.262161 2.294080 43 1 0 3.082639 -1.341127 3.205489 44 1 0 -2.695534 4.502744 -1.113350 45 1 0 5.102664 -0.931979 2.284635 46 1 0 3.095840 -0.119949 -1.425693 47 1 0 7.237115 -0.232938 1.296020 48 1 0 5.251793 0.581256 -2.434671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065152 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119298 4.802168 7 N 5.923240 4.725797 6.524354 2.776119 1.349363 8 N 7.145672 4.944602 6.338846 4.780481 2.188135 9 N 9.346871 12.839076 15.775454 9.535109 11.078660 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662766 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017732 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964929 4.387510 5.647984 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946703 3.789755 6.065029 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128630 5.859897 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628523 11.122761 5.182872 6.602923 25 C 7.064433 5.350643 6.575791 4.015615 2.087523 26 C 4.701110 8.714803 12.425155 6.547422 7.725022 27 C 4.970870 8.057682 11.064636 4.905009 6.688827 28 C 6.075239 9.989728 13.528780 7.469769 8.744366 29 C 6.288261 9.419995 12.285300 6.074869 7.840392 30 C 6.762082 10.311608 13.470138 7.270903 8.800215 31 C 8.186766 11.701667 14.729316 8.496094 10.037676 32 H 2.769124 2.337694 6.065937 3.302334 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395936 2.303301 6.348265 3.352709 2.058610 35 H 4.378572 4.951425 6.934975 2.524533 5.185750 36 H 4.785604 3.907387 5.443360 3.099037 5.164637 37 H 3.825304 4.602793 7.062299 3.843017 5.932344 38 H 5.198609 4.597106 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850976 3.412643 6.090057 4.873476 2.130944 43 H 2.446807 6.810666 11.100099 6.172388 6.682423 44 H 7.999582 6.352468 7.067398 4.610143 3.128699 45 H 4.432396 8.685981 12.661082 7.041715 7.965042 46 H 4.899611 7.440495 10.142809 3.980831 6.039787 47 H 6.775535 10.845990 14.521417 8.507387 9.647209 48 H 7.111893 9.900017 12.406604 6.233191 8.151612 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686813 12.684557 0.000000 10 C 3.225045 2.970196 4.486082 10.372399 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574496 2.424895 3.605097 10.418733 1.545763 13 C 4.665272 3.410805 4.381635 11.814031 1.533405 14 C 3.019225 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516059 4.292825 4.648320 12.914414 2.574927 17 C 5.491362 3.696592 4.702687 12.206115 2.546351 18 C 1.376179 5.981976 7.749331 6.861573 4.432244 19 C 6.845840 5.213177 5.191364 14.210644 3.864400 20 C 6.826388 4.720847 5.237967 13.559323 3.841438 21 C 6.047903 2.196903 1.322916 12.271481 3.592773 22 C 2.313636 6.461953 7.933927 7.770539 4.805819 23 C 7.388279 5.367058 5.445432 14.481184 4.329588 24 C 2.452006 6.698602 8.599582 5.392198 5.541386 25 C 6.393925 1.322884 1.352374 11.729586 4.116152 26 C 3.740934 7.871580 9.663094 4.830547 6.827412 27 C 2.827273 6.511965 8.592541 4.832112 5.603627 28 C 4.874852 8.731713 10.591243 3.508915 7.926340 29 C 4.211897 7.523660 9.620587 3.510231 6.895696 30 C 5.068025 8.580310 10.576039 2.591131 7.960846 31 C 6.462643 9.712737 11.714636 1.162478 9.278425 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957521 2.728607 4.163989 9.442358 2.158854 34 H 4.052696 3.300425 3.916868 11.098562 2.193349 35 H 2.786643 5.283347 7.156326 9.301369 2.825794 36 H 4.056747 5.498584 6.956650 11.050952 2.763862 37 H 3.253730 6.380986 7.967312 10.130988 3.498647 38 H 3.779312 1.924603 4.053503 9.705141 1.932045 39 H 5.262972 3.549459 4.946778 11.503291 2.706995 40 H 7.578354 6.047562 5.742870 15.050581 4.727331 41 H 7.568410 5.299458 5.827946 13.969146 4.711577 42 H 6.398526 3.226009 2.151714 12.878654 4.001154 43 H 3.357428 7.319011 8.674758 7.741893 5.824659 44 H 7.098075 2.102355 2.148974 11.892289 4.950476 45 H 4.104283 8.276842 9.910813 5.632042 7.117900 46 H 2.445608 5.776050 7.936577 5.652445 4.823362 47 H 5.841745 9.677720 11.461567 3.490392 8.904960 48 H 4.841542 7.667887 9.824847 3.492912 7.224390 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604568 6.108633 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436641 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562501 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696810 8.332073 6.600564 4.727167 27 C 5.215388 5.817242 7.052336 5.366753 4.118163 28 C 7.356754 7.825354 9.435241 7.674177 5.974062 29 C 6.577239 7.084488 8.321763 6.637839 5.503193 30 C 7.538502 7.999587 9.435858 7.695191 6.303438 31 C 8.912709 9.321948 10.734797 9.000623 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611316 43 H 4.945783 5.447441 7.187882 5.796366 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352772 6.869959 8.599344 6.909104 4.857627 46 H 4.561163 5.220556 6.206721 4.603937 3.709168 47 H 8.296816 8.726549 10.419209 8.650240 6.871338 48 H 7.040628 7.519373 8.571969 6.966048 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287334 6.818535 4.491422 4.968080 22 C 6.653075 7.288288 1.372841 8.005443 8.554122 23 C 2.367678 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791058 1.469612 9.261215 9.159365 25 C 4.869840 4.320257 7.246767 5.536081 5.045455 26 C 9.122217 9.148237 2.509675 10.487172 10.513424 27 C 8.110650 7.571616 2.480084 9.410855 8.942284 28 C 10.317353 10.141866 3.778320 11.674592 11.519788 29 C 9.431092 8.739452 3.759510 10.714058 10.099492 30 C 10.461350 9.964245 4.270470 11.783223 11.337533 31 C 11.806497 11.181524 5.699103 13.113765 12.544875 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891706 4.126895 4.774084 4.169122 5.121119 35 H 4.555604 3.838191 4.085089 5.574609 4.989623 36 H 3.359765 2.996230 5.340806 4.140534 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779952 7.091267 4.347831 5.340084 43 H 7.571432 8.327543 2.219110 8.913143 9.580148 44 H 5.756533 4.869186 7.952469 6.317574 5.499394 45 H 9.245047 9.539784 2.743337 10.612905 10.879465 46 H 7.347860 6.611943 2.666417 8.602735 7.970694 47 H 11.248745 11.171923 4.654449 12.614969 12.548751 48 H 9.771331 8.822307 4.627364 10.999175 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812731 2.537657 9.795539 0.000000 25 C 2.088218 7.656712 5.589197 7.940998 0.000000 26 C 8.862142 3.026626 11.096589 1.402550 9.064185 27 C 7.970236 3.773518 9.753597 1.402124 7.743836 28 C 9.899359 4.409308 12.200115 2.423994 9.888172 29 C 9.106646 4.955321 10.987198 2.424555 8.688606 30 C 10.014697 5.216017 12.155832 2.801069 9.721314 31 C 11.241157 6.621023 13.425778 4.229721 10.797871 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642682 3.869750 34 H 2.645209 4.589950 5.111002 6.037927 4.133856 35 H 6.389543 4.861606 5.729210 4.885452 6.511148 36 H 6.128662 5.779459 4.317197 6.388264 6.558665 37 H 6.990751 4.636523 5.931932 5.352012 7.578437 38 H 3.677784 5.656135 5.121141 5.612102 3.142318 39 H 4.678436 7.270162 3.372959 7.412482 4.269610 40 H 4.999991 8.506779 2.161903 9.977063 6.282069 41 H 5.756053 9.426842 2.144175 9.832053 5.514581 42 H 1.081217 6.932736 5.129922 8.201123 3.147972 43 H 7.601875 1.080651 9.814572 2.947166 8.461400 44 H 3.133818 8.477069 6.176576 8.506082 1.081399 45 H 9.018560 2.730278 11.340668 2.164136 9.447437 46 H 7.359782 4.036575 8.847548 2.145799 7.026629 47 H 10.755752 5.070228 13.190914 3.407444 10.804867 48 H 9.430174 5.897187 11.140174 3.408207 8.785244 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072391 7.515527 8.387993 33 H 5.722985 4.951015 6.823967 6.188686 7.029334 34 H 7.064720 6.497801 8.284426 7.805255 8.616553 35 H 6.221858 4.672650 7.160941 5.858504 7.009832 36 H 7.681652 6.353254 8.739101 7.592276 8.704864 37 H 6.510063 5.542084 7.606028 6.792121 7.733708 38 H 6.935830 5.266484 7.790151 6.342430 7.536056 39 H 8.799229 7.013720 9.684897 8.089070 9.373509 40 H 11.144194 10.235123 12.380565 11.565751 12.578989 41 H 11.211399 9.484435 12.144830 10.563664 11.854742 42 H 9.182164 8.519795 10.299927 9.712268 10.545994 43 H 2.919663 4.319349 4.254878 5.319403 5.297118 44 H 9.628444 8.158886 10.340777 8.982233 10.048091 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346568 3.260657 0.000000 34 H 9.978166 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252122 4.736964 0.000000 36 H 9.983277 2.498964 4.712836 4.525490 1.776459 37 H 9.042130 2.476301 4.854055 4.871676 1.774444 38 H 8.703383 4.031756 2.589334 3.459933 3.477963 39 H 10.522050 4.307735 4.524260 4.585401 3.528861 40 H 13.936278 4.492661 6.144198 4.648945 6.446964 41 H 12.999039 5.794677 6.597299 6.122058 5.549819 42 H 11.818819 4.889796 3.589302 2.545015 6.822225 43 H 6.631454 5.145561 4.654396 5.370172 5.918749 44 H 11.027738 6.955230 4.763434 5.186011 7.107038 45 H 4.580329 6.837420 5.915374 7.075640 6.690404 46 H 4.597039 5.568310 4.474396 5.998667 3.809678 47 H 2.673509 8.950712 7.707119 9.120082 8.182328 48 H 2.674384 8.044786 6.687164 8.335642 6.072891 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392515 7.163947 4.507652 5.346109 4.635667 43 H 6.816072 5.598821 6.649545 8.330696 9.346444 44 H 7.242016 8.324911 3.666386 4.653241 7.098190 45 H 7.995458 6.727373 7.455578 9.302912 11.180915 46 H 5.518129 4.924115 4.365763 5.997844 9.479415 47 H 9.726742 8.522581 8.816980 10.741553 13.283001 48 H 7.835568 7.201560 6.436674 8.065932 11.908736 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472026 7.596055 0.000000 44 H 5.778463 4.165007 9.283883 0.000000 45 H 11.649225 9.215892 2.257404 10.094276 0.000000 46 H 8.466178 7.973201 4.789498 7.416661 4.295727 47 H 13.195573 11.109038 4.704659 11.264513 2.453955 48 H 10.508267 10.125074 6.341307 8.960131 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472137193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2399 717. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000002553 -0.000001562 2 9 0.000000377 -0.000001874 -0.000000273 3 9 -0.000000212 0.000001117 0.000000318 4 8 -0.000000197 0.000001098 0.000000494 5 7 -0.000000139 -0.000000891 0.000002804 6 7 0.000000425 -0.000000130 -0.000001149 7 7 0.000000013 0.000000289 0.000002908 8 7 0.000000101 -0.000001102 0.000004443 9 7 -0.000000337 0.000001943 -0.000000601 10 6 -0.000000067 0.000000032 0.000000181 11 6 -0.000000039 -0.000000292 -0.000001383 12 6 0.000000193 -0.000001102 0.000001086 13 6 -0.000000071 0.000000319 0.000000253 14 6 -0.000000072 0.000000843 -0.000002260 15 6 0.000000324 -0.000000849 -0.000001350 16 6 -0.000000045 -0.000000630 -0.000000193 17 6 -0.000000262 0.000001587 0.000000552 18 6 0.000000023 -0.000000986 -0.000001549 19 6 0.000000180 -0.000000377 -0.000000016 20 6 -0.000000489 0.000001845 0.000000532 21 6 0.000000128 -0.000001347 0.000003153 22 6 0.000000582 -0.000002180 -0.000001737 23 6 -0.000000133 0.000000848 0.000000383 24 6 0.000000156 -0.000000365 -0.000001109 25 6 -0.000000408 0.000000444 0.000004329 26 6 0.000000100 -0.000001049 -0.000001515 27 6 -0.000000246 0.000000891 -0.000000671 28 6 0.000000076 -0.000000540 -0.000001043 29 6 -0.000000449 0.000001537 -0.000000765 30 6 -0.000000141 0.000000833 -0.000000866 31 6 -0.000000031 0.000001526 -0.000000833 32 1 0.000000276 -0.000001093 -0.000001569 33 1 0.000000228 -0.000001167 0.000001176 34 1 0.000000349 -0.000002001 0.000000818 35 1 -0.000000232 0.000001647 -0.000001938 36 1 -0.000000147 0.000001261 -0.000002191 37 1 0.000000018 0.000000564 -0.000003238 38 1 -0.000000311 0.000001301 0.000001502 39 1 -0.000000450 0.000002366 0.000000649 40 1 0.000000244 -0.000001174 -0.000000237 41 1 -0.000000573 0.000002852 0.000000731 42 1 0.000000385 -0.000002379 0.000002867 43 1 0.000000615 -0.000003042 -0.000001820 44 1 -0.000000349 0.000000946 0.000004989 45 1 0.000000478 -0.000002025 -0.000001814 46 1 -0.000000211 0.000001483 -0.000000612 47 1 0.000000300 -0.000000984 -0.000001490 48 1 -0.000000447 0.000002563 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000059 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.68D-11 DEPred=-2.61D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.39697578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49461 0.50539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.379010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706896 2.571203 2 9 0 -3.564566 -1.105326 1.741164 3 9 0 -7.000133 -1.093524 -1.430093 4 8 0 -0.861770 0.275501 -1.258425 5 7 0 -2.122313 2.034145 0.721377 6 7 0 1.547176 -1.025367 0.236485 7 7 0 -1.818838 2.733232 -0.392158 8 7 0 -3.501176 3.733164 0.724274 9 7 0 8.640351 0.951381 -1.672340 10 6 0 -1.551567 -0.213995 -0.138217 11 6 0 -0.886393 -1.566799 0.263275 12 6 0 -1.423464 0.801866 1.019798 13 6 0 -3.028292 -0.454895 -0.473745 14 6 0 -0.802935 -2.518176 -0.931507 15 6 0 0.476649 -1.387755 0.874394 16 6 0 -3.962203 -0.885180 0.468902 17 6 0 -3.505772 -0.253403 -1.770220 18 6 0 2.647602 -0.971226 1.061106 19 6 0 -5.297946 -1.106810 0.179762 20 6 0 -4.837864 -0.462819 -2.111789 21 6 0 -3.127371 2.640792 1.370107 22 6 0 2.399824 -1.308844 2.368513 23 6 0 -5.713304 -0.886415 -1.124692 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675526 3.740233 -0.346785 26 6 0 5.121646 -0.596107 1.253098 27 6 0 4.007559 -0.140668 -0.839290 28 6 0 6.330158 -0.206233 0.701565 29 6 0 5.211361 0.250848 -1.402142 30 6 0 6.381978 0.221122 -0.632902 31 6 0 7.627034 0.623667 -1.206347 32 1 0 -1.531037 -2.011384 1.027980 33 1 0 -0.364675 1.030353 1.166978 34 1 0 -1.837371 0.404572 1.946602 35 1 0 -0.144502 -2.104941 -1.696935 36 1 0 -1.792989 -2.678359 -1.366043 37 1 0 -0.405627 -3.485373 -0.613019 38 1 0 -1.054409 1.230742 -1.320744 39 1 0 -2.797408 0.069872 -2.524662 40 1 0 -5.986397 -1.439302 0.947399 41 1 0 -5.196559 -0.303437 -3.122340 42 1 0 -3.542002 2.262147 2.294088 43 1 0 3.082638 -1.341117 3.205488 44 1 0 -2.695547 4.502750 -1.113330 45 1 0 5.102657 -0.931924 2.284651 46 1 0 3.095853 -0.120000 -1.425712 47 1 0 7.237109 -0.232897 1.296034 48 1 0 5.251809 0.581193 -2.434691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065144 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708538 3.119301 4.802176 7 N 5.923232 4.725798 6.524354 2.776120 1.349364 8 N 7.145663 4.944600 6.338842 4.780480 2.188135 9 N 9.346872 12.839083 15.775458 9.535116 11.078682 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662759 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535797 6.250719 9.964930 4.387510 5.647988 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394559 4.108449 2.353275 4.133119 4.651438 21 C 5.946694 3.789753 6.065025 4.199611 1.341273 22 C 1.711199 6.000744 10.140757 5.128627 5.859893 23 C 7.488703 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628527 11.122763 5.182875 6.602932 25 C 7.064424 5.350642 6.575789 4.015616 2.087523 26 C 4.701110 8.714802 12.425154 6.547420 7.725017 27 C 4.970871 8.057691 11.064640 4.905021 6.688858 28 C 6.075239 9.989729 13.528781 7.469769 8.744367 29 C 6.288261 9.420004 12.285305 6.074881 7.840425 30 C 6.762083 10.311614 13.470141 7.270909 8.800232 31 C 8.186767 11.701673 14.729319 8.496101 10.037696 32 H 2.769124 2.337694 6.065938 3.302334 4.099990 33 H 3.271441 3.889745 7.435385 2.588337 2.072547 34 H 3.395928 2.303302 6.348266 3.352709 2.058610 35 H 4.378575 4.951424 6.934973 2.524533 5.185750 36 H 4.785607 3.907385 5.443359 3.099038 5.164637 37 H 3.825311 4.602792 7.062298 3.843018 5.932344 38 H 5.198603 4.597106 6.384811 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322140 3.853685 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850967 3.412640 6.090051 4.873475 2.130943 43 H 2.446806 6.810665 11.100099 6.172385 6.682419 44 H 7.999574 6.352468 7.067396 4.610144 3.128699 45 H 4.432395 8.685977 12.661081 7.041708 7.965022 46 H 4.899612 7.440508 10.142816 3.980853 6.039834 47 H 6.775534 10.845988 14.521416 8.507384 9.647202 48 H 7.111894 9.900029 12.406610 6.233209 8.151657 6 7 8 9 10 6 N 0.000000 7 N 5.084518 0.000000 8 N 6.954669 2.253119 0.000000 9 N 7.606857 10.686837 12.684587 0.000000 10 C 3.225049 2.970197 4.486081 10.372407 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574502 2.424895 3.605097 10.418748 1.545763 13 C 4.665274 3.410805 4.381633 11.814037 1.533404 14 C 3.019223 5.375895 7.007236 10.087730 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292825 4.648318 12.914420 2.574927 17 C 5.491364 3.696592 4.702684 12.206120 2.546351 18 C 1.376179 5.981980 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191361 14.210649 3.864400 20 C 6.826390 4.720847 5.237963 13.559327 3.841438 21 C 6.047911 2.196903 1.322915 12.271507 3.592772 22 C 2.313635 6.461949 7.933924 7.770539 4.805817 23 C 7.388280 5.367058 5.445428 14.481188 4.329588 24 C 2.452006 6.698612 8.599594 5.392199 5.541390 25 C 6.393932 1.322884 1.352374 11.729614 4.116152 26 C 3.740935 7.871574 9.663089 4.830547 6.827410 27 C 2.827272 6.511999 8.592578 4.832112 5.603638 28 C 4.874853 8.731713 10.591245 3.508915 7.926341 29 C 4.211896 7.523696 9.620627 3.510231 6.895707 30 C 5.068024 8.580328 10.576062 2.591131 7.960853 31 C 6.462643 9.712758 11.714663 1.162478 9.278432 32 H 3.327776 4.960948 6.080585 10.932833 2.142672 33 H 2.957530 2.728607 4.163990 9.442375 2.158854 34 H 4.052701 3.300425 3.916868 11.098576 2.193349 35 H 2.786641 5.283348 7.156325 9.301363 2.825794 36 H 4.056745 5.498586 6.956648 11.050946 2.763862 37 H 3.253725 6.380987 7.967311 10.130976 3.498647 38 H 3.779317 1.924604 4.053503 9.705155 1.932045 39 H 5.262974 3.549459 4.946775 11.503297 2.706995 40 H 7.578356 6.047562 5.742866 15.050586 4.727331 41 H 7.568412 5.299457 5.827942 13.969149 4.711577 42 H 6.398533 3.226009 2.151714 12.878679 4.001152 43 H 3.357428 7.319007 8.674754 7.741894 5.824657 44 H 7.098083 2.102355 2.148974 11.892320 4.950476 45 H 4.104285 8.276821 9.910790 5.632042 7.117893 46 H 2.445606 5.776102 7.936631 5.652445 4.823380 47 H 5.841745 9.677711 11.461558 3.490393 8.904957 48 H 4.841541 7.667937 9.824903 3.492912 7.224406 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440624 5.902385 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604565 6.108632 5.428065 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068376 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562508 7.038339 5.324941 3.581464 25 C 5.633628 3.474077 4.211848 6.558672 6.141966 26 C 6.165916 6.696806 8.332071 6.600568 4.727168 27 C 5.215387 5.817266 7.052344 5.366740 4.118162 28 C 7.356755 7.825355 9.435241 7.674178 5.974063 29 C 6.577238 7.084512 8.321771 6.637827 5.503193 30 C 7.538502 7.999599 9.435863 7.695186 6.303438 31 C 8.912709 9.321963 10.734803 9.000616 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761205 1.090013 2.831088 4.230370 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618055 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083039 2.871313 3.912431 6.384234 5.611316 43 H 4.945782 5.447437 7.187880 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352775 6.869944 8.599339 6.909116 4.857628 46 H 4.561161 5.220592 6.206734 4.603915 3.709167 47 H 8.296818 8.726544 10.419207 8.650246 6.871339 48 H 7.040626 7.519405 8.571981 6.966030 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733844 4.287331 6.818539 4.491419 4.968077 22 C 6.653074 7.288287 1.372840 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791060 1.469612 9.261217 9.159367 25 C 4.869839 4.320255 7.246772 5.536079 5.045453 26 C 9.122217 9.148236 2.509675 10.487171 10.513423 27 C 8.110658 7.571623 2.480084 9.410861 8.942290 28 C 10.317354 10.141866 3.778320 11.674593 11.519788 29 C 9.431100 8.739460 3.759510 10.714065 10.099498 30 C 10.461355 9.964249 4.270471 11.783227 11.337537 31 C 11.806503 11.181528 5.699103 13.113770 12.544879 32 H 2.737056 3.849675 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618196 5.466190 5.743631 34 H 2.891707 4.126895 4.774087 4.169122 5.121119 35 H 4.555603 3.838190 4.085088 5.574607 4.989621 36 H 3.359763 2.996231 5.340806 4.140532 3.838753 37 H 4.536606 4.625542 4.294862 5.497349 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662450 4.779948 7.091272 4.347826 5.340079 43 H 7.571431 8.327541 2.219110 8.913143 9.580146 44 H 5.756532 4.869184 7.952473 6.317573 5.499392 45 H 9.245043 9.539781 2.743337 10.612902 10.879462 46 H 7.347872 6.611954 2.666417 8.602744 7.970703 47 H 11.248743 11.171921 4.654449 12.614967 12.548749 48 H 9.771342 8.822318 4.627364 10.999184 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035102 8.843289 0.000000 24 C 7.812742 2.537657 9.795541 0.000000 25 C 2.088218 7.656709 5.589195 7.941009 0.000000 26 C 8.862138 3.026625 11.096589 1.402549 9.064179 27 C 7.970269 3.773519 9.753602 1.402124 7.743873 28 C 9.899361 4.409307 12.200115 2.423995 9.888173 29 C 9.106682 4.955322 10.987204 2.424555 8.688646 30 C 10.014718 5.216017 12.155835 2.801070 9.721336 31 C 11.241181 6.621023 13.425782 4.229721 10.797897 32 H 4.930322 4.212156 4.836415 5.685530 6.023366 33 H 3.204258 3.815492 6.126466 4.642692 3.869750 34 H 2.645209 4.589948 5.111002 6.037934 4.133856 35 H 6.389542 4.861608 5.729208 4.885450 6.511148 36 H 6.128660 5.779460 4.317196 6.388262 6.558665 37 H 6.990750 4.636526 5.931932 5.352006 7.578437 38 H 3.677784 5.656132 5.121141 5.612107 3.142318 39 H 4.678433 7.270160 3.372959 7.412484 4.269609 40 H 4.999988 8.506779 2.161903 9.977065 6.282067 41 H 5.756049 9.426841 2.144175 9.832054 5.514579 42 H 1.081217 6.932734 5.129917 8.201134 3.147972 43 H 7.601871 1.080651 9.814571 2.947166 8.461396 44 H 3.133818 8.477066 6.176575 8.506093 1.081399 45 H 9.018540 2.730276 11.340665 2.164136 9.447414 46 H 7.359830 4.036576 8.847556 2.145799 7.026685 47 H 10.755744 5.070227 13.190913 3.407444 10.804858 48 H 9.430223 5.897188 11.140182 3.408207 8.785301 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722980 4.951043 6.823968 6.188714 7.029349 34 H 7.064716 6.497821 8.284426 7.805276 8.616565 35 H 6.221863 4.672636 7.160944 5.858491 7.009827 36 H 7.681656 6.353243 8.739103 7.592264 8.704859 37 H 6.510069 5.542063 7.606030 6.792100 7.733698 38 H 6.935826 5.266505 7.790151 6.342451 7.536067 39 H 8.799227 7.013728 9.684897 8.089078 9.373513 40 H 11.144193 10.235129 12.380566 11.565757 12.578993 41 H 11.211398 9.484439 12.144830 10.563669 11.854745 42 H 9.182160 8.519826 10.299930 9.712301 10.546014 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628437 8.158924 10.340778 8.982275 10.048114 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346585 3.260657 0.000000 34 H 9.978179 2.602797 1.779958 0.000000 35 H 8.251228 3.058822 4.252123 4.736964 0.000000 36 H 9.983272 2.498964 4.712837 4.525489 1.776459 37 H 9.042118 2.476301 4.854055 4.871676 1.774444 38 H 8.703395 4.031756 2.589334 3.459933 3.477964 39 H 10.522055 4.307736 4.524260 4.585401 3.528860 40 H 13.936283 4.492661 6.144198 4.648946 6.446962 41 H 12.999042 5.794678 6.597299 6.122058 5.549818 42 H 11.818842 4.889793 3.589303 2.545014 6.822223 43 H 6.631455 5.145561 4.654392 5.370169 5.918751 44 H 11.027765 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837422 5.915356 7.075626 6.690416 46 H 4.597039 5.568307 4.474440 5.998698 3.809653 47 H 2.673509 8.950713 7.707112 9.120077 8.182335 48 H 2.674384 8.044783 6.687201 8.335670 6.072871 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415592 0.000000 40 H 4.946913 6.145430 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392512 7.163945 4.507651 5.346106 4.635662 43 H 6.816073 5.598824 6.649541 8.330694 9.346444 44 H 7.242016 8.324911 3.666387 4.653240 7.098188 45 H 7.995469 6.727391 7.455565 9.302909 11.180912 46 H 5.518110 4.924080 4.365799 5.997855 9.479424 47 H 9.726747 8.522588 8.816974 10.741551 13.283000 48 H 7.835551 7.201530 6.436705 8.065943 11.908745 41 42 43 44 45 41 H 0.000000 42 H 6.217513 0.000000 43 H 10.472024 7.596053 0.000000 44 H 5.778461 4.165007 9.283878 0.000000 45 H 11.649223 9.215872 2.257400 10.094252 0.000000 46 H 8.466185 7.973246 4.789501 7.416718 4.295727 47 H 13.195571 11.109032 4.704657 11.264503 2.453954 48 H 10.508274 10.125120 6.341309 8.960193 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469795757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3157 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000532 -0.000002479 -0.000001898 2 9 0.000000364 -0.000001857 -0.000000339 3 9 -0.000000222 0.000001115 0.000000338 4 8 -0.000000239 0.000001168 0.000000479 5 7 0.000000087 -0.000000840 0.000002442 6 7 0.000000017 -0.000000153 -0.000001249 7 7 -0.000000220 0.000000323 0.000003079 8 7 -0.000000030 -0.000000766 0.000004357 9 7 -0.000000348 0.000001954 -0.000000592 10 6 0.000000046 0.000000053 0.000000202 11 6 0.000000150 -0.000000281 -0.000001223 12 6 0.000000177 -0.000001046 0.000001153 13 6 -0.000000068 0.000000356 0.000000084 14 6 -0.000000055 0.000000842 -0.000002252 15 6 0.000000126 -0.000000929 -0.000001251 16 6 0.000000094 -0.000000667 0.000000083 17 6 -0.000000346 0.000001582 0.000000469 18 6 0.000000221 -0.000001011 -0.000001341 19 6 0.000000096 -0.000000401 0.000000055 20 6 -0.000000387 0.000001856 0.000000559 21 6 0.000000194 -0.000001527 0.000003271 22 6 0.000000511 -0.000002256 -0.000001540 23 6 -0.000000178 0.000000896 0.000000142 24 6 0.000000150 -0.000000331 -0.000001232 25 6 -0.000000179 0.000000171 0.000004278 26 6 0.000000347 -0.000001061 -0.000001418 27 6 -0.000000130 0.000000997 -0.000000883 28 6 0.000000151 -0.000000462 -0.000001321 29 6 -0.000000227 0.000001559 -0.000000605 30 6 -0.000000133 0.000000858 -0.000000913 31 6 -0.000000315 0.000001422 -0.000000699 32 1 0.000000279 -0.000001070 -0.000001610 33 1 0.000000157 -0.000001180 0.000001170 34 1 0.000000345 -0.000002009 0.000000816 35 1 -0.000000240 0.000001637 -0.000001950 36 1 -0.000000155 0.000001258 -0.000002205 37 1 0.000000006 0.000000572 -0.000003249 38 1 -0.000000293 0.000001224 0.000001506 39 1 -0.000000473 0.000002336 0.000000697 40 1 0.000000211 -0.000001181 -0.000000200 41 1 -0.000000566 0.000002835 0.000000773 42 1 0.000000312 -0.000002408 0.000003011 43 1 0.000000669 -0.000003037 -0.000001801 44 1 -0.000000377 0.000000964 0.000004997 45 1 0.000000457 -0.000002085 -0.000001779 46 1 -0.000000272 0.000001506 -0.000000604 47 1 0.000000245 -0.000001028 -0.000001501 48 1 -0.000000488 0.000002577 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.18D-12 DEPred=-1.38D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.77595767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57280 0.42720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90784 -0.00000 -0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 -0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 0.00000 0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 -0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 -0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13354 0.00000 -0.00000 -0.00000 -0.00000 3.13354 D5 -2.80512 -0.00000 -0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10357 0.00000 0.00000 0.00000 0.00000 3.10357 D9 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D10 -0.98874 0.00000 0.00000 -0.00000 0.00000 -0.98874 D11 1.09639 0.00000 0.00000 -0.00000 0.00000 1.09639 D12 -3.12600 0.00000 0.00000 -0.00000 0.00000 -3.12600 D13 2.10485 0.00000 0.00000 -0.00000 0.00000 2.10485 D14 -2.09320 0.00000 0.00000 0.00000 0.00000 -2.09320 D15 -0.03240 0.00000 0.00000 -0.00000 0.00000 -0.03240 D16 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 -0.00000 -0.00000 -0.00000 -3.10362 D19 0.04528 -0.00000 -0.00000 -0.00000 -0.00000 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 -0.00000 0.00000 -3.12303 D22 0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 -0.00000 0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00000 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-0.00000 -3.06273 D43 1.13601 -0.00000 -0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 -0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 -0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 0.00000 -0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 -0.00000 0.00000 -0.98097 D53 2.16579 -0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 0.00000 0.00000 0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11316 -0.00000 0.00000 0.00000 0.00000 3.11316 D59 1.02340 -0.00000 0.00000 0.00000 0.00000 1.02340 D60 -3.11751 0.00000 0.00000 0.00000 0.00000 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0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D87 3.13919 -0.00000 -0.00000 0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D89 -3.04986 0.00000 0.00001 0.00000 0.00001 -3.04985 D90 0.09228 0.00000 0.00001 0.00000 0.00001 0.09229 D91 0.09596 0.00000 0.00001 0.00000 0.00001 0.09597 D92 -3.04508 0.00000 0.00001 0.00000 0.00001 -3.04507 D93 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 -0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 -0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 -0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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=-4.346435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706899 2.571204 2 9 0 -3.564566 -1.105324 1.741166 3 9 0 -7.000134 -1.093523 -1.430090 4 8 0 -0.861770 0.275496 -1.258426 5 7 0 -2.122311 2.034145 0.721373 6 7 0 1.547176 -1.025368 0.236486 7 7 0 -1.818835 2.733230 -0.392164 8 7 0 -3.501170 3.733166 0.724268 9 7 0 8.640347 0.951391 -1.672337 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566801 0.263277 12 6 0 -1.423462 0.801866 1.019796 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802936 -2.518180 -0.931504 15 6 0 0.476649 -1.387757 0.874396 16 6 0 -3.962204 -0.885179 0.468904 17 6 0 -3.505772 -0.253406 -1.770220 18 6 0 2.647602 -0.971228 1.061107 19 6 0 -5.297947 -1.106808 0.179764 20 6 0 -4.837865 -0.462821 -2.111788 21 6 0 -3.127367 2.640795 1.370103 22 6 0 2.399824 -1.308846 2.368513 23 6 0 -5.713304 -0.886414 -1.124690 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675521 3.740233 -0.346791 26 6 0 5.121647 -0.596118 1.253094 27 6 0 4.007555 -0.140655 -0.839286 28 6 0 6.330158 -0.206241 0.701562 29 6 0 5.211357 0.250864 -1.402137 30 6 0 6.381975 0.221127 -0.632900 31 6 0 7.627032 0.623674 -1.206345 32 1 0 -1.531038 -2.011384 1.027982 33 1 0 -0.364673 1.030352 1.166976 34 1 0 -1.837370 0.404573 1.946601 35 1 0 -0.144503 -2.104947 -1.696933 36 1 0 -1.792991 -2.678362 -1.366040 37 1 0 -0.405630 -3.485377 -0.613015 38 1 0 -1.054408 1.230737 -1.320746 39 1 0 -2.797408 0.069867 -2.524663 40 1 0 -5.986398 -1.439298 0.947401 41 1 0 -5.196559 -0.303440 -3.122339 42 1 0 -3.541998 2.262152 2.294084 43 1 0 3.082639 -1.341119 3.205489 44 1 0 -2.695541 4.502748 -1.113337 45 1 0 5.102660 -0.931947 2.284644 46 1 0 3.095848 -0.119979 -1.425704 47 1 0 7.237112 -0.232914 1.296028 48 1 0 5.251802 0.581219 -2.434683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602952 4.267239 6.291518 0.000000 5 N 5.065146 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708538 3.119299 4.802173 7 N 5.923234 4.725798 6.524354 2.776120 1.349364 8 N 7.145666 4.944601 6.338843 4.780481 2.188135 9 N 9.346872 12.839081 15.775456 9.535113 11.078674 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662761 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142762 7.829401 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250719 9.964930 4.387510 5.647986 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946697 3.789754 6.065026 4.199612 1.341273 22 C 1.711199 6.000744 10.140758 5.128628 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628526 11.122762 5.182874 6.602929 25 C 7.064427 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547421 7.725019 27 C 4.970870 8.057688 11.064639 4.905016 6.688846 28 C 6.075239 9.989729 13.528781 7.469769 8.744367 29 C 6.288261 9.420001 12.285303 6.074876 7.840412 30 C 6.762082 10.311612 13.470140 7.270907 8.800226 31 C 8.186767 11.701671 14.729318 8.496098 10.037689 32 H 2.769124 2.337694 6.065938 3.302334 4.099990 33 H 3.271443 3.889746 7.435385 2.588337 2.072547 34 H 3.395931 2.303302 6.348265 3.352709 2.058610 35 H 4.378574 4.951424 6.934974 2.524533 5.185750 36 H 4.785606 3.907385 5.443360 3.099037 5.164636 37 H 3.825309 4.602792 7.062298 3.843018 5.932344 38 H 5.198605 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853685 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850971 3.412641 6.090053 4.873475 2.130943 43 H 2.446807 6.810666 11.100099 6.172385 6.682420 44 H 7.999576 6.352469 7.067397 4.610144 3.128699 45 H 4.432395 8.685979 12.661081 7.041711 7.965031 46 H 4.899612 7.440503 10.142813 3.980844 6.039815 47 H 6.775534 10.845990 14.521417 8.507385 9.647205 48 H 7.111894 9.900025 12.406608 6.233202 8.151640 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686828 12.684575 0.000000 10 C 3.225047 2.970197 4.486082 10.372404 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574500 2.424895 3.605097 10.418743 1.545763 13 C 4.665273 3.410806 4.381634 11.814035 1.533405 14 C 3.019224 5.375895 7.007237 10.087733 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648319 12.914418 2.574927 17 C 5.491364 3.696592 4.702685 12.206119 2.546351 18 C 1.376179 5.981978 7.749334 6.861573 4.432245 19 C 6.845842 5.213177 5.191362 14.210648 3.864400 20 C 6.826389 4.720847 5.237965 13.559326 3.841438 21 C 6.047908 2.196903 1.322916 12.271497 3.592773 22 C 2.313635 6.461950 7.933925 7.770539 4.805817 23 C 7.388280 5.367058 5.445430 14.481187 4.329588 24 C 2.452006 6.698608 8.599589 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729603 4.116152 26 C 3.740935 7.871576 9.663091 4.830547 6.827411 27 C 2.827272 6.511985 8.592563 4.832112 5.603634 28 C 4.874853 8.731713 10.591245 3.508915 7.926341 29 C 4.211897 7.523681 9.620611 3.510231 6.895703 30 C 5.068025 8.580321 10.576053 2.591131 7.960850 31 C 6.462643 9.712750 11.714653 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957527 2.728607 4.163990 9.442369 2.158854 34 H 4.052700 3.300425 3.916868 11.098571 2.193349 35 H 2.786642 5.283348 7.156326 9.301365 2.825795 36 H 4.056746 5.498585 6.956649 11.050949 2.763862 37 H 3.253728 6.380987 7.967312 10.130981 3.498647 38 H 3.779315 1.924604 4.053503 9.705150 1.932045 39 H 5.262973 3.549459 4.946776 11.503295 2.706995 40 H 7.578355 6.047562 5.742868 15.050585 4.727331 41 H 7.568411 5.299458 5.827943 13.969148 4.711577 42 H 6.398530 3.226009 2.151714 12.878670 4.001153 43 H 3.357428 7.319007 8.674755 7.741893 5.824658 44 H 7.098079 2.102355 2.148974 11.892308 4.950476 45 H 4.104284 8.276830 9.910799 5.632042 7.117896 46 H 2.445607 5.776081 7.936609 5.652445 4.823373 47 H 5.841745 9.677715 11.461562 3.490393 8.904959 48 H 4.841542 7.667917 9.824881 3.492912 7.224400 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562505 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696808 8.332072 6.600566 4.727167 27 C 5.215388 5.817257 7.052341 5.366745 4.118163 28 C 7.356755 7.825355 9.435241 7.674178 5.974062 29 C 6.577239 7.084503 8.321768 6.637832 5.503193 30 C 7.538502 7.999595 9.435861 7.695188 6.303438 31 C 8.912709 9.321958 10.734801 9.000619 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145814 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618055 6.463665 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912432 6.384235 5.611317 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352774 6.869950 8.599341 6.909111 4.857627 46 H 4.561163 5.220578 6.206729 4.603924 3.709168 47 H 8.296817 8.726546 10.419208 8.650243 6.871339 48 H 7.040627 7.519393 8.571976 6.966038 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287332 6.818538 4.491420 4.968078 22 C 6.653075 7.288287 1.372840 8.005443 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159367 25 C 4.869840 4.320256 7.246770 5.536080 5.045454 26 C 9.122217 9.148237 2.509674 10.487172 10.513423 27 C 8.110655 7.571620 2.480084 9.410859 8.942287 28 C 10.317354 10.141866 3.778320 11.674593 11.519788 29 C 9.431097 8.739457 3.759510 10.714063 10.099495 30 C 10.461354 9.964247 4.270471 11.783226 11.337536 31 C 11.806501 11.181527 5.699103 13.113769 12.544877 32 H 2.737056 3.849676 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618194 5.466190 5.743632 34 H 2.891706 4.126895 4.774086 4.169122 5.121119 35 H 4.555603 3.838191 4.085088 5.574608 4.989623 36 H 3.359764 2.996230 5.340806 4.140532 3.838753 37 H 4.536606 4.625542 4.294863 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662451 4.779949 7.091271 4.347827 5.340080 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756533 4.869185 7.952471 6.317575 5.499394 45 H 9.245045 9.539782 2.743337 10.612903 10.879463 46 H 7.347868 6.611950 2.666417 8.602741 7.970699 47 H 11.248744 11.171922 4.654449 12.614968 12.548750 48 H 9.771338 8.822314 4.627364 10.999180 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035103 8.843289 0.000000 24 C 7.812738 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589196 7.941005 0.000000 26 C 8.862140 3.026625 11.096589 1.402549 9.064182 27 C 7.970256 3.773518 9.753600 1.402124 7.743858 28 C 9.899361 4.409307 12.200116 2.423994 9.888172 29 C 9.106668 4.955322 10.987201 2.424555 8.688629 30 C 10.014710 5.216017 12.155834 2.801070 9.721327 31 C 11.241172 6.621023 13.425781 4.229721 10.797886 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204258 3.815492 6.126466 4.642688 3.869750 34 H 2.645209 4.589949 5.111002 6.037932 4.133856 35 H 6.389543 4.861607 5.729209 4.885451 6.511149 36 H 6.128660 5.779460 4.317197 6.388263 6.558665 37 H 6.990750 4.636525 5.931932 5.352009 7.578437 38 H 3.677784 5.656132 5.121141 5.612105 3.142318 39 H 4.678434 7.270161 3.372959 7.412483 4.269609 40 H 4.999989 8.506779 2.161903 9.977065 6.282069 41 H 5.756050 9.426842 2.144175 9.832054 5.514580 42 H 1.081217 6.932735 5.129918 8.201130 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461396 44 H 3.133818 8.477066 6.176576 8.506088 1.081398 45 H 9.018549 2.730276 11.340666 2.164136 9.447423 46 H 7.359811 4.036575 8.847553 2.145799 7.026662 47 H 10.755748 5.070228 13.190914 3.407444 10.804862 48 H 9.430203 5.897188 11.140179 3.408207 8.785278 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722982 4.951032 6.823968 6.188703 7.029343 34 H 7.064718 6.497814 8.284427 7.805268 8.616561 35 H 6.221861 4.672642 7.160942 5.858496 7.009829 36 H 7.681654 6.353248 8.739102 7.592269 8.704861 37 H 6.510067 5.542072 7.606030 6.792109 7.733703 38 H 6.935827 5.266496 7.790151 6.342443 7.536063 39 H 8.799228 7.013724 9.684897 8.089075 9.373512 40 H 11.144194 10.235127 12.380566 11.565755 12.578991 41 H 11.211399 9.484437 12.144830 10.563667 11.854744 42 H 9.182162 8.519814 10.299930 9.712288 10.546007 43 H 2.919662 4.319350 4.254877 5.319404 5.297118 44 H 9.628439 8.158908 10.340777 8.982257 10.048104 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346579 3.260657 0.000000 34 H 9.978175 2.602797 1.779958 0.000000 35 H 8.251230 3.058823 4.252123 4.736964 0.000000 36 H 9.983274 2.498964 4.712836 4.525489 1.776459 37 H 9.042124 2.476301 4.854055 4.871676 1.774444 38 H 8.703390 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307736 4.524260 4.585400 3.528861 40 H 13.936282 4.492662 6.144199 4.648946 6.446963 41 H 12.999041 5.794678 6.597299 6.122058 5.549819 42 H 11.818834 4.889794 3.589303 2.545015 6.822224 43 H 6.631455 5.145561 4.654392 5.370170 5.918751 44 H 11.027754 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837421 5.915364 7.075632 6.690411 46 H 4.597039 5.568309 4.474423 5.998686 3.809663 47 H 2.673509 8.950712 7.707116 9.120080 8.182331 48 H 2.674384 8.044785 6.687187 8.335659 6.072880 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691989 2.415592 0.000000 40 H 4.946914 6.145430 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163946 4.507652 5.346106 4.635664 43 H 6.816073 5.598824 6.649541 8.330694 9.346444 44 H 7.242016 8.324911 3.666387 4.653240 7.098190 45 H 7.995465 6.727384 7.455570 9.302910 11.180914 46 H 5.518118 4.924096 4.365784 5.997851 9.479421 47 H 9.726745 8.522585 8.816977 10.741552 13.283001 48 H 7.835558 7.201543 6.436693 8.065938 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217514 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778462 4.165007 9.283878 0.000000 45 H 11.649223 9.215881 2.257402 10.094261 0.000000 46 H 8.466182 7.973228 4.789500 7.416694 4.295727 47 H 13.195572 11.109036 4.704658 11.264507 2.453955 48 H 10.508271 10.125103 6.341308 8.960168 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470422000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1323 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1262. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000584 -0.000002430 -0.000002016 2 9 0.000000375 -0.000001860 -0.000000340 3 9 -0.000000200 0.000001113 0.000000347 4 8 -0.000000301 0.000001238 0.000000522 5 7 0.000000241 -0.000000722 0.000002124 6 7 -0.000000260 -0.000000232 -0.000001319 7 7 -0.000000345 0.000000346 0.000003295 8 7 -0.000000163 -0.000000577 0.000004344 9 7 -0.000000433 0.000001914 -0.000000555 10 6 0.000000086 0.000000071 0.000000184 11 6 0.000000284 -0.000000301 -0.000001145 12 6 0.000000150 -0.000001026 0.000001193 13 6 -0.000000040 0.000000368 0.000000068 14 6 -0.000000065 0.000000856 -0.000002220 15 6 0.000000050 -0.000000929 -0.000001245 16 6 0.000000186 -0.000000658 0.000000111 17 6 -0.000000397 0.000001581 0.000000432 18 6 0.000000435 -0.000000957 -0.000001184 19 6 0.000000008 -0.000000422 0.000000030 20 6 -0.000000316 0.000001867 0.000000586 21 6 0.000000206 -0.000001673 0.000003390 22 6 0.000000422 -0.000002309 -0.000001483 23 6 -0.000000213 0.000000901 0.000000090 24 6 0.000000122 -0.000000320 -0.000001303 25 6 0.000000023 -0.000000049 0.000004170 26 6 0.000000370 -0.000001045 -0.000001376 27 6 -0.000000104 0.000000987 -0.000000910 28 6 0.000000168 -0.000000453 -0.000001282 29 6 -0.000000291 0.000001536 -0.000000648 30 6 -0.000000261 0.000000805 -0.000000856 31 6 -0.000000039 0.000001524 -0.000000818 32 1 0.000000272 -0.000001065 -0.000001644 33 1 0.000000109 -0.000001185 0.000001160 34 1 0.000000347 -0.000002001 0.000000819 35 1 -0.000000244 0.000001629 -0.000001958 36 1 -0.000000157 0.000001245 -0.000002217 37 1 0.000000008 0.000000575 -0.000003265 38 1 -0.000000272 0.000001179 0.000001489 39 1 -0.000000492 0.000002334 0.000000718 40 1 0.000000210 -0.000001187 -0.000000186 41 1 -0.000000564 0.000002835 0.000000794 42 1 0.000000278 -0.000002426 0.000003065 43 1 0.000000693 -0.000003039 -0.000001790 44 1 -0.000000403 0.000000994 0.000005007 45 1 0.000000445 -0.000002061 -0.000001754 46 1 -0.000000292 0.000001480 -0.000000615 47 1 0.000000250 -0.000000999 -0.000001495 48 1 -0.000000467 0.000002550 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000053 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= -9.09D-13 DEPred=-4.35D-12 R= 2.09D-01 Trust test= 2.09D-01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.23416738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000035 0.000004 NO Predicted change in Energy=-9.091386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706886 2.571204 2 9 0 -3.564572 -1.105343 1.741157 3 9 0 -7.000127 -1.093522 -1.430113 4 8 0 -0.861768 0.275514 -1.258412 5 7 0 -2.122324 2.034142 0.721394 6 7 0 1.547179 -1.025367 0.236484 7 7 0 -1.818844 2.733238 -0.392135 8 7 0 -3.501194 3.733155 0.724292 9 7 0 8.640357 0.951353 -1.672357 10 6 0 -1.551568 -0.213991 -0.138210 11 6 0 -0.886391 -1.566795 0.263275 12 6 0 -1.423472 0.801864 1.019812 13 6 0 -3.028291 -0.454892 -0.473746 14 6 0 -0.802931 -2.518165 -0.931513 15 6 0 0.476651 -1.387751 0.874394 16 6 0 -3.962204 -0.885187 0.468895 17 6 0 -3.505766 -0.253389 -1.770221 18 6 0 2.647605 -0.971222 1.061106 19 6 0 -5.297946 -1.106818 0.179748 20 6 0 -4.837857 -0.462806 -2.111795 21 6 0 -3.127389 2.640781 1.370121 22 6 0 2.399825 -1.308835 2.368513 23 6 0 -5.713299 -0.886412 -1.124705 24 6 0 3.942199 -0.567592 0.494654 25 6 0 -2.675535 3.740236 -0.346761 26 6 0 5.121642 -0.596062 1.253107 27 6 0 4.007570 -0.140719 -0.839309 28 6 0 6.330154 -0.206195 0.701571 29 6 0 5.211373 0.250790 -1.402164 30 6 0 6.381982 0.221108 -0.632912 31 6 0 7.627040 0.623645 -1.206361 32 1 0 -1.531033 -2.011387 1.027977 33 1 0 -0.364684 1.030354 1.166998 34 1 0 -1.837382 0.404564 1.946612 35 1 0 -0.144502 -2.104923 -1.696941 36 1 0 -1.792986 -2.678351 -1.366047 37 1 0 -0.405618 -3.485362 -0.613032 38 1 0 -1.054407 1.230755 -1.320724 39 1 0 -2.797401 0.069894 -2.524657 40 1 0 -5.986399 -1.439318 0.947380 41 1 0 -5.196548 -0.303415 -3.122347 42 1 0 -3.542025 2.262129 2.294096 43 1 0 3.082639 -1.341108 3.205489 44 1 0 -2.695554 4.502757 -1.113301 45 1 0 5.102647 -0.931836 2.284675 46 1 0 3.095870 -0.120084 -1.425740 47 1 0 7.237100 -0.232824 1.296050 48 1 0 5.251826 0.581095 -2.434726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741827 4.675483 0.000000 4 O 4.602942 4.267239 6.291518 0.000000 5 N 5.065135 3.602272 6.180958 2.932815 0.000000 6 N 2.560106 5.329205 8.708538 3.119300 4.802185 7 N 5.923220 4.725802 6.524354 2.776119 1.349363 8 N 7.145656 4.944603 6.338833 4.780477 2.188135 9 N 9.346874 12.839095 15.775454 9.535119 11.078708 10 C 3.854538 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361550 2.389612 3.834600 12 C 3.662750 2.956702 6.379162 2.404758 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905930 14 C 3.915667 4.094617 6.378358 2.813355 5.019602 15 C 1.747746 4.142766 7.829402 3.017728 4.299702 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249381 3.613732 3.609994 2.744524 3.654430 18 C 2.535797 6.250727 9.964931 4.387506 5.647994 19 C 6.529323 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133118 4.651434 21 C 5.946689 3.789755 6.065017 4.199609 1.341273 22 C 1.711199 6.000751 10.140760 5.128620 5.859891 23 C 7.488707 3.588611 1.338692 4.990521 4.983255 24 C 3.976587 7.628536 11.122762 5.182873 6.602944 25 C 7.064414 5.350647 6.575786 4.015614 2.087523 26 C 4.701111 8.714807 12.425153 6.547409 7.725007 27 C 4.970871 8.057706 11.064641 4.905033 6.688902 28 C 6.075240 9.989735 13.528778 7.469761 8.744363 29 C 6.288262 9.420019 12.285304 6.074892 7.840469 30 C 6.762084 10.311625 13.470139 7.270910 8.800253 31 C 8.186768 11.701685 14.729316 8.496103 10.037721 32 H 2.769125 2.337695 6.065944 3.302334 4.099991 33 H 3.271428 3.889748 7.435384 2.588337 2.072547 34 H 3.395924 2.303305 6.348265 3.352709 2.058610 35 H 4.378581 4.951419 6.934964 2.524532 5.185748 36 H 4.785611 3.907376 5.443355 3.099044 5.164637 37 H 3.825319 4.602791 7.062299 3.843017 5.932344 38 H 5.198591 4.597107 6.384812 0.976462 2.440517 39 H 6.457112 4.490758 4.496051 2.322139 3.853680 40 H 6.932526 2.570383 2.607622 5.836780 5.200680 41 H 8.350052 5.192312 2.596309 4.753917 5.448796 42 H 5.850966 3.412640 6.090041 4.873472 2.130944 43 H 2.446806 6.810673 11.100103 6.172377 6.682416 44 H 7.999562 6.352473 7.067394 4.610142 3.128699 45 H 4.432397 8.685977 12.661080 7.041691 7.964991 46 H 4.899612 7.440528 10.142818 3.980879 6.039902 47 H 6.775535 10.845991 14.521412 8.507371 9.647185 48 H 7.111895 9.900048 12.406609 6.233228 8.151720 6 7 8 9 10 6 N 0.000000 7 N 5.084524 0.000000 8 N 6.954679 2.253119 0.000000 9 N 7.606857 10.686859 12.684621 0.000000 10 C 3.225052 2.970197 4.486080 10.372414 0.000000 11 C 2.493216 4.448519 5.927833 10.042244 1.560042 12 C 3.574513 2.424895 3.605098 10.418770 1.545763 13 C 4.665275 3.410806 4.381629 11.814040 1.533404 14 C 3.019219 5.375895 7.007233 10.087720 2.549315 15 C 1.297799 4.884255 6.486098 8.865858 2.552793 16 C 5.516065 4.292827 4.648316 12.914426 2.574927 17 C 5.491363 3.696589 4.702675 12.206117 2.546351 18 C 1.376179 5.981981 7.749344 6.861574 4.432246 19 C 6.845844 5.213179 5.191357 14.210653 3.864400 20 C 6.826388 4.720844 5.237952 13.559322 3.841438 21 C 6.047922 2.196903 1.322916 12.271540 3.592770 22 C 2.313635 6.461942 7.933924 7.770542 4.805814 23 C 7.388280 5.367058 5.445420 14.481186 4.329588 24 C 2.452006 6.698619 8.599608 5.392200 5.541392 25 C 6.393939 1.322884 1.352374 11.729641 4.116151 26 C 3.740937 7.871556 9.663077 4.830548 6.827406 27 C 2.827270 6.512042 8.592629 4.832112 5.603652 28 C 4.874854 8.731703 10.591242 3.508916 7.926338 29 C 4.211895 7.523739 9.620681 3.510232 6.895721 30 C 5.068025 8.580345 10.576089 2.591131 7.960858 31 C 6.462643 9.712779 11.714694 1.162478 9.278439 32 H 3.327775 4.960949 6.080586 10.932832 2.142673 33 H 2.957543 2.728606 4.163990 9.442401 2.158854 34 H 4.052714 3.300425 3.916869 11.098600 2.193349 35 H 2.786639 5.283346 7.156319 9.301354 2.825792 36 H 4.056743 5.498588 6.956645 11.050937 2.763863 37 H 3.253716 6.380987 7.967310 10.130956 3.498647 38 H 3.779316 1.924603 4.053500 9.705161 1.932046 39 H 5.262971 3.549455 4.946764 11.503290 2.706995 40 H 7.578359 6.047565 5.742864 15.050592 4.727331 41 H 7.568409 5.299454 5.827929 13.969139 4.711576 42 H 6.398546 3.226009 2.151714 12.878716 4.001150 43 H 3.357428 7.318998 8.674754 7.741898 5.824654 44 H 7.098088 2.102356 2.148974 11.892346 4.950477 45 H 4.104289 8.276782 9.910753 5.632042 7.117882 46 H 2.445602 5.776175 7.936708 5.652445 4.823404 47 H 5.841747 9.677687 11.461538 3.490393 8.904951 48 H 4.841539 7.668004 9.824980 3.492912 7.224425 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069018 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822142 4.485581 17 C 3.566688 3.637828 1.396221 3.624632 4.913289 18 C 3.671562 4.440631 5.902386 4.274314 2.218422 19 C 4.436256 4.400037 2.450183 4.840657 5.823009 20 C 4.740658 4.802539 2.440860 4.679551 6.165781 21 C 4.893964 2.531337 3.604561 6.108629 5.428069 22 C 3.911239 4.570738 6.186444 4.755029 2.436641 23 C 5.068378 5.084471 2.796288 5.177997 6.524050 24 C 4.936318 5.562520 7.038341 5.324937 3.581465 25 C 5.633628 3.474077 4.211848 6.558671 6.141966 26 C 6.165918 6.696800 8.332068 6.600577 4.727170 27 C 5.215385 5.817302 7.052353 5.366719 4.118161 28 C 7.356756 7.825355 9.435238 7.674183 5.974064 29 C 6.577236 7.084547 8.321779 6.637807 5.503192 30 C 7.538502 7.999618 9.435865 7.695178 6.303439 31 C 8.912709 9.321983 10.734805 9.000607 7.713839 32 H 1.094529 2.815318 2.630519 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145816 2.576955 34 H 2.761207 1.090013 2.831088 4.230371 3.117177 35 H 2.163892 4.179225 3.540487 1.090952 2.740790 36 H 2.170751 4.235654 2.695543 1.093017 3.440418 37 H 2.163321 4.699204 4.010182 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777450 3.744230 39 H 3.755433 3.871269 2.129542 3.635115 4.939402 40 H 5.147264 5.084137 3.426236 5.618050 6.463668 41 H 5.624590 5.710974 3.426277 5.385976 7.023881 42 H 5.083039 2.871314 3.912425 6.384230 5.611322 43 H 4.945782 5.447435 7.187880 5.796370 3.496763 44 H 6.481319 4.457014 5.009794 7.273817 6.979392 45 H 6.352780 6.869922 8.599332 6.909136 4.857632 46 H 4.561156 5.220648 6.206749 4.603879 3.709165 47 H 8.296820 8.726534 10.419201 8.650256 6.871341 48 H 7.040622 7.519453 8.571993 6.966000 6.134242 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811436 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733842 4.287323 6.818549 4.491414 4.968067 22 C 6.653078 7.288284 1.372841 8.005447 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910824 7.791057 1.469612 9.261221 9.159364 25 C 4.869841 4.320250 7.246774 5.536080 5.045448 26 C 9.122217 9.148230 2.509675 10.487172 10.513417 27 C 8.110668 7.571625 2.480084 9.410868 8.942289 28 C 10.317355 10.141860 3.778320 11.674594 11.519781 29 C 9.431109 8.739461 3.759511 10.714071 10.099496 30 C 10.461361 9.964246 4.270471 11.783231 11.337532 31 C 11.806509 11.181525 5.699104 13.113774 12.544874 32 H 2.737059 3.849680 4.306280 3.965775 4.815741 33 H 4.135069 4.487944 3.618205 5.466190 5.743630 34 H 2.891708 4.126894 4.774098 4.169123 5.121118 35 H 4.555596 3.838182 4.085090 5.574599 4.989613 36 H 3.359756 2.996233 5.340805 4.140525 3.838753 37 H 4.536605 4.625544 4.294858 5.497349 5.570178 38 H 4.016869 2.900672 4.922063 5.071813 4.220005 39 H 3.351164 1.084190 6.602250 3.866676 2.148880 40 H 2.152527 3.865917 8.647431 1.083412 3.410466 41 H 3.841755 2.165523 8.915042 3.399936 1.084103 42 H 3.662445 4.779939 7.091286 4.347819 5.340068 43 H 7.571435 8.327539 2.219111 8.913148 9.580146 44 H 5.756534 4.869181 7.952474 6.317575 5.499388 45 H 9.245040 9.539772 2.743339 10.612901 10.879456 46 H 7.347887 6.611962 2.666417 8.602754 7.970706 47 H 11.248742 11.171912 4.654450 12.614967 12.548741 48 H 9.771354 8.822322 4.627364 10.999192 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035094 8.843291 0.000000 24 C 7.812758 2.537658 9.795541 0.000000 25 C 2.088218 7.656703 5.589193 7.941018 0.000000 26 C 8.862131 3.026626 11.096587 1.402550 9.064161 27 C 7.970318 3.773521 9.753604 1.402124 7.743920 28 C 9.899362 4.409308 12.200113 2.423995 9.888162 29 C 9.106732 4.955324 10.987205 2.424556 8.688695 30 C 10.014745 5.216019 12.155834 2.801070 9.721356 31 C 11.241212 6.621026 13.425781 4.229722 10.797921 32 H 4.930323 4.212156 4.836420 5.685530 6.023367 33 H 3.204259 3.815489 6.126465 4.642707 3.869749 34 H 2.645209 4.589951 5.111002 6.037949 4.133856 35 H 6.389538 4.861612 5.729199 4.885449 6.511144 36 H 6.128655 5.779462 4.317192 6.388260 6.558666 37 H 6.990749 4.636529 5.931933 5.351997 7.578436 38 H 3.677781 5.656121 5.121142 5.612105 3.142316 39 H 4.678424 7.270155 3.372959 7.412479 4.269601 40 H 4.999985 8.506785 2.161903 9.977070 6.282069 41 H 5.756038 9.426839 2.144175 9.832049 5.514571 42 H 1.081218 6.932741 5.129906 8.201154 3.147973 43 H 7.601873 1.080651 9.814574 2.947168 8.461389 44 H 3.133819 8.477058 6.176574 8.506100 1.081399 45 H 9.018509 2.730276 11.340663 2.164136 9.447371 46 H 7.359903 4.036578 8.847561 2.145799 7.026762 47 H 10.755731 5.070228 13.190909 3.407444 10.804831 48 H 9.430293 5.897190 11.140184 3.408207 8.785376 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805285 6.136960 8.072393 7.515522 8.387991 33 H 5.722973 4.951089 6.823968 6.188758 7.029372 34 H 7.064716 6.497857 8.284431 7.805312 8.616586 35 H 6.221874 4.672615 7.160950 5.858470 7.009820 36 H 7.681665 6.353225 8.739108 7.592247 8.704852 37 H 6.510079 5.542027 7.606034 6.792065 7.733682 38 H 6.935809 5.266527 7.790138 6.342473 7.536071 39 H 8.799218 7.013728 9.684887 8.089077 9.373507 40 H 11.144196 10.235137 12.380569 11.565765 12.578998 41 H 11.211391 9.484435 12.144821 10.563664 11.854737 42 H 9.182158 8.519876 10.299936 9.712353 10.546045 43 H 2.919661 4.319354 4.254878 5.319409 5.297123 44 H 9.628416 8.158971 10.340764 8.982325 10.048132 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346610 3.260656 0.000000 34 H 9.978202 2.602797 1.779958 0.000000 35 H 8.251220 3.058823 4.252127 4.736965 0.000000 36 H 9.983264 2.498963 4.712839 4.525488 1.776459 37 H 9.042100 2.476303 4.854057 4.871678 1.774444 38 H 8.703401 4.031756 2.589331 3.459931 3.477962 39 H 10.522049 4.307740 4.524258 4.585399 3.528854 40 H 13.936288 4.492666 6.144199 4.648947 6.446954 41 H 12.999033 5.794683 6.597297 6.122056 5.549809 42 H 11.818877 4.889793 3.589306 2.545015 6.822220 43 H 6.631460 5.145561 4.654387 5.370172 5.918756 44 H 11.027788 6.955232 4.763434 5.186012 7.107035 45 H 4.580329 6.837429 5.915328 7.075610 6.690439 46 H 4.597039 5.568302 4.474509 5.998749 3.809612 47 H 2.673509 8.950716 7.707101 9.120072 8.182347 48 H 2.674385 8.044778 6.687260 8.335716 6.072840 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978526 4.812850 0.000000 39 H 3.147074 4.691991 2.415591 0.000000 40 H 4.946904 6.145429 6.049639 4.949997 0.000000 41 H 4.506567 6.274907 4.770415 2.500500 4.298466 42 H 6.392506 7.163944 4.507649 5.346096 4.635657 43 H 6.816075 5.598828 6.649529 8.330689 9.346451 44 H 7.242018 8.324910 3.666386 4.653233 7.098191 45 H 7.995489 6.727421 7.455536 9.302897 11.180914 46 H 5.518079 4.924023 4.365844 5.997862 9.479434 47 H 9.726758 8.522602 8.816953 10.741539 13.283001 48 H 7.835524 7.201480 6.436741 8.065945 11.908754 41 42 43 44 45 41 H 0.000000 42 H 6.217501 0.000000 43 H 10.472023 7.596060 0.000000 44 H 5.778454 4.165007 9.283869 0.000000 45 H 11.649215 9.215848 2.257396 10.094205 0.000000 46 H 8.466184 7.973316 4.789505 7.416796 4.295728 47 H 13.195561 11.109025 4.704657 11.264472 2.453953 48 H 10.508269 10.125190 6.341314 8.960271 4.958222 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625711 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5467149305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2264 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3501 3285. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000443 -0.000002578 -0.000001474 2 9 0.000000393 -0.000001827 -0.000000449 3 9 -0.000000159 0.000001123 0.000000350 4 8 -0.000000092 0.000001061 0.000000445 5 7 -0.000000312 -0.000000964 0.000002756 6 7 0.000000742 -0.000000016 -0.000001303 7 7 0.000000385 0.000000263 0.000002869 8 7 0.000000200 -0.000001084 0.000004672 9 7 -0.000000103 0.000002046 -0.000000684 10 6 -0.000000065 0.000000108 0.000000037 11 6 -0.000000150 -0.000000350 -0.000001369 12 6 0.000000145 -0.000001037 0.000001168 13 6 -0.000000210 0.000000276 0.000000317 14 6 -0.000000067 0.000000756 -0.000002334 15 6 0.000000323 -0.000000878 -0.000001161 16 6 -0.000000149 -0.000000681 -0.000000142 17 6 -0.000000204 0.000001555 0.000000619 18 6 -0.000000194 -0.000001009 -0.000001604 19 6 0.000000510 -0.000000345 0.000000196 20 6 -0.000000479 0.000001854 0.000000517 21 6 0.000000094 -0.000001179 0.000003141 22 6 0.000000651 -0.000002169 -0.000001773 23 6 -0.000000328 0.000000838 0.000000262 24 6 0.000000176 -0.000000347 -0.000001061 25 6 -0.000000750 0.000000293 0.000004385 26 6 0.000000141 -0.000001117 -0.000001450 27 6 -0.000000235 0.000000954 -0.000000795 28 6 0.000000182 -0.000000519 -0.000001152 29 6 -0.000000313 0.000001592 -0.000000681 30 6 0.000000044 0.000000915 -0.000000973 31 6 -0.000000694 0.000001280 -0.000000557 32 1 0.000000232 -0.000001037 -0.000001574 33 1 0.000000258 -0.000001189 0.000001191 34 1 0.000000343 -0.000002002 0.000000772 35 1 -0.000000221 0.000001669 -0.000001924 36 1 -0.000000118 0.000001288 -0.000002161 37 1 -0.000000007 0.000000580 -0.000003195 38 1 -0.000000350 0.000001331 0.000001472 39 1 -0.000000427 0.000002347 0.000000651 40 1 0.000000192 -0.000001166 -0.000000277 41 1 -0.000000609 0.000002843 0.000000683 42 1 0.000000439 -0.000002342 0.000002767 43 1 0.000000596 -0.000003061 -0.000001843 44 1 -0.000000301 0.000000899 0.000004973 45 1 0.000000470 -0.000002059 -0.000001887 46 1 -0.000000207 0.000001511 -0.000000557 47 1 0.000000266 -0.000001026 -0.000001518 48 1 -0.000000482 0.000002596 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000089 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 4.37D-11 DEPred=-9.09D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.75679648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27694 0.72306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 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0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000027 0.000004 NO Predicted change in Energy=-2.820966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706902 2.571202 2 9 0 -3.564567 -1.105328 1.741164 3 9 0 -7.000134 -1.093521 -1.430094 4 8 0 -0.861769 0.275499 -1.258425 5 7 0 -2.122311 2.034144 0.721377 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818835 2.733231 -0.392159 8 7 0 -3.501170 3.733166 0.724275 9 7 0 8.640347 0.951388 -1.672340 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566801 0.263276 12 6 0 -1.423463 0.801865 1.019799 13 6 0 -3.028292 -0.454896 -0.473746 14 6 0 -0.802936 -2.518178 -0.931507 15 6 0 0.476648 -1.387758 0.874395 16 6 0 -3.962204 -0.885180 0.468902 17 6 0 -3.505771 -0.253402 -1.770221 18 6 0 2.647601 -0.971229 1.061106 19 6 0 -5.297947 -1.106809 0.179761 20 6 0 -4.837864 -0.462817 -2.111789 21 6 0 -3.127367 2.640794 1.370108 22 6 0 2.399824 -1.308849 2.368512 23 6 0 -5.713304 -0.886412 -1.124693 24 6 0 3.942195 -0.567592 0.494657 25 6 0 -2.675520 3.740234 -0.346785 26 6 0 5.121644 -0.596100 1.253099 27 6 0 4.007557 -0.140673 -0.839292 28 6 0 6.330155 -0.206225 0.701566 29 6 0 5.211359 0.250845 -1.402143 30 6 0 6.381975 0.221126 -0.632902 31 6 0 7.627031 0.623672 -1.206347 32 1 0 -1.531038 -2.011385 1.027980 33 1 0 -0.364674 1.030350 1.166980 34 1 0 -1.837372 0.404570 1.946602 35 1 0 -0.144502 -2.104944 -1.696934 36 1 0 -1.792990 -2.678360 -1.366043 37 1 0 -0.405630 -3.485376 -0.613019 38 1 0 -1.054407 1.230740 -1.320743 39 1 0 -2.797407 0.069873 -2.524662 40 1 0 -5.986398 -1.439301 0.947397 41 1 0 -5.196558 -0.303434 -3.122341 42 1 0 -3.541997 2.262150 2.294090 43 1 0 3.082639 -1.341124 3.205488 44 1 0 -2.695540 4.502750 -1.113330 45 1 0 5.102655 -0.931914 2.284654 46 1 0 3.095852 -0.120010 -1.425714 47 1 0 7.237107 -0.232883 1.296036 48 1 0 5.251807 0.581186 -2.434694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602952 4.267239 6.291518 0.000000 5 N 5.065146 3.602270 6.180960 2.932817 0.000000 6 N 2.560106 5.329199 8.708537 3.119299 4.802173 7 N 5.923234 4.725798 6.524353 2.776119 1.349363 8 N 7.145666 4.944604 6.338846 4.780481 2.188135 9 N 9.346872 12.839082 15.775455 9.535112 11.078676 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361549 2.389612 3.834599 12 C 3.662761 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250720 9.964930 4.387509 5.647986 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946697 3.789756 6.065028 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128627 5.859894 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628527 11.122762 5.182873 6.602929 25 C 7.064426 5.350644 6.575790 4.015616 2.087523 26 C 4.701110 8.714802 12.425153 6.547417 7.725011 27 C 4.970871 8.057690 11.064639 4.905019 6.688857 28 C 6.075240 9.989728 13.528779 7.469766 8.744360 29 C 6.288261 9.420003 12.285302 6.074879 7.840422 30 C 6.762083 10.311613 13.470139 7.270906 8.800227 31 C 8.186767 11.701672 14.729317 8.496097 10.037691 32 H 2.769124 2.337694 6.065939 3.302333 4.099990 33 H 3.271442 3.889745 7.435384 2.588338 2.072547 34 H 3.395932 2.303302 6.348265 3.352709 2.058610 35 H 4.378574 4.951423 6.934974 2.524534 5.185750 36 H 4.785607 3.907384 5.443359 3.099038 5.164636 37 H 3.825309 4.602791 7.062298 3.843018 5.932344 38 H 5.198604 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853685 40 H 6.932522 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448801 42 H 5.850971 3.412645 6.090056 4.873476 2.130944 43 H 2.446807 6.810667 11.100100 6.172385 6.682420 44 H 7.999575 6.352470 7.067397 4.610143 3.128699 45 H 4.432396 8.685977 12.661080 7.041705 7.965015 46 H 4.899612 7.440508 10.142814 3.980852 6.039835 47 H 6.775535 10.845988 14.521415 8.507380 9.647194 48 H 7.111894 9.900029 12.406608 6.233207 8.151656 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686830 12.684577 0.000000 10 C 3.225047 2.970196 4.486083 10.372404 0.000000 11 C 2.493216 4.448518 5.927835 10.042245 1.560042 12 C 3.574500 2.424895 3.605097 10.418745 1.545763 13 C 4.665273 3.410805 4.381636 11.814034 1.533405 14 C 3.019223 5.375894 7.007238 10.087732 2.549315 15 C 1.297799 4.884255 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648321 12.914418 2.574927 17 C 5.491363 3.696591 4.702686 12.206117 2.546351 18 C 1.376179 5.981978 7.749334 6.861573 4.432244 19 C 6.845841 5.213177 5.191365 14.210647 3.864400 20 C 6.826389 4.720845 5.237966 13.559324 3.841438 21 C 6.047908 2.196903 1.322916 12.271499 3.592773 22 C 2.313636 6.461950 7.933924 7.770540 4.805817 23 C 7.388279 5.367057 5.445432 14.481185 4.329588 24 C 2.452006 6.698608 8.599589 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729604 4.116152 26 C 3.740936 7.871567 9.663080 4.830547 6.827408 27 C 2.827271 6.511997 8.592575 4.832112 5.603637 28 C 4.874853 8.731705 10.591235 3.508915 7.926338 29 C 4.211896 7.523692 9.620622 3.510232 6.895706 30 C 5.068025 8.580322 10.576054 2.591131 7.960850 31 C 6.462643 9.712751 11.714654 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957527 2.728607 4.163989 9.442372 2.158854 34 H 4.052701 3.300425 3.916868 11.098574 2.193349 35 H 2.786641 5.283348 7.156326 9.301363 2.825795 36 H 4.056746 5.498584 6.956650 11.050947 2.763861 37 H 3.253727 6.380987 7.967312 10.130980 3.498647 38 H 3.779314 1.924603 4.053503 9.705149 1.932045 39 H 5.262972 3.549457 4.946777 11.503292 2.706995 40 H 7.578355 6.047562 5.742871 15.050585 4.727331 41 H 7.568410 5.299456 5.827945 13.969145 4.711577 42 H 6.398531 3.226009 2.151714 12.878672 4.001154 43 H 3.357428 7.319008 8.674755 7.741895 5.824658 44 H 7.098079 2.102355 2.148974 11.892309 4.950476 45 H 4.104286 8.276813 9.910780 5.632042 7.117891 46 H 2.445605 5.776104 7.936632 5.652445 4.823380 47 H 5.841746 9.677702 11.461546 3.490393 8.904955 48 H 4.841541 7.667935 9.824900 3.492912 7.224405 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637829 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218422 19 C 4.436255 4.400037 2.450182 4.840660 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108633 5.428065 22 C 3.911239 4.570740 6.186446 4.755026 2.436641 23 C 5.068377 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562506 7.038338 5.324942 3.581465 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165917 6.696802 8.332070 6.600571 4.727168 27 C 5.215387 5.817265 7.052343 5.366739 4.118162 28 C 7.356756 7.825351 9.435239 7.674181 5.974063 29 C 6.577238 7.084511 8.321769 6.637826 5.503193 30 C 7.538502 7.999596 9.435861 7.695187 6.303438 31 C 8.912709 9.321959 10.734800 9.000618 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145814 2.576951 34 H 2.761205 1.090013 2.831088 4.230369 3.117172 35 H 2.163892 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744234 39 H 3.755432 3.871271 2.129542 3.635115 4.939404 40 H 5.147263 5.084137 3.426236 5.618054 6.463665 41 H 5.624589 5.710976 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611317 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352776 6.869939 8.599338 6.909119 4.857629 46 H 4.561160 5.220594 6.206733 4.603912 3.709167 47 H 8.296818 8.726539 10.419205 8.650249 6.871340 48 H 7.040625 7.519405 8.571979 6.966028 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287333 6.818537 4.491422 4.968079 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367678 2.385499 8.642317 1.386613 1.385708 24 C 7.910819 7.791058 1.469612 9.261217 9.159366 25 C 4.869841 4.320256 7.246769 5.536081 5.045454 26 C 9.122216 9.148234 2.509675 10.487170 10.513421 27 C 8.110657 7.571621 2.480084 9.410860 8.942288 28 C 10.317353 10.141864 3.778320 11.674591 11.519785 29 C 9.431099 8.739457 3.759510 10.714063 10.099495 30 C 10.461354 9.964246 4.270471 11.783226 11.337534 31 C 11.806501 11.181525 5.699103 13.113768 12.544875 32 H 2.737056 3.849676 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618195 5.466190 5.743631 34 H 2.891706 4.126894 4.774087 4.169122 5.121118 35 H 4.555603 3.838190 4.085088 5.574607 4.989622 36 H 3.359762 2.996231 5.340806 4.140531 3.838753 37 H 4.536605 4.625542 4.294864 5.497348 5.570177 38 H 4.016868 2.900671 4.922066 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662454 4.779951 7.091271 4.347831 5.340083 43 H 7.571433 8.327542 2.219110 8.913144 9.580147 44 H 5.756534 4.869185 7.952470 6.317575 5.499393 45 H 9.245042 9.539779 2.743338 10.612901 10.879461 46 H 7.347871 6.611952 2.666417 8.602743 7.970701 47 H 11.248742 11.171919 4.654450 12.614966 12.548747 48 H 9.771341 8.822315 4.627364 10.999182 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035106 8.843290 0.000000 24 C 7.812737 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589197 7.941004 0.000000 26 C 8.862130 3.026626 11.096588 1.402550 9.064171 27 C 7.970267 3.773519 9.753601 1.402124 7.743870 28 C 9.899353 4.409308 12.200114 2.423995 9.888163 29 C 9.106678 4.955323 10.987201 2.424555 8.688641 30 C 10.014711 5.216018 12.155833 2.801070 9.721328 31 C 11.241174 6.621024 13.425780 4.229721 10.797887 32 H 4.930324 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815492 6.126466 4.642689 3.869749 34 H 2.645209 4.589950 5.111002 6.037933 4.133856 35 H 6.389543 4.861607 5.729208 4.885450 6.511149 36 H 6.128661 5.779460 4.317196 6.388263 6.558665 37 H 6.990751 4.636526 5.931932 5.352009 7.578437 38 H 3.677784 5.656132 5.121141 5.612104 3.142318 39 H 4.678434 7.270160 3.372959 7.412482 4.269608 40 H 4.999992 8.506780 2.161903 9.977065 6.282069 41 H 5.756052 9.426841 2.144175 9.832053 5.514580 42 H 1.081217 6.932735 5.129921 8.201130 3.147973 43 H 7.601872 1.080651 9.814572 2.947167 8.461397 44 H 3.133818 8.477065 6.176576 8.506087 1.081399 45 H 9.018531 2.730276 11.340665 2.164136 9.447404 46 H 7.359832 4.036576 8.847554 2.145799 7.026686 47 H 10.755734 5.070228 13.190912 3.407444 10.804846 48 H 9.430221 5.897189 11.140180 3.408207 8.785298 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805284 6.136963 8.072392 7.515525 8.387992 33 H 5.722975 4.951043 6.823963 6.188713 7.029346 34 H 7.064714 6.497822 8.284424 7.805276 8.616563 35 H 6.221865 4.672635 7.160945 5.858489 7.009827 36 H 7.681658 6.353242 8.739105 7.592263 8.704859 37 H 6.510074 5.542063 7.606035 6.792101 7.733701 38 H 6.935821 5.266503 7.790145 6.342448 7.536062 39 H 8.799225 7.013725 9.684893 8.089075 9.373510 40 H 11.144193 10.235128 12.380566 11.565756 12.578992 41 H 11.211396 9.484437 12.144827 10.563666 11.854741 42 H 9.182153 8.519825 10.299922 9.712298 10.546008 43 H 2.919662 4.319351 4.254878 5.319406 5.297120 44 H 9.628428 8.158921 10.340767 8.982269 10.048104 45 H 1.085005 3.403577 2.130621 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346582 3.260657 0.000000 34 H 9.978177 2.602796 1.779958 0.000000 35 H 8.251228 3.058822 4.252123 4.736964 0.000000 36 H 9.983273 2.498964 4.712836 4.525489 1.776459 37 H 9.042122 2.476301 4.854055 4.871676 1.774444 38 H 8.703390 4.031756 2.589334 3.459933 3.477964 39 H 10.522051 4.307736 4.524260 4.585400 3.528861 40 H 13.936282 4.492662 6.144199 4.648945 6.446962 41 H 12.999038 5.794678 6.597299 6.122057 5.549818 42 H 11.818836 4.889795 3.589302 2.545015 6.822225 43 H 6.631457 5.145561 4.654393 5.370172 5.918750 44 H 11.027755 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837424 5.915350 7.075623 6.690419 46 H 4.597039 5.568306 4.474443 5.998700 3.809649 47 H 2.673509 8.950714 7.707106 9.120074 8.182337 48 H 2.674384 8.044783 6.687202 8.335671 6.072869 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147067 4.691989 2.415591 0.000000 40 H 4.946913 6.145429 6.049638 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392514 7.163947 4.507652 5.346108 4.635668 43 H 6.816073 5.598824 6.649541 8.330694 9.346446 44 H 7.242016 8.324911 3.666386 4.653239 7.098190 45 H 7.995473 6.727398 7.455560 9.302906 11.180912 46 H 5.518107 4.924078 4.365799 5.997853 9.479424 47 H 9.726750 8.522595 8.816968 10.741548 13.283000 48 H 7.835549 7.201529 6.436703 8.065939 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217517 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778461 4.165007 9.283878 0.000000 45 H 11.649221 9.215864 2.257400 10.094241 0.000000 46 H 8.466183 7.973248 4.789502 7.416719 4.295727 47 H 13.195569 11.109023 4.704658 11.264490 2.453954 48 H 10.508270 10.125119 6.341311 8.960189 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469841297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2837 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000528 -0.000002531 -0.000001660 2 9 0.000000377 -0.000001872 -0.000000271 3 9 -0.000000193 0.000001120 0.000000332 4 8 -0.000000232 0.000001140 0.000000513 5 7 0.000000006 -0.000000841 0.000002575 6 7 0.000000195 -0.000000166 -0.000001223 7 7 -0.000000129 0.000000319 0.000003016 8 7 0.000000035 -0.000000960 0.000004421 9 7 -0.000000306 0.000001959 -0.000000615 10 6 -0.000000016 0.000000059 0.000000165 11 6 0.000000077 -0.000000308 -0.000001339 12 6 0.000000178 -0.000001105 0.000001122 13 6 -0.000000046 0.000000337 0.000000204 14 6 -0.000000075 0.000000865 -0.000002246 15 6 0.000000280 -0.000000851 -0.000001325 16 6 0.000000047 -0.000000628 -0.000000103 17 6 -0.000000329 0.000001579 0.000000485 18 6 0.000000152 -0.000000975 -0.000001410 19 6 0.000000079 -0.000000393 -0.000000026 20 6 -0.000000405 0.000001854 0.000000558 21 6 0.000000105 -0.000001402 0.000003239 22 6 0.000000508 -0.000002224 -0.000001669 23 6 -0.000000174 0.000000860 0.000000302 24 6 0.000000122 -0.000000356 -0.000001189 25 6 -0.000000250 0.000000278 0.000004273 26 6 0.000000247 -0.000001050 -0.000001464 27 6 -0.000000161 0.000000953 -0.000000795 28 6 0.000000145 -0.000000443 -0.000001362 29 6 -0.000000196 0.000001554 -0.000000605 30 6 -0.000000055 0.000000870 -0.000000923 31 6 -0.000000437 0.000001390 -0.000000640 32 1 0.000000262 -0.000001093 -0.000001580 33 1 0.000000203 -0.000001172 0.000001170 34 1 0.000000344 -0.000001996 0.000000824 35 1 -0.000000239 0.000001637 -0.000001937 36 1 -0.000000153 0.000001252 -0.000002197 37 1 0.000000019 0.000000562 -0.000003244 38 1 -0.000000302 0.000001260 0.000001498 39 1 -0.000000463 0.000002351 0.000000672 40 1 0.000000240 -0.000001173 -0.000000213 41 1 -0.000000570 0.000002843 0.000000752 42 1 0.000000364 -0.000002392 0.000002924 43 1 0.000000638 -0.000003043 -0.000001811 44 1 -0.000000373 0.000000959 0.000005000 45 1 0.000000458 -0.000002063 -0.000001781 46 1 -0.000000256 0.000001493 -0.000000603 47 1 0.000000237 -0.000001016 -0.000001491 48 1 -0.000000487 0.000002562 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000021 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= -4.14D-11 DEPred=-2.82D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.58771943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13354 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98874 D11 1.09639 -0.00000 0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D13 2.10485 -0.00000 0.00000 -0.00000 -0.00000 2.10485 D14 -2.09319 0.00000 0.00000 -0.00000 -0.00000 -2.09320 D15 -0.03240 -0.00000 0.00000 -0.00000 -0.00000 -0.03240 D16 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D25 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91715 -0.00000 0.00000 -0.00000 -0.00000 -0.91715 D31 1.24912 0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98774 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D34 -0.82147 0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00000 -0.00000 1.22742 D36 1.17938 0.00000 0.00000 -0.00000 -0.00000 1.17938 D37 -2.93754 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98097 D53 2.16579 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 D64 -1.24224 -0.00000 0.00000 -0.00000 -0.00000 -1.24224 D65 -2.17899 -0.00000 0.00000 -0.00000 -0.00000 -2.17899 D66 0.93556 0.00000 0.00000 -0.00000 -0.00000 0.93556 D67 -0.11186 -0.00000 0.00000 -0.00000 -0.00000 -0.11186 D68 3.00270 0.00000 0.00000 -0.00000 -0.00000 3.00270 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04987 -0.00000 0.00000 -0.00000 -0.00000 -3.04987 D90 0.09227 -0.00000 0.00000 -0.00000 -0.00000 0.09227 D91 0.09596 0.00000 0.00000 -0.00000 -0.00000 0.09596 D92 -3.04509 -0.00000 0.00000 -0.00000 -0.00000 -3.04509 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13030 0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.890020D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706900 2.571203 2 9 0 -3.564567 -1.105328 1.741163 3 9 0 -7.000133 -1.093521 -1.430095 4 8 0 -0.861769 0.275500 -1.258424 5 7 0 -2.122312 2.034144 0.721378 6 7 0 1.547176 -1.025368 0.236485 7 7 0 -1.818836 2.733232 -0.392156 8 7 0 -3.501173 3.733165 0.724276 9 7 0 8.640348 0.951384 -1.672342 10 6 0 -1.551567 -0.213996 -0.138216 11 6 0 -0.886394 -1.566800 0.263276 12 6 0 -1.423464 0.801865 1.019800 13 6 0 -3.028292 -0.454895 -0.473746 14 6 0 -0.802936 -2.518177 -0.931507 15 6 0 0.476649 -1.387757 0.874395 16 6 0 -3.962204 -0.885180 0.468901 17 6 0 -3.505771 -0.253401 -1.770221 18 6 0 2.647602 -0.971228 1.061106 19 6 0 -5.297947 -1.106810 0.179760 20 6 0 -4.837863 -0.462816 -2.111790 21 6 0 -3.127370 2.640792 1.370109 22 6 0 2.399824 -1.308846 2.368512 23 6 0 -5.713303 -0.886412 -1.124694 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675522 3.740234 -0.346783 26 6 0 5.121644 -0.596099 1.253099 27 6 0 4.007558 -0.140675 -0.839293 28 6 0 6.330155 -0.206224 0.701566 29 6 0 5.211360 0.250842 -1.402145 30 6 0 6.381976 0.221124 -0.632903 31 6 0 7.627032 0.623669 -1.206348 32 1 0 -1.531037 -2.011385 1.027980 33 1 0 -0.364675 1.030351 1.166981 34 1 0 -1.837372 0.404570 1.946603 35 1 0 -0.144502 -2.104943 -1.696935 36 1 0 -1.792990 -2.678359 -1.366043 37 1 0 -0.405629 -3.485375 -0.613019 38 1 0 -1.054407 1.230741 -1.320741 39 1 0 -2.797406 0.069874 -2.524662 40 1 0 -5.986398 -1.439302 0.947396 41 1 0 -5.196557 -0.303433 -3.122341 42 1 0 -3.542001 2.262147 2.294089 43 1 0 3.082639 -1.341120 3.205488 44 1 0 -2.695542 4.502751 -1.113327 45 1 0 5.102655 -0.931910 2.284654 46 1 0 3.095854 -0.120013 -1.425716 47 1 0 7.237106 -0.232882 1.296036 48 1 0 5.251809 0.581181 -2.434696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065144 3.602270 6.180960 2.932817 0.000000 6 N 2.560107 5.329200 8.708537 3.119299 4.802174 7 N 5.923232 4.725799 6.524354 2.776120 1.349364 8 N 7.145664 4.944602 6.338843 4.780481 2.188135 9 N 9.346872 12.839083 15.775455 9.535113 11.078679 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662759 2.956700 6.379162 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142763 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250720 9.964930 4.387509 5.647986 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651437 21 C 5.946696 3.789755 6.065025 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128626 5.859893 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628527 11.122762 5.182873 6.602930 25 C 7.064424 5.350644 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425153 6.547416 7.725011 27 C 4.970871 8.057692 11.064639 4.905020 6.688860 28 C 6.075239 9.989729 13.528779 7.469766 8.744361 29 C 6.288261 9.420005 12.285303 6.074880 7.840425 30 C 6.762083 10.311614 13.470139 7.270906 8.800229 31 C 8.186767 11.701673 14.729317 8.496098 10.037693 32 H 2.769124 2.337694 6.065939 3.302334 4.099990 33 H 3.271440 3.889746 7.435384 2.588338 2.072547 34 H 3.395930 2.303302 6.348265 3.352709 2.058610 35 H 4.378574 4.951423 6.934973 2.524534 5.185751 36 H 4.785607 3.907384 5.443359 3.099038 5.164636 37 H 3.825310 4.602791 7.062298 3.843018 5.932344 38 H 5.198602 4.597106 6.384811 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322139 3.853685 40 H 6.932522 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448800 42 H 5.850969 3.412642 6.090052 4.873475 2.130944 43 H 2.446807 6.810667 11.100100 6.172384 6.682419 44 H 7.999574 6.352470 7.067397 4.610144 3.128699 45 H 4.432396 8.685977 12.661080 7.041704 7.965014 46 H 4.899612 7.440509 10.142815 3.980854 6.039839 47 H 6.775535 10.845988 14.521415 8.507379 9.647194 48 H 7.111894 9.900030 12.406608 6.233209 8.151660 6 7 8 9 10 6 N 0.000000 7 N 5.084516 0.000000 8 N 6.954667 2.253119 0.000000 9 N 7.606856 10.686832 12.684582 0.000000 10 C 3.225048 2.970197 4.486082 10.372405 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574502 2.424895 3.605097 10.418747 1.545763 13 C 4.665273 3.410806 4.381634 11.814035 1.533405 14 C 3.019223 5.375895 7.007237 10.087730 2.549315 15 C 1.297799 4.884255 6.486096 8.865858 2.552794 16 C 5.516061 4.292826 4.648320 12.914419 2.574927 17 C 5.491363 3.696591 4.702685 12.206117 2.546351 18 C 1.376179 5.981977 7.749335 6.861573 4.432244 19 C 6.845842 5.213177 5.191363 14.210648 3.864400 20 C 6.826389 4.720846 5.237964 13.559324 3.841438 21 C 6.047910 2.196904 1.322916 12.271503 3.592773 22 C 2.313636 6.461948 7.933923 7.770540 4.805817 23 C 7.388280 5.367058 5.445430 14.481185 4.329588 24 C 2.452006 6.698609 8.599591 5.392199 5.541388 25 C 6.393930 1.322884 1.352374 11.729608 4.116152 26 C 3.740936 7.871567 9.663081 4.830547 6.827408 27 C 2.827271 6.512000 8.592579 4.832112 5.603638 28 C 4.874853 8.731706 10.591237 3.508915 7.926338 29 C 4.211896 7.523695 9.620627 3.510231 6.895707 30 C 5.068024 8.580324 10.576057 2.591131 7.960851 31 C 6.462642 9.712754 11.714658 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932832 2.142672 33 H 2.957529 2.728607 4.163989 9.442374 2.158854 34 H 4.052702 3.300425 3.916868 11.098576 2.193349 35 H 2.786641 5.283349 7.156326 9.301362 2.825794 36 H 4.056745 5.498585 6.956649 11.050946 2.763862 37 H 3.253727 6.380987 7.967312 10.130977 3.498647 38 H 3.779314 1.924604 4.053503 9.705150 1.932045 39 H 5.262972 3.549458 4.946775 11.503292 2.706995 40 H 7.578356 6.047563 5.742869 15.050586 4.727331 41 H 7.568411 5.299457 5.827942 13.969145 4.711577 42 H 6.398532 3.226009 2.151714 12.878677 4.001153 43 H 3.357428 7.319005 8.674754 7.741895 5.824657 44 H 7.098080 2.102355 2.148974 11.892313 4.950477 45 H 4.104286 8.276812 9.910779 5.632041 7.117891 46 H 2.445605 5.776108 7.936636 5.652445 4.823381 47 H 5.841746 9.677702 11.461548 3.490392 8.904955 48 H 4.841540 7.667940 9.824906 3.492912 7.224406 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566688 3.637829 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218422 19 C 4.436256 4.400037 2.450182 4.840660 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524049 24 C 4.936318 5.562507 7.038338 5.324941 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141966 26 C 6.165917 6.696802 8.332070 6.600571 4.727168 27 C 5.215387 5.817268 7.052344 5.366738 4.118162 28 C 7.356755 7.825351 9.435239 7.674180 5.974063 29 C 6.577238 7.084513 8.321770 6.637825 5.503193 30 C 7.538502 7.999598 9.435861 7.695186 6.303438 31 C 8.912709 9.321961 10.734801 9.000616 7.713839 32 H 1.094529 2.815318 2.630516 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145814 2.576951 34 H 2.761205 1.090013 2.831088 4.230369 3.117172 35 H 2.163891 4.179225 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777450 3.744234 39 H 3.755432 3.871270 2.129542 3.635115 4.939404 40 H 5.147264 5.084137 3.426236 5.618054 6.463665 41 H 5.624590 5.710976 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384234 5.611317 43 H 4.945782 5.447438 7.187881 5.796368 3.496763 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352776 6.869938 8.599338 6.909120 4.857629 46 H 4.561160 5.220597 6.206735 4.603911 3.709167 47 H 8.296818 8.726539 10.419205 8.650249 6.871339 48 H 7.040625 7.519408 8.571980 6.966027 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811437 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287332 6.818538 4.491420 4.968077 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910819 7.791058 1.469612 9.261217 9.159366 25 C 4.869841 4.320256 7.246769 5.536081 5.045453 26 C 9.122216 9.148234 2.509675 10.487171 10.513421 27 C 8.110658 7.571621 2.480084 9.410861 8.942288 28 C 10.317353 10.141864 3.778320 11.674592 11.519785 29 C 9.431100 8.739457 3.759510 10.714064 10.099495 30 C 10.461355 9.964246 4.270471 11.783226 11.337534 31 C 11.806502 11.181525 5.699103 13.113769 12.544875 32 H 2.737056 3.849676 4.306280 3.965771 4.815737 33 H 4.135068 4.487946 3.618195 5.466190 5.743631 34 H 2.891706 4.126894 4.774088 4.169122 5.121118 35 H 4.555602 3.838190 4.085088 5.574607 4.989622 36 H 3.359762 2.996231 5.340806 4.140531 3.838753 37 H 4.536605 4.625542 4.294864 5.497348 5.570177 38 H 4.016868 2.900671 4.922066 5.071812 4.220004 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662452 4.779949 7.091272 4.347828 5.340080 43 H 7.571433 8.327542 2.219110 8.913144 9.580147 44 H 5.756534 4.869185 7.952470 6.317575 5.499393 45 H 9.245042 9.539779 2.743337 10.612901 10.879461 46 H 7.347873 6.611953 2.666417 8.602744 7.970701 47 H 11.248742 11.171919 4.654450 12.614966 12.548747 48 H 9.771342 8.822316 4.627364 10.999183 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035103 8.843290 0.000000 24 C 7.812740 2.537657 9.795540 0.000000 25 C 2.088218 7.656707 5.589196 7.941005 0.000000 26 C 8.862132 3.026625 11.096588 1.402550 9.064171 27 C 7.970271 3.773519 9.753601 1.402124 7.743874 28 C 9.899355 4.409308 12.200114 2.423995 9.888164 29 C 9.106683 4.955322 10.987202 2.424555 8.688645 30 C 10.014715 5.216017 12.155833 2.801070 9.721330 31 C 11.241178 6.621024 13.425780 4.229721 10.797891 32 H 4.930323 4.212156 4.836416 5.685530 6.023366 33 H 3.204257 3.815491 6.126466 4.642691 3.869749 34 H 2.645209 4.589949 5.111002 6.037935 4.133856 35 H 6.389543 4.861607 5.729208 4.885450 6.511149 36 H 6.128660 5.779460 4.317196 6.388263 6.558665 37 H 6.990750 4.636526 5.931932 5.352008 7.578437 38 H 3.677784 5.656130 5.121141 5.612104 3.142318 39 H 4.678433 7.270160 3.372959 7.412481 4.269608 40 H 4.999990 8.506780 2.161903 9.977065 6.282069 41 H 5.756049 9.426841 2.144175 9.832053 5.514579 42 H 1.081217 6.932735 5.129918 8.201133 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461395 44 H 3.133818 8.477064 6.176576 8.506088 1.081399 45 H 9.018531 2.730276 11.340665 2.164136 9.447403 46 H 7.359836 4.036576 8.847555 2.145799 7.026690 47 H 10.755736 5.070228 13.190912 3.407444 10.804846 48 H 9.430226 5.897189 11.140180 3.408207 8.785304 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136962 8.072392 7.515524 8.387992 33 H 5.722975 4.951046 6.823964 6.188716 7.029348 34 H 7.064715 6.497824 8.284425 7.805279 8.616565 35 H 6.221865 4.672634 7.160945 5.858488 7.009826 36 H 7.681658 6.353241 8.739105 7.592262 8.704859 37 H 6.510074 5.542061 7.606035 6.792099 7.733700 38 H 6.935820 5.266504 7.790145 6.342450 7.536063 39 H 8.799224 7.013725 9.684893 8.089075 9.373510 40 H 11.144194 10.235129 12.380566 11.565757 12.578992 41 H 11.211396 9.484437 12.144827 10.563666 11.854741 42 H 9.182155 8.519829 10.299925 9.712303 10.546012 43 H 2.919661 4.319351 4.254877 5.319406 5.297120 44 H 9.628428 8.158924 10.340768 8.982274 10.048107 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346584 3.260656 0.000000 34 H 9.978179 2.602796 1.779958 0.000000 35 H 8.251227 3.058822 4.252124 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525488 1.776459 37 H 9.042120 2.476301 4.854056 4.871676 1.774444 38 H 8.703391 4.031756 2.589334 3.459932 3.477964 39 H 10.522051 4.307737 4.524260 4.585400 3.528861 40 H 13.936282 4.492662 6.144199 4.648945 6.446962 41 H 12.999038 5.794679 6.597299 6.122057 5.549818 42 H 11.818840 4.889794 3.589303 2.545015 6.822224 43 H 6.631456 5.145561 4.654391 5.370171 5.918751 44 H 11.027758 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837424 5.915349 7.075622 6.690419 46 H 4.597039 5.568306 4.474447 5.998703 3.809647 47 H 2.673509 8.950714 7.707107 9.120074 8.182337 48 H 2.674384 8.044783 6.687206 8.335674 6.072868 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147068 4.691989 2.415591 0.000000 40 H 4.946912 6.145429 6.049638 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392512 7.163946 4.507652 5.346106 4.635665 43 H 6.816073 5.598825 6.649539 8.330693 9.346446 44 H 7.242017 8.324911 3.666387 4.653240 7.098190 45 H 7.995473 6.727398 7.455558 9.302906 11.180912 46 H 5.518106 4.924075 4.365801 5.997854 9.479424 47 H 9.726750 8.522594 8.816967 10.741547 13.283000 48 H 7.835548 7.201527 6.436706 8.065940 11.908745 41 42 43 44 45 41 H 0.000000 42 H 6.217514 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778461 4.165007 9.283876 0.000000 45 H 11.649221 9.215865 2.257399 10.094240 0.000000 46 H 8.466183 7.973252 4.789501 7.416724 4.295727 47 H 13.195568 11.109025 4.704657 11.264490 2.453954 48 H 10.508270 10.125124 6.341310 8.960195 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469903160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2658 656. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1359 242. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 1 cycles NFock= 1 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 0.000000520 -0.000002569 -0.000001621 2 9 0.000000343 -0.000001817 -0.000000474 3 9 -0.000000310 0.000001109 0.000000297 4 8 -0.000000209 0.000001148 0.000000490 5 7 -0.000000106 -0.000000878 0.000002714 6 7 0.000000335 -0.000000065 -0.000001129 7 7 -0.000000115 0.000000121 0.000002961 8 7 0.000000172 -0.000000931 0.000004459 9 7 -0.000000235 0.000002050 -0.000000634 10 6 -0.000000103 0.000000055 0.000000149 11 6 -0.000000027 -0.000000305 -0.000001333 12 6 0.000000132 -0.000001040 0.000001109 13 6 -0.000000185 0.000000273 0.000000317 14 6 -0.000000086 0.000000837 -0.000002238 15 6 0.000000235 -0.000000873 -0.000001373 16 6 0.000000129 -0.000000635 -0.000000047 17 6 -0.000000191 0.000001568 0.000000602 18 6 0.000000093 -0.000000972 -0.000001464 19 6 0.000000246 -0.000000356 0.000000068 20 6 -0.000000421 0.000001865 0.000000441 21 6 0.000000262 -0.000001369 0.000003171 22 6 0.000000574 -0.000002251 -0.000001747 23 6 -0.000000166 0.000000843 0.000000387 24 6 0.000000118 -0.000000378 -0.000001140 25 6 -0.000000455 0.000000390 0.000004286 26 6 0.000000244 -0.000001101 -0.000001503 27 6 -0.000000166 0.000000975 -0.000000755 28 6 0.000000140 -0.000000478 -0.000001373 29 6 -0.000000205 0.000001607 -0.000000594 30 6 0.000000020 0.000000888 -0.000000933 31 6 -0.000000577 0.000001305 -0.000000587 32 1 0.000000271 -0.000001080 -0.000001587 33 1 0.000000219 -0.000001178 0.000001164 34 1 0.000000356 -0.000001996 0.000000820 35 1 -0.000000219 0.000001647 -0.000001954 36 1 -0.000000145 0.000001261 -0.000002194 37 1 0.000000018 0.000000563 -0.000003239 38 1 -0.000000299 0.000001255 0.000001477 39 1 -0.000000462 0.000002344 0.000000639 40 1 0.000000223 -0.000001163 -0.000000229 41 1 -0.000000583 0.000002838 0.000000723 42 1 0.000000389 -0.000002372 0.000002920 43 1 0.000000628 -0.000003058 -0.000001810 44 1 -0.000000358 0.000000940 0.000004981 45 1 0.000000472 -0.000002088 -0.000001812 46 1 -0.000000252 0.000001517 -0.000000598 47 1 0.000000232 -0.000001037 -0.000001504 48 1 -0.000000498 0.000002592 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000090 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= 5.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.09149339D-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: 0.00967 0.99033 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 -0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 A41 2.15814 0.00000 -0.00000 0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 -0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 0.00000 -0.00000 0.00000 -0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 0.00000 -0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08527 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 0.00000 2.07281 A72 2.10957 -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 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.576631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706901 2.571202 2 9 0 -3.564567 -1.105327 1.741164 3 9 0 -7.000134 -1.093520 -1.430094 4 8 0 -0.861769 0.275499 -1.258425 5 7 0 -2.122311 2.034144 0.721377 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818835 2.733231 -0.392158 8 7 0 -3.501170 3.733165 0.724275 9 7 0 8.640347 0.951387 -1.672340 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566801 0.263276 12 6 0 -1.423463 0.801865 1.019799 13 6 0 -3.028292 -0.454896 -0.473746 14 6 0 -0.802936 -2.518178 -0.931507 15 6 0 0.476649 -1.387758 0.874395 16 6 0 -3.962204 -0.885180 0.468902 17 6 0 -3.505771 -0.253402 -1.770221 18 6 0 2.647601 -0.971228 1.061106 19 6 0 -5.297947 -1.106809 0.179761 20 6 0 -4.837864 -0.462817 -2.111789 21 6 0 -3.127368 2.640793 1.370108 22 6 0 2.399824 -1.308847 2.368512 23 6 0 -5.713304 -0.886412 -1.124693 24 6 0 3.942195 -0.567592 0.494657 25 6 0 -2.675520 3.740234 -0.346784 26 6 0 5.121644 -0.596100 1.253099 27 6 0 4.007558 -0.140672 -0.839292 28 6 0 6.330155 -0.206225 0.701566 29 6 0 5.211359 0.250846 -1.402143 30 6 0 6.381975 0.221126 -0.632902 31 6 0 7.627031 0.623672 -1.206347 32 1 0 -1.531038 -2.011385 1.027980 33 1 0 -0.364674 1.030350 1.166980 34 1 0 -1.837372 0.404570 1.946602 35 1 0 -0.144502 -2.104944 -1.696935 36 1 0 -1.792990 -2.678360 -1.366043 37 1 0 -0.405630 -3.485376 -0.613019 38 1 0 -1.054407 1.230740 -1.320743 39 1 0 -2.797407 0.069872 -2.524662 40 1 0 -5.986398 -1.439301 0.947398 41 1 0 -5.196558 -0.303434 -3.122340 42 1 0 -3.541999 2.262149 2.294089 43 1 0 3.082639 -1.341122 3.205488 44 1 0 -2.695540 4.502750 -1.113329 45 1 0 5.102655 -0.931914 2.284653 46 1 0 3.095853 -0.120009 -1.425714 47 1 0 7.237107 -0.232884 1.296036 48 1 0 5.251807 0.581187 -2.434694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065145 3.602270 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708537 3.119299 4.802173 7 N 5.923233 4.725799 6.524354 2.776120 1.349364 8 N 7.145665 4.944603 6.338844 4.780481 2.188135 9 N 9.346872 12.839082 15.775455 9.535113 11.078676 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662760 2.956700 6.379162 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829401 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250720 9.964930 4.387509 5.647986 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651437 21 C 5.946696 3.789755 6.065026 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128627 5.859893 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628527 11.122762 5.182873 6.602929 25 C 7.064425 5.350644 6.575790 4.015616 2.087523 26 C 4.701110 8.714802 12.425153 6.547417 7.725011 27 C 4.970871 8.057691 11.064639 4.905019 6.688857 28 C 6.075239 9.989728 13.528779 7.469766 8.744360 29 C 6.288261 9.420004 12.285303 6.074879 7.840422 30 C 6.762083 10.311613 13.470139 7.270906 8.800227 31 C 8.186767 11.701672 14.729317 8.496098 10.037691 32 H 2.769124 2.337694 6.065939 3.302334 4.099990 33 H 3.271441 3.889746 7.435384 2.588338 2.072547 34 H 3.395931 2.303302 6.348265 3.352709 2.058610 35 H 4.378574 4.951424 6.934974 2.524534 5.185751 36 H 4.785607 3.907384 5.443359 3.099038 5.164636 37 H 3.825309 4.602791 7.062298 3.843018 5.932344 38 H 5.198603 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853685 40 H 6.932522 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448801 42 H 5.850970 3.412643 6.090054 4.873475 2.130944 43 H 2.446807 6.810667 11.100100 6.172384 6.682419 44 H 7.999575 6.352470 7.067398 4.610144 3.128699 45 H 4.432396 8.685976 12.661080 7.041705 7.965015 46 H 4.899612 7.440508 10.142814 3.980852 6.039835 47 H 6.775535 10.845987 14.521415 8.507380 9.647194 48 H 7.111894 9.900029 12.406608 6.233207 8.151656 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606856 10.686830 12.684578 0.000000 10 C 3.225047 2.970197 4.486082 10.372404 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574501 2.424895 3.605097 10.418745 1.545763 13 C 4.665273 3.410806 4.381635 11.814034 1.533405 14 C 3.019223 5.375895 7.007237 10.087731 2.549315 15 C 1.297799 4.884255 6.486096 8.865858 2.552794 16 C 5.516061 4.292826 4.648320 12.914418 2.574927 17 C 5.491363 3.696591 4.702686 12.206117 2.546351 18 C 1.376179 5.981977 7.749334 6.861573 4.432244 19 C 6.845842 5.213177 5.191363 14.210647 3.864400 20 C 6.826389 4.720846 5.237965 13.559324 3.841438 21 C 6.047909 2.196904 1.322916 12.271500 3.592773 22 C 2.313636 6.461949 7.933923 7.770540 4.805817 23 C 7.388279 5.367058 5.445430 14.481185 4.329588 24 C 2.452006 6.698607 8.599589 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729605 4.116152 26 C 3.740936 7.871567 9.663080 4.830547 6.827408 27 C 2.827271 6.511996 8.592576 4.832112 5.603637 28 C 4.874853 8.731705 10.591236 3.508915 7.926338 29 C 4.211896 7.523692 9.620623 3.510231 6.895706 30 C 5.068024 8.580322 10.576054 2.591131 7.960850 31 C 6.462642 9.712751 11.714654 1.162478 9.278430 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957528 2.728607 4.163989 9.442372 2.158854 34 H 4.052701 3.300425 3.916868 11.098574 2.193349 35 H 2.786641 5.283348 7.156326 9.301363 2.825795 36 H 4.056745 5.498585 6.956649 11.050946 2.763861 37 H 3.253727 6.380987 7.967312 10.130979 3.498647 38 H 3.779314 1.924604 4.053503 9.705149 1.932045 39 H 5.262973 3.549458 4.946776 11.503293 2.706995 40 H 7.578356 6.047563 5.742869 15.050585 4.727331 41 H 7.568411 5.299457 5.827944 13.969146 4.711577 42 H 6.398531 3.226009 2.151714 12.878673 4.001153 43 H 3.357428 7.319006 8.674754 7.741895 5.824657 44 H 7.098079 2.102355 2.148974 11.892309 4.950477 45 H 4.104286 8.276813 9.910780 5.632041 7.117891 46 H 2.445605 5.776103 7.936631 5.652445 4.823380 47 H 5.841746 9.677702 11.461547 3.490392 8.904955 48 H 4.841541 7.667935 9.824901 3.492912 7.224405 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566688 3.637829 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218422 19 C 4.436256 4.400037 2.450182 4.840661 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524049 24 C 4.936318 5.562506 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165917 6.696802 8.332070 6.600571 4.727168 27 C 5.215387 5.817265 7.052343 5.366739 4.118162 28 C 7.356755 7.825350 9.435239 7.674181 5.974063 29 C 6.577238 7.084511 8.321770 6.637827 5.503193 30 C 7.538502 7.999596 9.435861 7.695187 6.303438 31 C 8.912709 9.321959 10.734800 9.000617 7.713839 32 H 1.094529 2.815318 2.630516 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145814 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117172 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777450 3.744234 39 H 3.755432 3.871271 2.129542 3.635115 4.939404 40 H 5.147264 5.084137 3.426236 5.618055 6.463665 41 H 5.624590 5.710976 3.426277 5.385978 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611317 43 H 4.945782 5.447438 7.187881 5.796368 3.496763 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352775 6.869939 8.599338 6.909119 4.857629 46 H 4.561160 5.220593 6.206734 4.603913 3.709167 47 H 8.296818 8.726539 10.419205 8.650249 6.871339 48 H 7.040626 7.519405 8.571979 6.966029 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287332 6.818537 4.491421 4.968078 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910819 7.791059 1.469612 9.261217 9.159366 25 C 4.869841 4.320256 7.246769 5.536081 5.045454 26 C 9.122216 9.148234 2.509675 10.487170 10.513422 27 C 8.110657 7.571621 2.480084 9.410861 8.942288 28 C 10.317353 10.141864 3.778320 11.674591 11.519786 29 C 9.431099 8.739457 3.759510 10.714064 10.099495 30 C 10.461354 9.964246 4.270471 11.783226 11.337534 31 C 11.806501 11.181525 5.699103 13.113768 12.544876 32 H 2.737056 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487946 3.618194 5.466190 5.743631 34 H 2.891706 4.126894 4.774087 4.169122 5.121118 35 H 4.555603 3.838191 4.085088 5.574608 4.989622 36 H 3.359763 2.996231 5.340806 4.140532 3.838753 37 H 4.536605 4.625542 4.294864 5.497348 5.570177 38 H 4.016868 2.900671 4.922066 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410465 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662453 4.779950 7.091271 4.347829 5.340081 43 H 7.571432 8.327542 2.219110 8.913144 9.580147 44 H 5.756534 4.869185 7.952469 6.317575 5.499393 45 H 9.245042 9.539779 2.743337 10.612901 10.879461 46 H 7.347872 6.611953 2.666417 8.602743 7.970701 47 H 11.248742 11.171919 4.654450 12.614966 12.548747 48 H 9.771341 8.822315 4.627364 10.999182 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812738 2.537657 9.795540 0.000000 25 C 2.088218 7.656708 5.589197 7.941004 0.000000 26 C 8.862131 3.026625 11.096588 1.402550 9.064171 27 C 7.970267 3.773519 9.753601 1.402124 7.743870 28 C 9.899354 4.409307 12.200114 2.423995 9.888163 29 C 9.106679 4.955322 10.987202 2.424555 8.688641 30 C 10.014711 5.216017 12.155833 2.801070 9.721328 31 C 11.241174 6.621023 13.425780 4.229721 10.797888 32 H 4.930323 4.212156 4.836416 5.685530 6.023366 33 H 3.204257 3.815491 6.126466 4.642689 3.869749 34 H 2.645209 4.589949 5.111002 6.037933 4.133856 35 H 6.389543 4.861607 5.729209 4.885450 6.511149 36 H 6.128660 5.779460 4.317197 6.388263 6.558665 37 H 6.990751 4.636526 5.931932 5.352009 7.578437 38 H 3.677784 5.656131 5.121141 5.612104 3.142318 39 H 4.678434 7.270160 3.372959 7.412482 4.269609 40 H 4.999991 8.506780 2.161903 9.977065 6.282069 41 H 5.756050 9.426841 2.144175 9.832053 5.514580 42 H 1.081217 6.932734 5.129919 8.201131 3.147972 43 H 7.601871 1.080651 9.814572 2.947166 8.461395 44 H 3.133818 8.477064 6.176576 8.506087 1.081399 45 H 9.018531 2.730276 11.340665 2.164136 9.447404 46 H 7.359832 4.036576 8.847555 2.145799 7.026685 47 H 10.755735 5.070228 13.190912 3.407444 10.804846 48 H 9.430221 5.897188 11.140180 3.408207 8.785298 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072392 7.515525 8.387992 33 H 5.722975 4.951043 6.823963 6.188713 7.029345 34 H 7.064714 6.497822 8.284424 7.805276 8.616563 35 H 6.221865 4.672635 7.160945 5.858490 7.009827 36 H 7.681658 6.353242 8.739105 7.592263 8.704859 37 H 6.510074 5.542064 7.606035 6.792101 7.733702 38 H 6.935821 5.266503 7.790145 6.342448 7.536062 39 H 8.799225 7.013725 9.684894 8.089075 9.373510 40 H 11.144193 10.235128 12.380566 11.565756 12.578992 41 H 11.211397 9.484437 12.144827 10.563667 11.854742 42 H 9.182154 8.519825 10.299923 9.712299 10.546009 43 H 2.919661 4.319351 4.254877 5.319406 5.297120 44 H 9.628428 8.158921 10.340767 8.982269 10.048105 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346582 3.260657 0.000000 34 H 9.978177 2.602796 1.779958 0.000000 35 H 8.251228 3.058822 4.252123 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525489 1.776459 37 H 9.042122 2.476301 4.854055 4.871675 1.774444 38 H 8.703390 4.031756 2.589334 3.459932 3.477964 39 H 10.522051 4.307736 4.524260 4.585400 3.528861 40 H 13.936282 4.492662 6.144199 4.648945 6.446962 41 H 12.999039 5.794679 6.597299 6.122057 5.549819 42 H 11.818836 4.889795 3.589303 2.545015 6.822225 43 H 6.631456 5.145561 4.654392 5.370171 5.918750 44 H 11.027755 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837424 5.915350 7.075623 6.690418 46 H 4.597039 5.568306 4.474442 5.998700 3.809650 47 H 2.673509 8.950714 7.707106 9.120073 8.182336 48 H 2.674384 8.044783 6.687202 8.335671 6.072870 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147067 4.691989 2.415591 0.000000 40 H 4.946913 6.145429 6.049638 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163946 4.507652 5.346106 4.635666 43 H 6.816073 5.598824 6.649540 8.330694 9.346445 44 H 7.242016 8.324911 3.666387 4.653240 7.098190 45 H 7.995472 6.727397 7.455559 9.302906 11.180912 46 H 5.518107 4.924079 4.365798 5.997854 9.479424 47 H 9.726750 8.522594 8.816968 10.741548 13.282999 48 H 7.835549 7.201530 6.436703 8.065940 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778462 4.165007 9.283877 0.000000 45 H 11.649221 9.215865 2.257399 10.094241 0.000000 46 H 8.466183 7.973248 4.789501 7.416718 4.295727 47 H 13.195569 11.109024 4.704657 11.264490 2.453954 48 H 10.508271 10.125119 6.341310 8.960189 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470155888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2044 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 1 cycles NFock= 1 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 0.000000565 -0.000002456 -0.000001850 2 9 0.000000399 -0.000001891 -0.000000217 3 9 -0.000000164 0.000001114 0.000000333 4 8 -0.000000272 0.000001202 0.000000528 5 7 0.000000132 -0.000000771 0.000002347 6 7 -0.000000101 -0.000000242 -0.000001243 7 7 -0.000000207 0.000000398 0.000003136 8 7 -0.000000103 -0.000000806 0.000004410 9 7 -0.000000445 0.000001883 -0.000000562 10 6 0.000000049 0.000000049 0.000000185 11 6 0.000000181 -0.000000313 -0.000001243 12 6 0.000000182 -0.000001110 0.000001155 13 6 0.000000017 0.000000373 0.000000147 14 6 -0.000000069 0.000000878 -0.000002222 15 6 0.000000147 -0.000000869 -0.000001342 16 6 0.000000081 -0.000000631 -0.000000079 17 6 -0.000000403 0.000001592 0.000000430 18 6 0.000000322 -0.000000960 -0.000001301 19 6 -0.000000010 -0.000000423 -0.000000046 20 6 -0.000000365 0.000001858 0.000000604 21 6 0.000000098 -0.000001515 0.000003309 22 6 0.000000465 -0.000002266 -0.000001545 23 6 -0.000000181 0.000000884 0.000000202 24 6 0.000000131 -0.000000331 -0.000001237 25 6 -0.000000063 0.000000074 0.000004211 26 6 0.000000270 -0.000001023 -0.000001398 27 6 -0.000000162 0.000000934 -0.000000835 28 6 0.000000133 -0.000000474 -0.000001181 29 6 -0.000000366 0.000001512 -0.000000711 30 6 -0.000000256 0.000000801 -0.000000840 31 6 0.000000105 0.000001586 -0.000000879 32 1 0.000000266 -0.000001083 -0.000001611 33 1 0.000000143 -0.000001170 0.000001163 34 1 0.000000341 -0.000001999 0.000000833 35 1 -0.000000245 0.000001632 -0.000001951 36 1 -0.000000155 0.000001245 -0.000002207 37 1 0.000000017 0.000000570 -0.000003261 38 1 -0.000000286 0.000001223 0.000001492 39 1 -0.000000478 0.000002346 0.000000702 40 1 0.000000237 -0.000001184 -0.000000195 41 1 -0.000000558 0.000002841 0.000000781 42 1 0.000000319 -0.000002420 0.000002996 43 1 0.000000671 -0.000003038 -0.000001795 44 1 -0.000000391 0.000000987 0.000005002 45 1 0.000000459 -0.000002046 -0.000001770 46 1 -0.000000269 0.000001481 -0.000000616 47 1 0.000000278 -0.000000996 -0.000001485 48 1 -0.000000460 0.000002555 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000056 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.46D-11 DEPred=-3.58D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 4.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.72102665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63085 0.36915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 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3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 0.00000 -0.00094 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 0.000004 0.000004 NO Predicted change in Energy=-4.432837D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706908 2.571200 2 9 0 -3.564566 -1.105327 1.741164 3 9 0 -7.000135 -1.093520 -1.430091 4 8 0 -0.861770 0.275497 -1.258427 5 7 0 -2.122309 2.034144 0.721376 6 7 0 1.547175 -1.025369 0.236484 7 7 0 -1.818836 2.733228 -0.392162 8 7 0 -3.501163 3.733169 0.724279 9 7 0 8.640346 0.951392 -1.672337 10 6 0 -1.551567 -0.213997 -0.138218 11 6 0 -0.886395 -1.566802 0.263274 12 6 0 -1.423461 0.801864 1.019797 13 6 0 -3.028293 -0.454896 -0.473746 14 6 0 -0.802937 -2.518179 -0.931509 15 6 0 0.476648 -1.387760 0.874393 16 6 0 -3.962204 -0.885179 0.468903 17 6 0 -3.505773 -0.253403 -1.770220 18 6 0 2.647601 -0.971230 1.061106 19 6 0 -5.297947 -1.106808 0.179763 20 6 0 -4.837866 -0.462817 -2.111788 21 6 0 -3.127360 2.640797 1.370111 22 6 0 2.399823 -1.308853 2.368511 23 6 0 -5.713305 -0.886412 -1.124691 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675519 3.740234 -0.346785 26 6 0 5.121642 -0.596095 1.253101 27 6 0 4.007558 -0.140676 -0.839292 28 6 0 6.330153 -0.206218 0.701569 29 6 0 5.211359 0.250843 -1.402143 30 6 0 6.381974 0.221128 -0.632900 31 6 0 7.627030 0.623676 -1.206345 32 1 0 -1.531039 -2.011387 1.027978 33 1 0 -0.364672 1.030349 1.166977 34 1 0 -1.837369 0.404570 1.946601 35 1 0 -0.144503 -2.104945 -1.696937 36 1 0 -1.792991 -2.678360 -1.366046 37 1 0 -0.405632 -3.485377 -0.613022 38 1 0 -1.054408 1.230738 -1.320746 39 1 0 -2.797409 0.069872 -2.524663 40 1 0 -5.986398 -1.439299 0.947400 41 1 0 -5.196561 -0.303434 -3.122339 42 1 0 -3.541987 2.262155 2.294095 43 1 0 3.082638 -1.341131 3.205486 44 1 0 -2.695540 4.502749 -1.113331 45 1 0 5.102652 -0.931905 2.284657 46 1 0 3.095854 -0.120017 -1.425716 47 1 0 7.237104 -0.232873 1.296041 48 1 0 5.251808 0.581181 -2.434695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602953 4.267239 6.291518 0.000000 5 N 5.065148 3.602270 6.180961 2.932817 0.000000 6 N 2.560106 5.329198 8.708537 3.119299 4.802171 7 N 5.923237 4.725797 6.524351 2.776119 1.349364 8 N 7.145666 4.944605 6.338852 4.780483 2.188135 9 N 9.346872 12.839080 15.775456 9.535113 11.078671 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361549 2.389612 3.834599 12 C 3.662762 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905932 14 C 3.915660 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017732 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459972 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964930 4.387510 5.647984 19 C 6.529319 2.332935 2.342915 4.864034 4.499289 20 C 7.394560 4.108449 2.353275 4.133119 4.651439 21 C 5.946697 3.789759 6.065034 4.199614 1.341273 22 C 1.711199 6.000743 10.140757 5.128629 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976587 7.628525 11.122762 5.182874 6.602926 25 C 7.064428 5.350644 6.575791 4.015616 2.087523 26 C 4.701110 8.714799 12.425153 6.547417 7.725005 27 C 4.970871 8.057690 11.064640 4.905021 6.688856 28 C 6.075240 9.989726 13.528779 7.469766 8.744354 29 C 6.288262 9.420002 12.285304 6.074880 7.840420 30 C 6.762083 10.311611 13.470140 7.270906 8.800223 31 C 8.186767 11.701670 14.729318 8.496098 10.037686 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271445 3.889746 7.435385 2.588338 2.072547 34 H 3.395932 2.303302 6.348265 3.352709 2.058610 35 H 4.378573 4.951425 6.934976 2.524533 5.185750 36 H 4.785606 3.907386 5.443360 3.099036 5.164636 37 H 3.825307 4.602792 7.062298 3.843017 5.932344 38 H 5.198607 4.597106 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853685 40 H 6.932520 2.570384 2.607621 5.836781 5.200681 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850969 3.412650 6.090066 4.873478 2.130944 43 H 2.446807 6.810665 11.100099 6.172387 6.682421 44 H 7.999578 6.352469 7.067397 4.610143 3.128699 45 H 4.432396 8.685973 12.661079 7.041704 7.965008 46 H 4.899612 7.440508 10.142816 3.980855 6.039837 47 H 6.775535 10.845984 14.521414 8.507379 9.647186 48 H 7.111894 9.900028 12.406610 6.233209 8.151656 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606857 10.686828 12.684569 0.000000 10 C 3.225047 2.970195 4.486084 10.372403 0.000000 11 C 2.493216 4.448517 5.927836 10.042245 1.560042 12 C 3.574498 2.424895 3.605097 10.418741 1.545763 13 C 4.665273 3.410803 4.381639 11.814034 1.533405 14 C 3.019224 5.375893 7.007240 10.087733 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292823 4.648325 12.914417 2.574927 17 C 5.491364 3.696588 4.702691 12.206118 2.546351 18 C 1.376179 5.981978 7.749330 6.861573 4.432244 19 C 6.845841 5.213175 5.191369 14.210647 3.864400 20 C 6.826389 4.720843 5.237972 13.559325 3.841438 21 C 6.047905 2.196904 1.322916 12.271491 3.592775 22 C 2.313636 6.461952 7.933922 7.770540 4.805818 23 C 7.388279 5.367055 5.445438 14.481186 4.329588 24 C 2.452006 6.698607 8.599584 5.392199 5.541388 25 C 6.393927 1.322884 1.352374 11.729600 4.116152 26 C 3.740936 7.871564 9.663071 4.830547 6.827407 27 C 2.827271 6.511998 8.592574 4.832112 5.603637 28 C 4.874853 8.731702 10.591226 3.508915 7.926337 29 C 4.211896 7.523693 9.620620 3.510231 6.895706 30 C 5.068024 8.580320 10.576047 2.591131 7.960849 31 C 6.462643 9.712750 11.714647 1.162478 9.278429 32 H 3.327776 4.960947 6.080588 10.932833 2.142672 33 H 2.957524 2.728609 4.163988 9.442367 2.158854 34 H 4.052698 3.300425 3.916868 11.098570 2.193349 35 H 2.786642 5.283347 7.156328 9.301364 2.825795 36 H 4.056746 5.498582 6.956653 11.050947 2.763861 37 H 3.253729 6.380986 7.967314 10.130982 3.498647 38 H 3.779314 1.924603 4.053504 9.705149 1.932045 39 H 5.262973 3.549455 4.946781 11.503294 2.706995 40 H 7.578355 6.047560 5.742875 15.050584 4.727331 41 H 7.568411 5.299454 5.827951 13.969148 4.711577 42 H 6.398527 3.226009 2.151714 12.878662 4.001156 43 H 3.357428 7.319011 8.674754 7.741895 5.824658 44 H 7.098078 2.102355 2.148974 11.892306 4.950476 45 H 4.104286 8.276809 9.910769 5.632042 7.117889 46 H 2.445604 5.776108 7.936634 5.652445 4.823381 47 H 5.841746 9.677698 11.461535 3.490393 8.904953 48 H 4.841540 7.667938 9.824900 3.492912 7.224405 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822147 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218422 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936318 5.562503 7.038338 5.324943 3.581465 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165917 6.696797 8.332069 6.600573 4.727169 27 C 5.215387 5.817264 7.052344 5.366738 4.118162 28 C 7.356756 7.825346 9.435238 7.674183 5.974063 29 C 6.577238 7.084509 8.321770 6.637826 5.503193 30 C 7.538502 7.999593 9.435861 7.695188 6.303438 31 C 8.912709 9.321956 10.734800 9.000619 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084137 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083042 2.871313 3.912441 6.384239 5.611316 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352776 6.869933 8.599337 6.909123 4.857630 46 H 4.561160 5.220594 6.206735 4.603910 3.709166 47 H 8.296819 8.726533 10.419203 8.650252 6.871340 48 H 7.040625 7.519404 8.571980 6.966027 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287339 6.818533 4.491428 4.968085 22 C 6.653074 7.288287 1.372841 8.005442 8.554122 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261216 9.159367 25 C 4.869841 4.320257 7.246768 5.536081 5.045455 26 C 9.122214 9.148235 2.509675 10.487169 10.513422 27 C 8.110657 7.571623 2.480084 9.410861 8.942289 28 C 10.317351 10.141864 3.778320 11.674590 11.519786 29 C 9.431099 8.739459 3.759510 10.714064 10.099497 30 C 10.461353 9.964247 4.270471 11.783225 11.337535 31 C 11.806500 11.181526 5.699103 13.113768 12.544877 32 H 2.737055 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891707 4.126894 4.774084 4.169122 5.121119 35 H 4.555604 3.838192 4.085088 5.574609 4.989624 36 H 3.359764 2.996230 5.340806 4.140533 3.838753 37 H 4.536605 4.625542 4.294865 5.497348 5.570176 38 H 4.016867 2.900670 4.922068 5.071811 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662462 4.779958 7.091265 4.347840 5.340092 43 H 7.571432 8.327543 2.219110 8.913143 9.580147 44 H 5.756533 4.869184 7.952470 6.317574 5.499393 45 H 9.245040 9.539779 2.743338 10.612899 10.879461 46 H 7.347872 6.611955 2.666417 8.602744 7.970703 47 H 11.248740 11.171919 4.654450 12.614965 12.548747 48 H 9.771341 8.822317 4.627364 10.999183 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035112 8.843289 0.000000 24 C 7.812732 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589198 7.941002 0.000000 26 C 8.862121 3.026625 11.096587 1.402550 9.064165 27 C 7.970264 3.773520 9.753602 1.402124 7.743871 28 C 9.899343 4.409308 12.200114 2.423995 9.888157 29 C 9.106675 4.955323 10.987203 2.424555 8.688641 30 C 10.014704 5.216018 12.155833 2.801070 9.721324 31 C 11.241166 6.621024 13.425780 4.229721 10.797884 32 H 4.930326 4.212156 4.836414 5.685531 6.023366 33 H 3.204255 3.815492 6.126466 4.642685 3.869750 34 H 2.645209 4.589948 5.111002 6.037930 4.133856 35 H 6.389545 4.861606 5.729210 4.885451 6.511149 36 H 6.128664 5.779460 4.317197 6.388264 6.558665 37 H 6.990753 4.636526 5.931932 5.352011 7.578437 38 H 3.677786 5.656134 5.121140 5.612105 3.142319 39 H 4.678439 7.270161 3.372959 7.412483 4.269609 40 H 4.999997 8.506778 2.161903 9.977064 6.282070 41 H 5.756058 9.426842 2.144175 9.832054 5.514581 42 H 1.081217 6.932730 5.129931 8.201123 3.147972 43 H 7.601870 1.080651 9.814572 2.947167 8.461398 44 H 3.133818 8.477067 6.176575 8.506086 1.081399 45 H 9.018520 2.730276 11.340664 2.164136 9.447397 46 H 7.359833 4.036576 8.847556 2.145799 7.026690 47 H 10.755723 5.070228 13.190911 3.407444 10.804838 48 H 9.430219 5.897189 11.140182 3.408207 8.785300 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805284 6.136962 8.072392 7.515524 8.387992 33 H 5.722969 4.951041 6.823957 6.188710 7.029341 34 H 7.064709 6.497820 8.284418 7.805274 8.616559 35 H 6.221867 4.672634 7.160947 5.858489 7.009828 36 H 7.681661 6.353241 8.739107 7.592263 8.704860 37 H 6.510079 5.542063 7.606039 6.792102 7.733704 38 H 6.935820 5.266505 7.790144 6.342450 7.536062 39 H 8.799226 7.013727 9.684895 8.089077 9.373511 40 H 11.144191 10.235128 12.380564 11.565756 12.578991 41 H 11.211397 9.484439 12.144828 10.563669 11.854744 42 H 9.182142 8.519821 10.299911 9.712293 10.545999 43 H 2.919661 4.319352 4.254877 5.319406 5.297120 44 H 9.628424 8.158923 10.340763 8.982271 10.048102 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346577 3.260657 0.000000 34 H 9.978173 2.602797 1.779958 0.000000 35 H 8.251229 3.058822 4.252122 4.736964 0.000000 36 H 9.983273 2.498964 4.712835 4.525489 1.776459 37 H 9.042124 2.476301 4.854055 4.871676 1.774444 38 H 8.703390 4.031756 2.589335 3.459933 3.477963 39 H 10.522053 4.307735 4.524260 4.585400 3.528862 40 H 13.936281 4.492661 6.144199 4.648946 6.446964 41 H 12.999040 5.794677 6.597299 6.122057 5.549820 42 H 11.818826 4.889798 3.589300 2.545014 6.822228 43 H 6.631457 5.145561 4.654394 5.370171 5.918749 44 H 11.027753 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837425 5.915343 7.075616 6.690422 46 H 4.597039 5.568306 4.474443 5.998700 3.809647 47 H 2.673509 8.950714 7.707099 9.120067 8.182339 48 H 2.674384 8.044782 6.687200 8.335669 6.072868 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147066 4.691989 2.415590 0.000000 40 H 4.946915 6.145429 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770414 2.500501 4.298466 42 H 6.392520 7.163950 4.507654 5.346114 4.635677 43 H 6.816073 5.598823 6.649544 8.330695 9.346444 44 H 7.242015 8.324911 3.666386 4.653239 7.098190 45 H 7.995476 6.727403 7.455558 9.302907 11.180910 46 H 5.518105 4.924076 4.365803 5.997857 9.479424 47 H 9.726753 8.522600 8.816966 10.741548 13.282997 48 H 7.835548 7.201529 6.436705 8.065942 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472025 7.596049 0.000000 44 H 5.778461 4.165007 9.283881 0.000000 45 H 11.649222 9.215850 2.257399 10.094236 0.000000 46 H 8.466186 7.973247 4.789502 7.416724 4.295727 47 H 13.195570 11.109009 4.704658 11.264484 2.453954 48 H 10.508273 10.125116 6.341311 8.960193 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469416327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2833 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000529 -0.000002543 -0.000001620 2 9 0.000000349 -0.000001853 -0.000000382 3 9 -0.000000260 0.000001114 0.000000308 4 8 -0.000000210 0.000001164 0.000000510 5 7 0.000000001 -0.000000856 0.000002586 6 7 0.000000225 -0.000000193 -0.000001181 7 7 -0.000000111 0.000000276 0.000003093 8 7 0.000000028 -0.000000938 0.000004395 9 7 -0.000000284 0.000001970 -0.000000617 10 6 -0.000000074 0.000000082 0.000000150 11 6 0.000000053 -0.000000324 -0.000001316 12 6 0.000000165 -0.000001062 0.000001113 13 6 -0.000000119 0.000000296 0.000000269 14 6 -0.000000083 0.000000854 -0.000002235 15 6 0.000000270 -0.000000837 -0.000001382 16 6 0.000000135 -0.000000615 -0.000000062 17 6 -0.000000273 0.000001572 0.000000520 18 6 0.000000164 -0.000000958 -0.000001413 19 6 0.000000136 -0.000000391 0.000000015 20 6 -0.000000380 0.000001874 0.000000491 21 6 0.000000164 -0.000001429 0.000003170 22 6 0.000000509 -0.000002215 -0.000001715 23 6 -0.000000178 0.000000847 0.000000350 24 6 0.000000108 -0.000000369 -0.000001172 25 6 -0.000000301 0.000000310 0.000004290 26 6 0.000000236 -0.000001058 -0.000001486 27 6 -0.000000146 0.000000961 -0.000000781 28 6 0.000000137 -0.000000465 -0.000001356 29 6 -0.000000226 0.000001568 -0.000000609 30 6 -0.000000045 0.000000868 -0.000000910 31 6 -0.000000458 0.000001385 -0.000000642 32 1 0.000000273 -0.000001087 -0.000001584 33 1 0.000000208 -0.000001184 0.000001168 34 1 0.000000349 -0.000001992 0.000000814 35 1 -0.000000230 0.000001641 -0.000001948 36 1 -0.000000147 0.000001252 -0.000002196 37 1 0.000000021 0.000000563 -0.000003248 38 1 -0.000000309 0.000001244 0.000001491 39 1 -0.000000471 0.000002353 0.000000663 40 1 0.000000232 -0.000001172 -0.000000211 41 1 -0.000000579 0.000002844 0.000000742 42 1 0.000000357 -0.000002398 0.000002934 43 1 0.000000633 -0.000003042 -0.000001807 44 1 -0.000000368 0.000000959 0.000005004 45 1 0.000000467 -0.000002068 -0.000001786 46 1 -0.000000251 0.000001505 -0.000000606 47 1 0.000000239 -0.000001025 -0.000001494 48 1 -0.000000486 0.000002570 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005004 RMS 0.000001363 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 0.000000026 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 Trust test= 0.00D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.19274297D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77001 0.22999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 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0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 -0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 -0.00000 -0.00001 -0.98875 D11 1.09640 -0.00000 -0.00000 -0.00000 -0.00001 1.09639 D12 -3.12599 -0.00000 -0.00000 -0.00000 -0.00001 -3.12600 D13 2.10486 -0.00000 -0.00000 -0.00001 -0.00001 2.10485 D14 -2.09319 -0.00000 -0.00000 -0.00001 -0.00001 -2.09320 D15 -0.03239 -0.00000 -0.00000 -0.00001 -0.00001 -0.03240 D16 -0.00604 0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 0.00000 0.00000 0.04528 D20 -0.00675 0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12303 0.00000 -0.00000 0.00000 0.00000 -3.12303 D22 0.00331 0.00000 -0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 -0.00000 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0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 -0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 -0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 -0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16579 0.00000 -0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 0.00000 -0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 0.00000 -0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 0.00000 -0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 -0.00000 -0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 -0.00000 -0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 -0.00000 -0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 -0.00000 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0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.899091D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706886 2.571207 2 9 0 -3.564570 -1.105331 1.741161 3 9 0 -7.000129 -1.093528 -1.430105 4 8 0 -0.861768 0.275506 -1.258418 5 7 0 -2.122320 2.034145 0.721383 6 7 0 1.547178 -1.025366 0.236486 7 7 0 -1.818842 2.733236 -0.392150 8 7 0 -3.501186 3.733161 0.724279 9 7 0 8.640353 0.951366 -1.672350 10 6 0 -1.551567 -0.213992 -0.138213 11 6 0 -0.886392 -1.566796 0.263279 12 6 0 -1.423469 0.801867 1.019804 13 6 0 -3.028291 -0.454894 -0.473746 14 6 0 -0.802933 -2.518172 -0.931504 15 6 0 0.476650 -1.387751 0.874397 16 6 0 -3.962204 -0.885183 0.468899 17 6 0 -3.505768 -0.253400 -1.770222 18 6 0 2.647604 -0.971223 1.061107 19 6 0 -5.297946 -1.106815 0.179754 20 6 0 -4.837859 -0.462817 -2.111794 21 6 0 -3.127381 2.640789 1.370111 22 6 0 2.399825 -1.308835 2.368515 23 6 0 -5.713300 -0.886417 -1.124700 24 6 0 3.942198 -0.567591 0.494656 25 6 0 -2.675532 3.740235 -0.346777 26 6 0 5.121647 -0.596102 1.253096 27 6 0 4.007560 -0.140675 -0.839294 28 6 0 6.330159 -0.206232 0.701562 29 6 0 5.211363 0.250838 -1.402148 30 6 0 6.381980 0.221115 -0.632907 31 6 0 7.627037 0.623655 -1.206355 32 1 0 -1.531035 -2.011382 1.027983 33 1 0 -0.364681 1.030356 1.166988 34 1 0 -1.837378 0.404570 1.946606 35 1 0 -0.144501 -2.104937 -1.696932 36 1 0 -1.792987 -2.678357 -1.366040 37 1 0 -0.405624 -3.485369 -0.613017 38 1 0 -1.054408 1.230747 -1.320736 39 1 0 -2.797402 0.069878 -2.524661 40 1 0 -5.986398 -1.439309 0.947388 41 1 0 -5.196551 -0.303434 -3.122346 42 1 0 -3.542014 2.262141 2.294089 43 1 0 3.082640 -1.341106 3.205490 44 1 0 -2.695551 4.502753 -1.113320 45 1 0 5.102658 -0.931915 2.284652 46 1 0 3.095855 -0.120010 -1.425716 47 1 0 7.237111 -0.232894 1.296030 48 1 0 5.251811 0.581177 -2.434699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741826 4.675482 0.000000 4 O 4.602947 4.267239 6.291518 0.000000 5 N 5.065140 3.602269 6.180959 2.932817 0.000000 6 N 2.560107 5.329203 8.708537 3.119299 4.802181 7 N 5.923226 4.725799 6.524355 2.776121 1.349364 8 N 7.145660 4.944601 6.338841 4.780480 2.188135 9 N 9.346872 12.839089 15.775454 9.535116 11.078696 10 C 3.854542 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662755 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915664 4.094618 6.378358 2.813356 5.019602 15 C 1.747746 4.142765 7.829401 3.017729 4.299701 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654433 18 C 2.535797 6.250725 9.964930 4.387507 5.647992 19 C 6.529323 2.332935 2.342915 4.864034 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651437 21 C 5.946692 3.789753 6.065023 4.199611 1.341273 22 C 1.711199 6.000750 10.140759 5.128623 5.859893 23 C 7.488706 3.588611 1.338691 4.990522 4.983256 24 C 3.976587 7.628532 11.122762 5.182873 6.602940 25 C 7.064419 5.350644 6.575789 4.015616 2.087523 26 C 4.701110 8.714809 12.425154 6.547417 7.725023 27 C 4.970871 8.057696 11.064638 4.905021 6.688870 28 C 6.075239 9.989735 13.528780 7.469767 8.744375 29 C 6.288261 9.420010 12.285301 6.074882 7.840438 30 C 6.762083 10.311620 13.470139 7.270908 8.800244 31 C 8.186767 11.701680 14.729316 8.496101 10.037709 32 H 2.769125 2.337694 6.065941 3.302334 4.099989 33 H 3.271434 3.889746 7.435385 2.588337 2.072547 34 H 3.395928 2.303302 6.348265 3.352709 2.058610 35 H 4.378577 4.951421 6.934968 2.524535 5.185751 36 H 4.785609 3.907379 5.443355 3.099041 5.164636 37 H 3.825314 4.602790 7.062296 3.843019 5.932344 38 H 5.198598 4.597106 6.384811 0.976462 2.440519 39 H 6.457114 4.490757 4.496051 2.322140 3.853684 40 H 6.932525 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448800 42 H 5.850967 3.412640 6.090049 4.873474 2.130944 43 H 2.446807 6.810672 11.100102 6.172380 6.682418 44 H 7.999568 6.352469 7.067397 4.610144 3.128699 45 H 4.432395 8.685983 12.661082 7.041704 7.965025 46 H 4.899612 7.440513 10.142812 3.980854 6.039848 47 H 6.775535 10.845995 14.521416 8.507381 9.647209 48 H 7.111894 9.900035 12.406606 6.233211 8.151673 6 7 8 9 10 6 N 0.000000 7 N 5.084521 0.000000 8 N 6.954674 2.253119 0.000000 9 N 7.606856 10.686849 12.684604 0.000000 10 C 3.225050 2.970197 4.486081 10.372410 0.000000 11 C 2.493216 4.448519 5.927834 10.042245 1.560042 12 C 3.574508 2.424895 3.605097 10.418760 1.545763 13 C 4.665274 3.410806 4.381632 11.814038 1.533405 14 C 3.019220 5.375896 7.007236 10.087725 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516063 4.292826 4.648318 12.914423 2.574927 17 C 5.491363 3.696592 4.702683 12.206117 2.546351 18 C 1.376179 5.981981 7.749341 6.861573 4.432246 19 C 6.845843 5.213178 5.191360 14.210650 3.864400 20 C 6.826388 4.720847 5.237962 13.559323 3.841438 21 C 6.047917 2.196903 1.322916 12.271524 3.592772 22 C 2.313635 6.461946 7.933925 7.770540 4.805816 23 C 7.388279 5.367059 5.445427 14.481186 4.329588 24 C 2.452006 6.698616 8.599602 5.392199 5.541391 25 C 6.393936 1.322884 1.352374 11.729628 4.116152 26 C 3.740935 7.871576 9.663096 4.830547 6.827411 27 C 2.827272 6.512009 8.592592 4.832112 5.603641 28 C 4.874853 8.731718 10.591255 3.508915 7.926342 29 C 4.211896 7.523708 9.620643 3.510231 6.895711 30 C 5.068024 8.580337 10.576076 2.591131 7.960855 31 C 6.462642 9.712769 11.714679 1.162478 9.278435 32 H 3.327775 4.960948 6.080584 10.932832 2.142672 33 H 2.957537 2.728607 4.163990 9.442389 2.158854 34 H 4.052709 3.300425 3.916868 11.098589 2.193349 35 H 2.786639 5.283350 7.156325 9.301357 2.825794 36 H 4.056743 5.498587 6.956647 11.050941 2.763862 37 H 3.253722 6.380988 7.967311 10.130968 3.498647 38 H 3.779317 1.924605 4.053502 9.705158 1.932045 39 H 5.262971 3.549459 4.946773 11.503291 2.706995 40 H 7.578357 6.047563 5.742866 15.050589 4.727331 41 H 7.568409 5.299458 5.827940 13.969142 4.711577 42 H 6.398540 3.226009 2.151714 12.878698 4.001151 43 H 3.357428 7.319002 8.674754 7.741894 5.824656 44 H 7.098086 2.102355 2.148974 11.892333 4.950477 45 H 4.104285 8.276820 9.910793 5.632042 7.117893 46 H 2.445605 5.776116 7.936646 5.652445 4.823384 47 H 5.841746 9.677715 11.461567 3.490393 8.904958 48 H 4.841541 7.667953 9.824923 3.492912 7.224410 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900684 3.069019 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822143 4.485581 17 C 3.566688 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440629 5.902385 4.274313 2.218422 19 C 4.436256 4.400037 2.450182 4.840657 5.823007 20 C 4.740657 4.802541 2.440860 4.679551 6.165781 21 C 4.893964 2.531337 3.604564 6.108631 5.428067 22 C 3.911239 4.570739 6.186446 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.177997 6.524049 24 C 4.936318 5.562515 7.038340 5.324938 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141966 26 C 6.165916 6.696812 8.332072 6.600567 4.727168 27 C 5.215387 5.817277 7.052345 5.366735 4.118162 28 C 7.356755 7.825362 9.435241 7.674176 5.974063 29 C 6.577238 7.084524 8.321772 6.637822 5.503193 30 C 7.538502 7.999610 9.435864 7.695182 6.303438 31 C 8.912709 9.321974 10.734803 9.000612 7.713839 32 H 1.094529 2.815317 2.630517 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145815 2.576953 34 H 2.761205 1.090013 2.831088 4.230369 3.117174 35 H 2.163891 4.179225 3.540490 1.090952 2.740788 36 H 2.170751 4.235653 2.695543 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777451 3.744233 39 H 3.755432 3.871271 2.129542 3.635115 4.939403 40 H 5.147263 5.084137 3.426236 5.618051 6.463667 41 H 5.624589 5.710976 3.426277 5.385976 7.023882 42 H 5.083038 2.871313 3.912430 6.384232 5.611319 43 H 4.945782 5.447437 7.187881 5.796369 3.496763 44 H 6.481320 4.457013 5.009794 7.273819 6.979392 45 H 6.352775 6.869947 8.599340 6.909116 4.857628 46 H 4.561161 5.220604 6.206735 4.603909 3.709167 47 H 8.296818 8.726550 10.419207 8.650244 6.871339 48 H 7.040626 7.519419 8.571982 6.966023 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636842 6.811437 0.000000 19 C 1.384533 2.782557 7.995431 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733844 4.287330 6.818546 4.491418 4.968075 22 C 6.653078 7.288286 1.372841 8.005446 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910822 7.791058 1.469612 9.261219 9.159365 25 C 4.869840 4.320255 7.246774 5.536080 5.045453 26 C 9.122220 9.148234 2.509675 10.487174 10.513421 27 C 8.110660 7.571620 2.480084 9.410862 8.942286 28 C 10.317357 10.141864 3.778320 11.674595 11.519785 29 C 9.431102 8.739457 3.759510 10.714066 10.099493 30 C 10.461358 9.964246 4.270471 11.783229 11.337533 31 C 11.806505 11.181525 5.699103 13.113771 12.544874 32 H 2.737058 3.849678 4.306280 3.965772 4.815739 33 H 4.135068 4.487946 3.618202 5.466190 5.743631 34 H 2.891707 4.126894 4.774094 4.169122 5.121119 35 H 4.555599 3.838186 4.085087 5.574603 4.989617 36 H 3.359758 2.996230 5.340804 4.140526 3.838751 37 H 4.536604 4.625542 4.294860 5.497346 5.570176 38 H 4.016867 2.900671 4.922066 5.071812 4.220004 39 H 3.351164 1.084190 6.602250 3.866676 2.148881 40 H 2.152527 3.865917 8.647429 1.083412 3.410466 41 H 3.841755 2.165523 8.915042 3.399936 1.084103 42 H 3.662448 4.779946 7.091280 4.347824 5.340077 43 H 7.571435 8.327541 2.219110 8.913147 9.580147 44 H 5.756533 4.869185 7.952474 6.317575 5.499393 45 H 9.245046 9.539779 2.743337 10.612905 10.879461 46 H 7.347874 6.611951 2.666417 8.602744 7.970699 47 H 11.248746 11.171919 4.654449 12.614970 12.548747 48 H 9.771344 8.822314 4.627364 10.999184 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035101 8.843291 0.000000 24 C 7.812751 2.537657 9.795540 0.000000 25 C 2.088218 7.656707 5.589196 7.941015 0.000000 26 C 8.862146 3.026625 11.096589 1.402550 9.064183 27 C 7.970283 3.773519 9.753600 1.402124 7.743885 28 C 9.899372 4.409307 12.200115 2.423995 9.888179 29 C 9.106698 4.955322 10.987201 2.424555 8.688660 30 C 10.014732 5.216017 12.155833 2.801070 9.721347 31 C 11.241197 6.621023 13.425780 4.229721 10.797910 32 H 4.930321 4.212156 4.836418 5.685530 6.023366 33 H 3.204258 3.815491 6.126466 4.642701 3.869749 34 H 2.645209 4.589952 5.111002 6.037944 4.133856 35 H 6.389542 4.861608 5.729203 4.885447 6.511149 36 H 6.128657 5.779460 4.317192 6.388260 6.558666 37 H 6.990749 4.636527 5.931930 5.352002 7.578437 38 H 3.677784 5.656127 5.121141 5.612107 3.142318 39 H 4.678431 7.270157 3.372959 7.412479 4.269608 40 H 4.999988 8.506784 2.161903 9.977068 6.282068 41 H 5.756047 9.426840 2.144175 9.832050 5.514579 42 H 1.081217 6.932739 5.129914 8.201145 3.147972 43 H 7.601873 1.080651 9.814574 2.947166 8.461393 44 H 3.133818 8.477062 6.176576 8.506097 1.081399 45 H 9.018545 2.730276 11.340666 2.164136 9.447414 46 H 7.359846 4.036576 8.847554 2.145799 7.026699 47 H 10.755754 5.070228 13.190913 3.407444 10.804863 48 H 9.430241 5.897188 11.140179 3.408207 8.785319 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136963 8.072391 7.515524 8.387992 33 H 5.722987 4.951058 6.823977 6.188729 7.029361 34 H 7.064725 6.497834 8.284437 7.805289 8.616577 35 H 6.221862 4.672631 7.160941 5.858485 7.009822 36 H 7.681655 6.353239 8.739101 7.592259 8.704855 37 H 6.510067 5.542055 7.606026 6.792092 7.733692 38 H 6.935824 5.266509 7.790150 6.342455 7.536069 39 H 8.799223 7.013723 9.684892 8.089073 9.373508 40 H 11.144197 10.235131 12.380570 11.565759 12.578995 41 H 11.211394 9.484434 12.144825 10.563663 11.854739 42 H 9.182171 8.519841 10.299943 9.712318 10.546030 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628439 8.158935 10.340783 8.982288 10.048123 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346599 3.260655 0.000000 34 H 9.978192 2.602795 1.779958 0.000000 35 H 8.251222 3.058823 4.252126 4.736965 0.000000 36 H 9.983267 2.498964 4.712837 4.525487 1.776459 37 H 9.042111 2.476302 4.854057 4.871675 1.774444 38 H 8.703398 4.031756 2.589334 3.459932 3.477965 39 H 10.522049 4.307738 4.524259 4.585400 3.528858 40 H 13.936285 4.492664 6.144199 4.648946 6.446958 41 H 12.999035 5.794681 6.597299 6.122057 5.549813 42 H 11.818860 4.889792 3.589304 2.545014 6.822223 43 H 6.631456 5.145562 4.654390 5.370173 5.918752 44 H 11.027777 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837423 5.915359 7.075632 6.690416 46 H 4.597039 5.568307 4.474456 5.998711 3.809645 47 H 2.673509 8.950713 7.707120 9.120086 8.182332 48 H 2.674384 8.044783 6.687219 8.335684 6.072864 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978523 4.812851 0.000000 39 H 3.147069 4.691989 2.415591 0.000000 40 H 4.946907 6.145427 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392508 7.163943 4.507651 5.346103 4.635661 43 H 6.816074 5.598826 6.649535 8.330691 9.346450 44 H 7.242018 8.324912 3.666387 4.653239 7.098190 45 H 7.995469 6.727391 7.455561 9.302904 11.180917 46 H 5.518104 4.924071 4.365805 5.997851 9.479425 47 H 9.726746 8.522585 8.816973 10.741546 13.283004 48 H 7.835545 7.201520 6.436712 8.065938 11.908746 41 42 43 44 45 41 H 0.000000 42 H 6.217511 0.000000 43 H 10.472024 7.596057 0.000000 44 H 5.778461 4.165007 9.283873 0.000000 45 H 11.649220 9.215880 2.257400 10.094250 0.000000 46 H 8.466180 7.973262 4.789501 7.416732 4.295727 47 H 13.195567 11.109045 4.704658 11.264506 2.453954 48 H 10.508266 10.125139 6.341310 8.960210 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5467938407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3583 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 764. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000542 -0.000002533 -0.000001688 2 9 0.000000367 -0.000001839 -0.000000376 3 9 -0.000000273 0.000001116 0.000000316 4 8 -0.000000245 0.000001174 0.000000480 5 7 -0.000000108 -0.000000835 0.000002694 6 7 0.000000285 -0.000000110 -0.000001192 7 7 -0.000000088 0.000000187 0.000003002 8 7 0.000000079 -0.000000945 0.000004446 9 7 -0.000000295 0.000001972 -0.000000617 10 6 -0.000000076 0.000000013 0.000000218 11 6 -0.000000014 -0.000000252 -0.000001337 12 6 0.000000129 -0.000001044 0.000001128 13 6 -0.000000150 0.000000302 0.000000208 14 6 -0.000000071 0.000000847 -0.000002246 15 6 0.000000204 -0.000000905 -0.000001336 16 6 0.000000127 -0.000000631 -0.000000110 17 6 -0.000000206 0.000001578 0.000000629 18 6 0.000000121 -0.000000973 -0.000001417 19 6 0.000000171 -0.000000376 0.000000044 20 6 -0.000000398 0.000001868 0.000000485 21 6 0.000000266 -0.000001489 0.000003203 22 6 0.000000552 -0.000002244 -0.000001676 23 6 -0.000000186 0.000000848 0.000000338 24 6 0.000000116 -0.000000359 -0.000001192 25 6 -0.000000352 0.000000376 0.000004257 26 6 0.000000222 -0.000001069 -0.000001481 27 6 -0.000000168 0.000000945 -0.000000745 28 6 0.000000149 -0.000000460 -0.000001302 29 6 -0.000000258 0.000001557 -0.000000631 30 6 -0.000000068 0.000000865 -0.000000912 31 6 -0.000000361 0.000001416 -0.000000673 32 1 0.000000274 -0.000001084 -0.000001594 33 1 0.000000182 -0.000001169 0.000001162 34 1 0.000000373 -0.000001993 0.000000799 35 1 -0.000000231 0.000001642 -0.000001942 36 1 -0.000000146 0.000001257 -0.000002199 37 1 0.000000021 0.000000557 -0.000003241 38 1 -0.000000272 0.000001247 0.000001482 39 1 -0.000000473 0.000002338 0.000000656 40 1 0.000000220 -0.000001169 -0.000000228 41 1 -0.000000585 0.000002841 0.000000729 42 1 0.000000373 -0.000002374 0.000002919 43 1 0.000000630 -0.000003045 -0.000001815 44 1 -0.000000363 0.000000958 0.000004971 45 1 0.000000465 -0.000002060 -0.000001789 46 1 -0.000000251 0.000001489 -0.000000606 47 1 0.000000247 -0.000001005 -0.000001499 48 1 -0.000000475 0.000002568 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000039 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.56293412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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2.10745 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.345308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747950 -1.706957 2.571187 2 9 0 -3.564554 -1.105303 1.741177 3 9 0 -7.000154 -1.093500 -1.430044 4 8 0 -0.861775 0.275466 -1.258454 5 7 0 -2.122278 2.034142 0.721347 6 7 0 1.547167 -1.025377 0.236482 7 7 0 -1.818813 2.733212 -0.392203 8 7 0 -3.501108 3.733187 0.724256 9 7 0 8.640326 0.951469 -1.672298 10 6 0 -1.551565 -0.214012 -0.138234 11 6 0 -0.886401 -1.566818 0.263266 12 6 0 -1.423439 0.801858 1.019771 13 6 0 -3.028296 -0.454902 -0.473745 14 6 0 -0.802949 -2.518203 -0.931512 15 6 0 0.476642 -1.387783 0.874386 16 6 0 -3.962202 -0.885167 0.468917 17 6 0 -3.505787 -0.253419 -1.770217 18 6 0 2.647593 -0.971248 1.061104 19 6 0 -5.297950 -1.106786 0.179793 20 6 0 -4.837885 -0.462826 -2.111770 21 6 0 -3.127310 2.640816 1.370093 22 6 0 2.399818 -1.308894 2.368504 23 6 0 -5.713319 -0.886401 -1.124659 24 6 0 3.942185 -0.567592 0.494663 25 6 0 -2.675482 3.740229 -0.346822 26 6 0 5.121635 -0.596122 1.253101 27 6 0 4.007542 -0.140631 -0.839272 28 6 0 6.330144 -0.206225 0.701577 29 6 0 5.211341 0.250908 -1.402115 30 6 0 6.381959 0.221167 -0.632877 31 6 0 7.627012 0.623736 -1.206313 32 1 0 -1.531049 -2.011395 1.027972 33 1 0 -0.364646 1.030334 1.166939 34 1 0 -1.837342 0.404575 1.946582 35 1 0 -0.144506 -2.104980 -1.696938 36 1 0 -1.793003 -2.678375 -1.366052 37 1 0 -0.405656 -3.485403 -0.613017 38 1 0 -1.054407 1.230708 -1.320780 39 1 0 -2.797427 0.069839 -2.524670 40 1 0 -5.986397 -1.439262 0.947440 41 1 0 -5.196588 -0.303452 -3.122320 42 1 0 -3.541927 2.262190 2.294087 43 1 0 3.082633 -1.341182 3.205478 44 1 0 -2.695505 4.502736 -1.113376 45 1 0 5.102650 -0.931970 2.284644 46 1 0 3.095835 -0.119952 -1.425691 47 1 0 7.237097 -0.232901 1.296043 48 1 0 5.251785 0.581282 -2.434655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432673 0.000000 3 F 8.741812 4.675482 0.000000 4 O 4.602973 4.267238 6.291518 0.000000 5 N 5.065169 3.602267 6.180963 2.932818 0.000000 6 N 2.560107 5.329182 8.708539 3.119299 4.802143 7 N 5.923263 4.725792 6.524349 2.776118 1.349364 8 N 7.145685 4.944607 6.338867 4.780487 2.188135 9 N 9.346871 12.839051 15.775462 9.535103 11.078600 10 C 3.854558 2.894600 5.668279 1.403671 2.473619 11 C 2.831473 3.093496 6.361548 2.389613 3.834598 12 C 3.662782 2.956698 6.379163 2.404759 1.447742 13 C 5.009919 2.369910 4.134969 2.417234 2.905934 14 C 3.915648 4.094632 6.378374 2.813349 5.019603 15 C 1.747745 4.142751 7.829398 3.017741 4.299695 16 C 5.223065 1.351011 3.588678 3.734103 3.459972 17 C 6.249387 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250699 9.964928 4.387518 5.647962 19 C 6.529309 2.332935 2.342915 4.864033 4.499289 20 C 7.394559 4.108449 2.353276 4.133119 4.651443 21 C 5.946713 3.789762 6.065048 4.199618 1.341273 22 C 1.711199 6.000726 10.140751 5.128646 5.859895 23 C 7.488697 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628503 11.122763 5.182876 6.602887 25 C 7.064453 5.350642 6.575796 4.015618 2.087523 26 C 4.701110 8.714778 12.425153 6.547425 7.724981 27 C 4.970870 8.057664 11.064644 4.905008 6.688786 28 C 6.075239 9.989702 13.528781 7.469769 8.744317 29 C 6.288261 9.419975 12.285309 6.074865 7.840343 30 C 6.762082 10.311585 13.470144 7.270900 8.800162 31 C 8.186766 11.701642 14.729323 8.496089 10.037618 32 H 2.769121 2.337692 6.065928 3.302333 4.099992 33 H 3.271474 3.889743 7.435385 2.588338 2.072547 34 H 3.395944 2.303298 6.348264 3.352709 2.058610 35 H 4.378560 4.951436 6.935000 2.524533 5.185751 36 H 4.785597 3.907406 5.443376 3.099022 5.164637 37 H 3.825288 4.602797 7.062304 3.843016 5.932343 38 H 5.198631 4.597104 6.384809 0.976462 2.440520 39 H 6.457124 4.490757 4.496052 2.322139 3.853691 40 H 6.932507 2.570384 2.607620 5.836781 5.200680 41 H 8.350052 5.192312 2.596310 4.753919 5.448807 42 H 5.850979 3.412657 6.090086 4.873483 2.130943 43 H 2.446807 6.810647 11.100090 6.172406 6.682426 44 H 7.999605 6.352466 7.067400 4.610144 3.128699 45 H 4.432395 8.685955 12.661077 7.041720 7.965005 46 H 4.899611 7.440481 10.142821 3.980829 6.039751 47 H 6.775535 10.845962 14.521415 8.507387 9.647159 48 H 7.111893 9.899999 12.406617 6.233185 8.151562 6 7 8 9 10 6 N 0.000000 7 N 5.084492 0.000000 8 N 6.954634 2.253119 0.000000 9 N 7.606857 10.686761 12.684473 0.000000 10 C 3.225038 2.970194 4.486088 10.372384 0.000000 11 C 2.493217 4.448515 5.927838 10.042247 1.560042 12 C 3.574469 2.424895 3.605097 10.418685 1.545763 13 C 4.665269 3.410801 4.381649 11.814024 1.533405 14 C 3.019236 5.375889 7.007246 10.087756 2.549316 15 C 1.297799 4.884256 6.486090 8.865858 2.552795 16 C 5.516053 4.292820 4.648332 12.914401 2.574927 17 C 5.491366 3.696589 4.702707 12.206122 2.546351 18 C 1.376179 5.981965 7.749303 6.861573 4.432240 19 C 6.845836 5.213171 5.191379 14.210637 3.864400 20 C 6.826393 4.720843 5.237990 13.559335 3.841439 21 C 6.047874 2.196904 1.322915 12.271401 3.592780 22 C 2.313636 6.461963 7.933918 7.770538 4.805822 23 C 7.388280 5.367053 5.445452 14.481188 4.329588 24 C 2.452006 6.698577 8.599536 5.392198 5.541378 25 C 6.393904 1.322885 1.352374 11.729517 4.116153 26 C 3.740935 7.871551 9.663038 4.830547 6.827403 27 C 2.827272 6.511932 8.592492 4.832112 5.603616 28 C 4.874853 8.731675 10.591176 3.508915 7.926329 29 C 4.211897 7.523618 9.620524 3.510231 6.895683 30 C 5.068024 8.580266 10.575969 2.591131 7.960833 31 C 6.462642 9.712687 11.714557 1.162479 9.278410 32 H 3.327777 4.960947 6.080592 10.932836 2.142671 33 H 2.957487 2.728611 4.163986 9.442300 2.158854 34 H 4.052667 3.300425 3.916868 11.098510 2.193348 35 H 2.786650 5.283345 7.156336 9.301385 2.825798 36 H 4.056754 5.498574 6.956661 11.050969 2.763858 37 H 3.253752 6.380983 7.967319 10.131027 3.498646 38 H 3.779308 1.924602 4.053508 9.705122 1.932045 39 H 5.262980 3.549458 4.946797 11.503304 2.706994 40 H 7.578348 6.047556 5.742883 15.050570 4.727331 41 H 7.568419 5.299455 5.827971 13.969166 4.711577 42 H 6.398493 3.226009 2.151713 12.878567 4.001162 43 H 3.357428 7.319027 8.674752 7.741892 5.824664 44 H 7.098057 2.102355 2.148974 11.892223 4.950476 45 H 4.104285 8.276818 9.910760 5.632041 7.117892 46 H 2.445606 5.776020 7.936536 5.652445 4.823352 47 H 5.841746 9.677681 11.461494 3.490392 8.904948 48 H 4.841541 7.667841 9.824783 3.492912 7.224377 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069028 0.000000 15 C 1.504463 2.902752 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822158 4.485573 17 C 3.566686 3.637831 1.396221 3.624638 4.913293 18 C 3.671562 4.440599 5.902381 4.274322 2.218421 19 C 4.436255 4.400036 2.450182 4.840674 5.823000 20 C 4.740656 4.802543 2.440860 4.679561 6.165782 21 C 4.893968 2.531337 3.604582 6.108643 5.428057 22 C 3.911239 4.570738 6.186445 4.755023 2.436640 23 C 5.068376 5.084473 2.796288 5.178013 6.524046 24 C 4.936319 5.562468 7.038332 5.324955 3.581465 25 C 5.633628 3.474077 4.211853 6.558674 6.141965 26 C 6.165917 6.696775 8.332066 6.600578 4.727168 27 C 5.215389 5.817206 7.052333 5.366766 4.118163 28 C 7.356756 7.825314 9.435234 7.674193 5.974063 29 C 6.577240 7.084447 8.321758 6.637855 5.503193 30 C 7.538503 7.999543 9.435852 7.695208 6.303438 31 C 8.912710 9.321902 10.734790 9.000641 7.713839 32 H 1.094529 2.815322 2.630508 2.150944 2.107914 33 H 2.798938 1.093116 3.463062 4.145807 2.576944 34 H 2.761202 1.090013 2.831087 4.230369 3.117158 35 H 2.163891 4.179221 3.540509 1.090952 2.740785 36 H 2.170751 4.235652 2.695551 1.093017 3.440418 37 H 2.163320 4.699201 4.010184 1.093050 2.718608 38 H 3.219251 2.407961 2.730382 3.777445 3.744243 39 H 3.755429 3.871273 2.129541 3.635114 4.939409 40 H 5.147264 5.084136 3.426236 5.618070 6.463657 41 H 5.624588 5.710979 3.426277 5.385984 7.023886 42 H 5.083046 2.871313 3.912454 6.384249 5.611305 43 H 4.945782 5.447442 7.187881 5.796362 3.496763 44 H 6.481318 4.457013 5.009795 7.273817 6.979393 45 H 6.352775 6.869928 8.599337 6.909117 4.857628 46 H 4.561163 5.220523 6.206721 4.603948 3.709167 47 H 8.296819 8.726508 10.419201 8.650257 6.871339 48 H 7.040628 7.519331 8.571966 6.966064 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636828 6.811442 0.000000 19 C 1.384532 2.782557 7.995419 0.000000 20 C 2.757742 1.391041 8.146042 2.424377 0.000000 21 C 3.733861 4.287353 6.818503 4.491438 4.968102 22 C 6.653065 7.288292 1.372841 8.005431 8.554123 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910806 7.791063 1.469613 9.261207 9.159372 25 C 4.869842 4.320265 7.246751 5.536083 5.045463 26 C 9.122203 9.148241 2.509675 10.487160 10.513428 27 C 8.110642 7.571624 2.480084 9.410852 8.942295 28 C 10.317339 10.141870 3.778320 11.674581 11.519794 29 C 9.431083 8.739460 3.759510 10.714054 10.099504 30 C 10.461338 9.964251 4.270471 11.783216 11.337543 31 C 11.806484 11.181530 5.699103 13.113758 12.544885 32 H 2.737049 3.849666 4.306280 3.965762 4.815725 33 H 4.135067 4.487947 3.618165 5.466189 5.743633 34 H 2.891704 4.126895 4.774056 4.169120 5.121119 35 H 4.555620 3.838210 4.085090 5.574629 4.989646 36 H 3.359782 2.996229 5.340811 4.140554 3.838758 37 H 4.536610 4.625542 4.294879 5.497354 5.570179 38 H 4.016866 2.900671 4.922071 5.071810 4.220004 39 H 3.351164 1.084190 6.602263 3.866676 2.148881 40 H 2.152527 3.865917 8.647413 1.083412 3.410465 41 H 3.841755 2.165524 8.915053 3.399936 1.084103 42 H 3.662476 4.779976 7.091229 4.347857 5.340112 43 H 7.571421 8.327547 2.219110 8.913130 9.580149 44 H 5.756532 4.869190 7.952457 6.317574 5.499399 45 H 9.245031 9.539786 2.743337 10.612890 10.879467 46 H 7.347856 6.611953 2.666416 8.602735 7.970708 47 H 11.248729 11.171926 4.654450 12.614955 12.548755 48 H 9.771324 8.822317 4.627364 10.999174 10.148688 21 22 23 24 25 21 C 0.000000 22 C 6.866307 0.000000 23 C 5.035126 8.843284 0.000000 24 C 7.812683 2.537657 9.795539 0.000000 25 C 2.088218 7.656716 5.589202 7.940965 0.000000 26 C 8.862085 3.026625 11.096587 1.402550 9.064145 27 C 7.970185 3.773518 9.753602 1.402124 7.743797 28 C 9.899292 4.409307 12.200114 2.423995 9.888121 29 C 9.106585 4.955321 10.987204 2.424555 8.688554 30 C 10.014628 5.216016 12.155834 2.801069 9.721258 31 C 11.241082 6.621022 13.425782 4.229721 10.797807 32 H 4.930331 4.212154 4.836405 5.685532 6.023367 33 H 3.204252 3.815496 6.126466 4.642641 3.869750 34 H 2.645209 4.589937 5.111001 6.037890 4.133856 35 H 6.389552 4.861600 5.729233 4.885460 6.511153 36 H 6.128675 5.779457 4.317212 6.388274 6.558664 37 H 6.990757 4.636522 5.931937 5.352037 7.578438 38 H 3.677789 5.656152 5.121140 5.612098 3.142320 39 H 4.678453 7.270172 3.372959 7.412493 4.269619 40 H 5.000006 8.506763 2.161903 9.977052 6.282070 41 H 5.756075 9.426847 2.144175 9.832065 5.514591 42 H 1.081217 6.932713 5.129951 8.201068 3.147972 43 H 7.601864 1.080651 9.814565 2.947166 8.461410 44 H 3.133818 8.477078 6.176578 8.506054 1.081399 45 H 9.018505 2.730276 11.340662 2.164136 9.447401 46 H 7.359740 4.036575 8.847557 2.145798 7.026596 47 H 10.755681 5.070228 13.190911 3.407444 10.804813 48 H 9.430113 5.897187 11.140184 3.408207 8.785190 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805284 6.136965 8.072393 7.515528 8.387994 33 H 5.722943 4.950967 6.823918 6.188633 7.029280 34 H 7.064679 6.497761 8.284380 7.805211 8.616505 35 H 6.221867 4.672661 7.160953 5.858518 7.009846 36 H 7.681664 6.353264 8.739115 7.592287 8.704877 37 H 6.510092 5.542113 7.606062 6.792154 7.733743 38 H 6.935825 5.266473 7.790141 6.342414 7.536041 39 H 8.799239 7.013734 9.684907 8.089084 9.373521 40 H 11.144178 10.235116 12.380550 11.565744 12.578978 41 H 11.211409 9.484452 12.144843 10.563684 11.854759 42 H 9.182097 8.519740 10.299852 9.712202 10.545919 43 H 2.919661 4.319350 4.254876 5.319404 5.297118 44 H 9.628409 8.158850 10.340731 8.982184 10.048038 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346512 3.260662 0.000000 34 H 9.978115 2.602800 1.779958 0.000000 35 H 8.251249 3.058822 4.252111 4.736961 0.000000 36 H 9.983293 2.498967 4.712830 4.525493 1.776459 37 H 9.042167 2.476298 4.854050 4.871673 1.774445 38 H 8.703364 4.031755 2.589337 3.459933 3.477963 39 H 10.522062 4.307727 4.524262 4.585401 3.528876 40 H 13.936267 4.492655 6.144198 4.648944 6.446985 41 H 12.999057 5.794667 6.597301 6.122058 5.549842 42 H 11.818736 4.889806 3.589295 2.545015 6.822237 43 H 6.631454 5.145559 4.654402 5.370162 5.918741 44 H 11.027677 6.955230 4.763435 5.186011 7.107042 45 H 4.580328 6.837423 5.915339 7.075601 6.690411 46 H 4.597039 5.568310 4.474351 5.998633 3.809688 47 H 2.673508 8.950715 7.707071 9.120035 8.182340 48 H 2.674384 8.044787 6.687110 8.335598 6.072906 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978505 4.812848 0.000000 39 H 3.147053 4.691986 2.415592 0.000000 40 H 4.946939 6.145437 6.049636 4.949997 0.000000 41 H 4.506565 6.274906 4.770415 2.500501 4.298466 42 H 6.392537 7.163956 4.507658 5.346130 4.635692 43 H 6.816069 5.598817 6.649566 8.330707 9.346426 44 H 7.242010 8.324911 3.666387 4.653247 7.098188 45 H 7.995470 6.727399 7.455576 9.302921 11.180896 46 H 5.518136 4.924139 4.365752 5.997859 9.479414 47 H 9.726757 8.522615 8.816970 10.741563 13.282983 48 H 7.835580 7.201593 6.436655 8.065946 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217547 0.000000 43 H 10.472030 7.596032 0.000000 44 H 5.778470 4.165007 9.283898 0.000000 45 H 11.649232 9.215826 2.257401 10.094246 0.000000 46 H 8.466198 7.973157 4.789499 7.416630 4.295727 47 H 13.195584 11.108957 4.704657 11.264464 2.453955 48 H 10.508289 10.125010 6.341308 8.960079 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477230201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000592 -0.000002531 -0.000001579 2 9 0.000000331 -0.000001918 -0.000000196 3 9 -0.000000251 0.000001107 0.000000273 4 8 -0.000000253 0.000001204 0.000000582 5 7 0.000000267 -0.000000758 0.000002400 6 7 -0.000000226 -0.000000378 -0.000001053 7 7 -0.000000483 0.000000376 0.000003224 8 7 -0.000000086 -0.000000876 0.000004258 9 7 -0.000000497 0.000001895 -0.000000540 10 6 -0.000000066 0.000000100 0.000000210 11 6 0.000000271 -0.000000436 -0.000001321 12 6 0.000000219 -0.000001167 0.000001089 13 6 0.000000068 0.000000324 0.000000313 14 6 -0.000000120 0.000000979 -0.000002153 15 6 0.000000329 -0.000000661 -0.000001654 16 6 0.000000256 -0.000000531 -0.000000092 17 6 -0.000000439 0.000001592 0.000000317 18 6 0.000000463 -0.000000903 -0.000001310 19 6 -0.000000246 -0.000000438 -0.000000239 20 6 -0.000000316 0.000001879 0.000000518 21 6 0.000000062 -0.000001486 0.000003207 22 6 0.000000361 -0.000002236 -0.000001723 23 6 -0.000000036 0.000000854 0.000000498 24 6 0.000000058 -0.000000392 -0.000001205 25 6 0.000000074 0.000000236 0.000004197 26 6 0.000000245 -0.000001000 -0.000001514 27 6 -0.000000113 0.000000936 -0.000000745 28 6 0.000000060 -0.000000474 -0.000001370 29 6 -0.000000292 0.000001548 -0.000000639 30 6 -0.000000187 0.000000814 -0.000000818 31 6 0.000000017 0.000001532 -0.000000835 32 1 0.000000300 -0.000001144 -0.000001568 33 1 0.000000200 -0.000001185 0.000001145 34 1 0.000000334 -0.000001972 0.000000875 35 1 -0.000000241 0.000001612 -0.000001968 36 1 -0.000000173 0.000001221 -0.000002224 37 1 0.000000044 0.000000550 -0.000003291 38 1 -0.000000317 0.000001206 0.000001502 39 1 -0.000000493 0.000002374 0.000000656 40 1 0.000000294 -0.000001176 -0.000000155 41 1 -0.000000539 0.000002843 0.000000796 42 1 0.000000315 -0.000002440 0.000003036 43 1 0.000000660 -0.000003050 -0.000001776 44 1 -0.000000431 0.000001004 0.000005049 45 1 0.000000480 -0.000002079 -0.000001726 46 1 -0.000000272 0.000001512 -0.000000649 47 1 0.000000254 -0.000001034 -0.000001463 48 1 -0.000000478 0.000002567 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005049 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000057 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= 1.00D-11 DEPred=-1.35D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.13970261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13030 0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.057518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706870 2.571210 2 9 0 -3.564573 -1.105336 1.741159 3 9 0 -7.000125 -1.093533 -1.430115 4 8 0 -0.861768 0.275514 -1.258412 5 7 0 -2.122329 2.034145 0.721390 6 7 0 1.547180 -1.025364 0.236486 7 7 0 -1.818849 2.733240 -0.392140 8 7 0 -3.501204 3.733154 0.724282 9 7 0 8.640360 0.951345 -1.672359 10 6 0 -1.551568 -0.213989 -0.138209 11 6 0 -0.886390 -1.566792 0.263280 12 6 0 -1.423474 0.801869 1.019810 13 6 0 -3.028291 -0.454893 -0.473745 14 6 0 -0.802929 -2.518165 -0.931505 15 6 0 0.476652 -1.387744 0.874399 16 6 0 -3.962205 -0.885185 0.468896 17 6 0 -3.505765 -0.253396 -1.770222 18 6 0 2.647606 -0.971217 1.061107 19 6 0 -5.297945 -1.106820 0.179748 20 6 0 -4.837855 -0.462816 -2.111797 21 6 0 -3.127397 2.640783 1.370113 22 6 0 2.399826 -1.308822 2.368517 23 6 0 -5.713297 -0.886420 -1.124707 24 6 0 3.942201 -0.567591 0.494654 25 6 0 -2.675543 3.740235 -0.346769 26 6 0 5.121650 -0.596100 1.253096 27 6 0 4.007565 -0.140683 -0.839298 28 6 0 6.330163 -0.206235 0.701559 29 6 0 5.211369 0.250824 -1.402153 30 6 0 6.381985 0.221104 -0.632912 31 6 0 7.627043 0.623639 -1.206362 32 1 0 -1.531031 -2.011381 1.027984 33 1 0 -0.364687 1.030361 1.166996 34 1 0 -1.837384 0.404570 1.946611 35 1 0 -0.144500 -2.104925 -1.696934 36 1 0 -1.792983 -2.678354 -1.366038 37 1 0 -0.405615 -3.485361 -0.613020 38 1 0 -1.054410 1.230755 -1.320727 39 1 0 -2.797398 0.069885 -2.524659 40 1 0 -5.986399 -1.439318 0.947380 41 1 0 -5.196545 -0.303430 -3.122350 42 1 0 -3.542033 2.262130 2.294089 43 1 0 3.082641 -1.341089 3.205493 44 1 0 -2.695563 4.502756 -1.113310 45 1 0 5.102660 -0.931906 2.284653 46 1 0 3.095860 -0.120020 -1.425720 47 1 0 7.237114 -0.232895 1.296029 48 1 0 5.251818 0.581157 -2.434707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432690 0.000000 3 F 8.741828 4.675482 0.000000 4 O 4.602941 4.267239 6.291518 0.000000 5 N 5.065133 3.602269 6.180958 2.932816 0.000000 6 N 2.560107 5.329208 8.708538 3.119300 4.802190 7 N 5.923218 4.725800 6.524355 2.776121 1.349364 8 N 7.145654 4.944598 6.338832 4.780478 2.188135 9 N 9.346872 12.839098 15.775455 9.535121 11.078716 10 C 3.854538 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361550 2.389612 3.834600 12 C 3.662748 2.956701 6.379163 2.404758 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905930 14 C 3.915668 4.094618 6.378356 2.813356 5.019602 15 C 1.747746 4.142769 7.829402 3.017727 4.299702 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249381 3.613732 3.609994 2.744525 3.654432 18 C 2.535797 6.250730 9.964931 4.387506 5.647999 19 C 6.529325 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133118 4.651435 21 C 5.946687 3.789750 6.065015 4.199609 1.341273 22 C 1.711199 6.000754 10.140761 5.128618 5.859893 23 C 7.488708 3.588611 1.338692 4.990521 4.983255 24 C 3.976587 7.628539 11.122763 5.182874 6.602951 25 C 7.064412 5.350643 6.575786 4.015615 2.087523 26 C 4.701110 8.714815 12.425155 6.547417 7.725032 27 C 4.970871 8.057704 11.064638 4.905026 6.688888 28 C 6.075239 9.989743 13.528780 7.469768 8.744388 29 C 6.288262 9.420018 12.285302 6.074887 7.840458 30 C 6.762083 10.311628 13.470139 7.270912 8.800261 31 C 8.186767 11.701688 14.729317 8.496105 10.037729 32 H 2.769126 2.337697 6.065945 3.302334 4.099990 33 H 3.271426 3.889748 7.435385 2.588336 2.072547 34 H 3.395922 2.303305 6.348267 3.352708 2.058610 35 H 4.378582 4.951420 6.934961 2.524533 5.185749 36 H 4.785612 3.907376 5.443352 3.099045 5.164636 37 H 3.825321 4.602792 7.062297 3.843018 5.932344 38 H 5.198590 4.597106 6.384810 0.976462 2.440518 39 H 6.457111 4.490758 4.496051 2.322139 3.853683 40 H 6.932528 2.570383 2.607622 5.836781 5.200678 41 H 8.350052 5.192312 2.596309 4.753918 5.448798 42 H 5.850963 3.412634 6.090038 4.873472 2.130944 43 H 2.446806 6.810676 11.100104 6.172375 6.682416 44 H 7.999561 6.352470 7.067394 4.610144 3.128699 45 H 4.432395 8.685988 12.661083 7.041702 7.965030 46 H 4.899613 7.440521 10.142813 3.980862 6.039868 47 H 6.775534 10.846002 14.521416 8.507381 9.647220 48 H 7.111894 9.900044 12.406606 6.233219 8.151696 6 7 8 9 10 6 N 0.000000 7 N 5.084528 0.000000 8 N 6.954684 2.253119 0.000000 9 N 7.606857 10.686869 12.684633 0.000000 10 C 3.225053 2.970198 4.486079 10.372416 0.000000 11 C 2.493216 4.448520 5.927833 10.042245 1.560042 12 C 3.574516 2.424895 3.605098 10.418775 1.545763 13 C 4.665276 3.410807 4.381627 11.814042 1.533404 14 C 3.019217 5.375897 7.007233 10.087719 2.549315 15 C 1.297799 4.884256 6.486098 8.865858 2.552793 16 C 5.516066 4.292827 4.648312 12.914428 2.574927 17 C 5.491363 3.696592 4.702676 12.206118 2.546351 18 C 1.376179 5.981986 7.749350 6.861573 4.432247 19 C 6.845845 5.213179 5.191353 14.210655 3.864400 20 C 6.826388 4.720847 5.237953 13.559323 3.841438 21 C 6.047927 2.196903 1.322916 12.271550 3.592769 22 C 2.313635 6.461943 7.933926 7.770540 4.805814 23 C 7.388280 5.367059 5.445418 14.481187 4.329588 24 C 2.452006 6.698626 8.599617 5.392199 5.541394 25 C 6.393944 1.322884 1.352374 11.729653 4.116152 26 C 3.740935 7.871584 9.663110 4.830548 6.827413 27 C 2.827272 6.512026 8.592614 4.832112 5.603647 28 C 4.874853 8.731729 10.591274 3.508915 7.926346 29 C 4.211896 7.523727 9.620669 3.510231 6.895718 30 C 5.068025 8.580354 10.576100 2.591131 7.960861 31 C 6.462643 9.712788 11.714706 1.162478 9.278441 32 H 3.327775 4.960950 6.080584 10.932831 2.142673 33 H 2.957548 2.728606 4.163991 9.442407 2.158854 34 H 4.052717 3.300425 3.916868 11.098604 2.193349 35 H 2.786637 5.283349 7.156320 9.301353 2.825793 36 H 4.056741 5.498590 6.956644 11.050936 2.763863 37 H 3.253714 6.380989 7.967309 10.130954 3.498647 38 H 3.779319 1.924605 4.053500 9.705168 1.932045 39 H 5.262970 3.549459 4.946767 11.503291 2.706995 40 H 7.578360 6.047564 5.742860 15.050594 4.727331 41 H 7.568408 5.299457 5.827931 13.969140 4.711576 42 H 6.398550 3.226009 2.151714 12.878726 4.001148 43 H 3.357428 7.318997 8.674754 7.741895 5.824653 44 H 7.098093 2.102356 2.148974 11.892359 4.950477 45 H 4.104285 8.276823 9.910803 5.632042 7.117894 46 H 2.445606 5.776136 7.936669 5.652445 4.823392 47 H 5.841745 9.677724 11.461584 3.490393 8.904961 48 H 4.841541 7.667977 9.824952 3.492912 7.224418 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069017 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822142 4.485583 17 C 3.566688 3.637829 1.396221 3.624630 4.913289 18 C 3.671562 4.440634 5.902386 4.274312 2.218422 19 C 4.436257 4.400037 2.450183 4.840656 5.823009 20 C 4.740657 4.802540 2.440860 4.679549 6.165780 21 C 4.893963 2.531337 3.604559 6.108628 5.428069 22 C 3.911239 4.570739 6.186445 4.755029 2.436640 23 C 5.068377 5.084472 2.796288 5.177995 6.524050 24 C 4.936317 5.562525 7.038342 5.324935 3.581464 25 C 5.633628 3.474077 4.211847 6.558672 6.141967 26 C 6.165916 6.696819 8.332073 6.600564 4.727168 27 C 5.215387 5.817291 7.052349 5.366729 4.118162 28 C 7.356755 7.825372 9.435244 7.674172 5.974063 29 C 6.577238 7.084539 8.321776 6.637815 5.503193 30 C 7.538502 7.999623 9.435867 7.695177 6.303438 31 C 8.912709 9.321988 10.734807 9.000606 7.713839 32 H 1.094529 2.815318 2.630520 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145817 2.576955 34 H 2.761206 1.090013 2.831089 4.230370 3.117177 35 H 2.163892 4.179226 3.540486 1.090952 2.740790 36 H 2.170751 4.235654 2.695542 1.093017 3.440418 37 H 2.163320 4.699204 4.010182 1.093050 2.718604 38 H 3.219251 2.407959 2.730383 3.777451 3.744231 39 H 3.755432 3.871270 2.129542 3.635114 4.939401 40 H 5.147264 5.084137 3.426236 5.618049 6.463669 41 H 5.624589 5.710975 3.426277 5.385973 7.023881 42 H 5.083037 2.871313 3.912423 6.384228 5.611322 43 H 4.945782 5.447435 7.187880 5.796371 3.496763 44 H 6.481320 4.457014 5.009794 7.273819 6.979393 45 H 6.352775 6.869951 8.599341 6.909115 4.857628 46 H 4.561161 5.220621 6.206740 4.603901 3.709167 47 H 8.296817 8.726559 10.419209 8.650241 6.871339 48 H 7.040626 7.519436 8.571987 6.966015 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636845 6.811436 0.000000 19 C 1.384533 2.782557 7.995434 0.000000 20 C 2.757741 1.391041 8.146037 2.424377 0.000000 21 C 3.733838 4.287323 6.818555 4.491411 4.968067 22 C 6.653080 7.288284 1.372840 8.005448 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910826 7.791058 1.469612 9.261223 9.159364 25 C 4.869838 4.320252 7.246780 5.536078 5.045449 26 C 9.122223 9.148233 2.509674 10.487177 10.513420 27 C 8.110665 7.571621 2.480084 9.410866 8.942286 28 C 10.317361 10.141864 3.778320 11.674598 11.519784 29 C 9.431108 8.739458 3.759510 10.714070 10.099493 30 C 10.461363 9.964247 4.270471 11.783233 11.337533 31 C 11.806511 11.181526 5.699103 13.113776 12.544874 32 H 2.737061 3.849681 4.306280 3.965776 4.815742 33 H 4.135069 4.487945 3.618209 5.466191 5.743630 34 H 2.891708 4.126895 4.774101 4.169124 5.121120 35 H 4.555595 3.838180 4.085088 5.574598 4.989610 36 H 3.359756 2.996231 5.340803 4.140523 3.838751 37 H 4.536605 4.625542 4.294855 5.497348 5.570176 38 H 4.016867 2.900671 4.922066 5.071812 4.220004 39 H 3.351165 1.084190 6.602249 3.866676 2.148880 40 H 2.152527 3.865917 8.647432 1.083412 3.410466 41 H 3.841755 2.165523 8.915041 3.399936 1.084103 42 H 3.662440 4.779938 7.091291 4.347814 5.340067 43 H 7.571437 8.327539 2.219110 8.913150 9.580146 44 H 5.756532 4.869183 7.952479 6.317573 5.499390 45 H 9.245049 9.539778 2.743337 10.612908 10.879460 46 H 7.347879 6.611953 2.666417 8.602748 7.970699 47 H 11.248750 11.171918 4.654449 12.614973 12.548746 48 H 9.771350 8.822316 4.627364 10.999188 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035093 8.843292 0.000000 24 C 7.812766 2.537657 9.795541 0.000000 25 C 2.088218 7.656705 5.589193 7.941027 0.000000 26 C 8.862160 3.026625 11.096590 1.402549 9.064193 27 C 7.970303 3.773519 9.753602 1.402124 7.743904 28 C 9.899390 4.409307 12.200116 2.423994 9.888193 29 C 9.106722 4.955322 10.987203 2.424555 8.688683 30 C 10.014754 5.216017 12.155835 2.801070 9.721367 31 C 11.241222 6.621024 13.425782 4.229721 10.797933 32 H 4.930321 4.212156 4.836421 5.685529 6.023367 33 H 3.204260 3.815490 6.126465 4.642713 3.869749 34 H 2.645209 4.589953 5.111003 6.037953 4.133856 35 H 6.389538 4.861612 5.729197 4.885446 6.511146 36 H 6.128654 5.779461 4.317190 6.388258 6.558666 37 H 6.990748 4.636528 5.931931 5.351993 7.578437 38 H 3.677782 5.656122 5.121141 5.612110 3.142318 39 H 4.678425 7.270154 3.372959 7.412478 4.269605 40 H 4.999981 8.506787 2.161903 9.977072 6.282066 41 H 5.756039 9.426838 2.144175 9.832048 5.514574 42 H 1.081217 6.932744 5.129904 8.201162 3.147973 43 H 7.601874 1.080651 9.814575 2.947166 8.461389 44 H 3.133818 8.477060 6.176574 8.506108 1.081398 45 H 9.018555 2.730276 11.340667 2.164136 9.447419 46 H 7.359868 4.036576 8.847555 2.145799 7.026721 47 H 10.755771 5.070227 13.190914 3.407444 10.804875 48 H 9.430268 5.897188 11.140181 3.408207 8.785346 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136962 8.072390 7.515524 8.387991 33 H 5.722996 4.951075 6.823989 6.188748 7.029378 34 H 7.064733 6.497847 8.284447 7.805304 8.616590 35 H 6.221862 4.672626 7.160940 5.858480 7.009819 36 H 7.681653 6.353234 8.739098 7.592255 8.704851 37 H 6.510059 5.542042 7.606017 6.792077 7.733679 38 H 6.935825 5.266517 7.790154 6.342466 7.536076 39 H 8.799221 7.013723 9.684890 8.089073 9.373508 40 H 11.144201 10.235135 12.380574 11.565763 12.579000 41 H 11.211392 9.484432 12.144823 10.563661 11.854737 42 H 9.182187 8.519863 10.299963 9.712343 10.546054 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628448 8.158954 10.340797 8.982311 10.048144 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346616 3.260656 0.000000 34 H 9.978206 2.602796 1.779958 0.000000 35 H 8.251219 3.058823 4.252128 4.736965 0.000000 36 H 9.983263 2.498963 4.712839 4.525488 1.776459 37 H 9.042097 2.476303 4.854058 4.871677 1.774444 38 H 8.703407 4.031756 2.589332 3.459932 3.477963 39 H 10.522050 4.307741 4.524258 4.585401 3.528852 40 H 13.936290 4.492667 6.144199 4.648947 6.446953 41 H 12.999033 5.794684 6.597297 6.122058 5.549806 42 H 11.818886 4.889790 3.589307 2.545015 6.822218 43 H 6.631456 5.145562 4.654387 5.370172 5.918756 44 H 11.027801 6.955232 4.763434 5.186011 7.107037 45 H 4.580329 6.837422 5.915364 7.075637 6.690418 46 H 4.597039 5.568307 4.474477 5.998726 3.809638 47 H 2.673509 8.950711 7.707130 9.120095 8.182332 48 H 2.674384 8.044782 6.687239 8.335701 6.072857 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978526 4.812850 0.000000 39 H 3.147073 4.691989 2.415591 0.000000 40 H 4.946903 6.145428 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770414 2.500500 4.298466 42 H 6.392502 7.163942 4.507649 5.346097 4.635651 43 H 6.816075 5.598828 6.649529 8.330687 9.346454 44 H 7.242020 8.324912 3.666387 4.653237 7.098189 45 H 7.995469 6.727387 7.455560 9.302902 11.180920 46 H 5.518100 4.924056 4.365817 5.997852 9.479429 47 H 9.726743 8.522577 8.816975 10.741544 13.283008 48 H 7.835539 7.201503 6.436725 8.065939 11.908750 41 42 43 44 45 41 H 0.000000 42 H 6.217501 0.000000 43 H 10.472022 7.596062 0.000000 44 H 5.778458 4.165007 9.283869 0.000000 45 H 11.649218 9.215893 2.257400 10.094255 0.000000 46 H 8.466178 7.973284 4.789501 7.416754 4.295727 47 H 13.195564 11.109064 4.704657 11.264519 2.453954 48 H 10.508264 10.125166 6.341310 8.960239 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758299 0.0625711 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5466050176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000001 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000501 -0.000002494 -0.000001881 2 9 0.000000402 -0.000001786 -0.000000554 3 9 -0.000000196 0.000001121 0.000000368 4 8 -0.000000228 0.000001196 0.000000475 5 7 -0.000000028 -0.000000851 0.000002366 6 7 0.000000261 -0.000000048 -0.000001298 7 7 0.000000102 0.000000256 0.000003006 8 7 0.000000059 -0.000000763 0.000004486 9 7 -0.000000200 0.000002013 -0.000000642 10 6 0.000000051 0.000000039 0.000000033 11 6 0.000000004 -0.000000229 -0.000001183 12 6 0.000000081 -0.000000969 0.000001189 13 6 -0.000000188 0.000000337 0.000000158 14 6 -0.000000039 0.000000741 -0.000002286 15 6 0.000000119 -0.000001027 -0.000001182 16 6 0.000000045 -0.000000763 0.000000172 17 6 -0.000000274 0.000001571 0.000000564 18 6 0.000000063 -0.000000995 -0.000001403 19 6 0.000000382 -0.000000355 0.000000213 20 6 -0.000000410 0.000001853 0.000000562 21 6 0.000000169 -0.000001436 0.000003379 22 6 0.000000620 -0.000002268 -0.000001557 23 6 -0.000000319 0.000000891 0.000000005 24 6 0.000000166 -0.000000323 -0.000001191 25 6 -0.000000443 0.000000062 0.000004344 26 6 0.000000278 -0.000001117 -0.000001382 27 6 -0.000000173 0.000000986 -0.000000871 28 6 0.000000225 -0.000000474 -0.000001220 29 6 -0.000000262 0.000001572 -0.000000652 30 6 -0.000000084 0.000000859 -0.000000957 31 6 -0.000000487 0.000001378 -0.000000633 32 1 0.000000209 -0.000001013 -0.000001636 33 1 0.000000158 -0.000001171 0.000001173 34 1 0.000000335 -0.000002043 0.000000832 35 1 -0.000000227 0.000001668 -0.000001940 36 1 -0.000000139 0.000001280 -0.000002185 37 1 -0.000000012 0.000000594 -0.000003217 38 1 -0.000000277 0.000001238 0.000001467 39 1 -0.000000454 0.000002316 0.000000712 40 1 0.000000165 -0.000001177 -0.000000243 41 1 -0.000000593 0.000002833 0.000000751 42 1 0.000000346 -0.000002394 0.000002944 43 1 0.000000648 -0.000003034 -0.000001815 44 1 -0.000000327 0.000000921 0.000004971 45 1 0.000000452 -0.000002059 -0.000001843 46 1 -0.000000260 0.000001493 -0.000000567 47 1 0.000000254 -0.000001008 -0.000001528 48 1 -0.000000475 0.000002576 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000058 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -3.18D-11 DEPred=-2.06D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.81909238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36427 0.63573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 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1.92739 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 -0.00000 0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08527 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 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0.00473 D25 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D26 0.00827 0.00000 -0.00000 0.00000 -0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00001 -0.00000 0.00001 -0.91714 D31 1.24911 0.00000 0.00001 -0.00000 0.00001 1.24912 D32 -2.98518 0.00000 0.00001 -0.00000 0.00001 -2.98517 D33 -2.98774 0.00000 0.00001 -0.00000 0.00001 -2.98773 D34 -0.82148 0.00000 0.00001 -0.00000 0.00001 -0.82147 D35 1.22742 0.00000 0.00001 -0.00000 0.00001 1.22743 D36 1.17937 0.00000 0.00001 -0.00000 0.00001 1.17938 D37 -2.93755 0.00000 0.00001 -0.00000 0.00001 -2.93754 D38 -0.88865 0.00000 0.00001 -0.00000 0.00001 -0.88864 D39 1.16920 -0.00000 -0.00000 0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 0.00000 -0.00000 -0.91524 D41 -3.01619 0.00000 -0.00000 0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 -0.00000 0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 -0.00000 0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 -0.00000 0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 0.00000 0.00000 -0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 0.00000 -0.98097 D53 2.16579 0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00001 -0.00000 0.00001 1.12586 D55 -0.97615 0.00000 0.00001 -0.00000 0.00001 -0.97615 D56 -3.06591 0.00000 0.00001 -0.00000 0.00001 -3.06591 D57 -1.06801 -0.00000 0.00001 -0.00000 0.00000 -1.06801 D58 3.11316 -0.00000 0.00001 -0.00000 0.00001 3.11317 D59 1.02340 0.00000 0.00001 -0.00000 0.00001 1.02341 D60 -3.11751 -0.00000 0.00001 -0.00000 0.00000 -3.11751 D61 1.06366 0.00000 0.00001 -0.00000 0.00001 1.06367 D62 -1.02610 0.00000 0.00001 -0.00000 0.00001 -1.02609 D63 1.92638 0.00000 0.00002 -0.00000 0.00002 1.92640 D64 -1.24225 0.00000 0.00003 -0.00001 0.00002 -1.24223 D65 -2.17901 0.00000 0.00003 -0.00000 0.00002 -2.17899 D66 0.93555 0.00000 0.00003 -0.00001 0.00002 0.93557 D67 -0.11187 0.00000 0.00003 -0.00000 0.00002 -0.11185 D68 3.00269 0.00000 0.00003 -0.00001 0.00002 3.00271 D69 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 -0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 0.00000 -0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 -0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.743524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706908 2.571203 2 9 0 -3.564565 -1.105317 1.741169 3 9 0 -7.000137 -1.093522 -1.430083 4 8 0 -0.861770 0.275489 -1.258431 5 7 0 -2.122305 2.034145 0.721366 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818831 2.733226 -0.392174 8 7 0 -3.501158 3.733172 0.724261 9 7 0 8.640342 0.951408 -1.672331 10 6 0 -1.551566 -0.214000 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423458 0.801866 1.019791 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802939 -2.518186 -0.931501 15 6 0 0.476647 -1.387761 0.874396 16 6 0 -3.962204 -0.885175 0.468907 17 6 0 -3.505774 -0.253411 -1.770220 18 6 0 2.647600 -0.971232 1.061107 19 6 0 -5.297947 -1.106804 0.179769 20 6 0 -4.837867 -0.462826 -2.111786 21 6 0 -3.127356 2.640801 1.370098 22 6 0 2.399823 -1.308854 2.368513 23 6 0 -5.713306 -0.886414 -1.124685 24 6 0 3.942193 -0.567592 0.494659 25 6 0 -2.675513 3.740232 -0.346802 26 6 0 5.121647 -0.596133 1.253091 27 6 0 4.007549 -0.140636 -0.839278 28 6 0 6.330158 -0.206252 0.701560 29 6 0 5.211350 0.250888 -1.402128 30 6 0 6.381971 0.221136 -0.632896 31 6 0 7.627027 0.623688 -1.206339 32 1 0 -1.531040 -2.011384 1.027984 33 1 0 -0.364669 1.030350 1.166969 34 1 0 -1.837366 0.404576 1.946597 35 1 0 -0.144503 -2.104956 -1.696930 36 1 0 -1.792993 -2.678367 -1.366038 37 1 0 -0.405636 -3.485383 -0.613009 38 1 0 -1.054407 1.230730 -1.320754 39 1 0 -2.797410 0.069858 -2.524665 40 1 0 -5.986399 -1.439290 0.947409 41 1 0 -5.196563 -0.303448 -3.122337 42 1 0 -3.541985 2.262163 2.294082 43 1 0 3.082639 -1.341128 3.205488 44 1 0 -2.695533 4.502744 -1.113350 45 1 0 5.102663 -0.931978 2.284635 46 1 0 3.095840 -0.119948 -1.425693 47 1 0 7.237114 -0.232937 1.296022 48 1 0 5.251793 0.581258 -2.434670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065152 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802167 7 N 5.923241 4.725797 6.524354 2.776120 1.349364 8 N 7.145671 4.944602 6.338850 4.780482 2.188135 9 N 9.346871 12.839075 15.775455 9.535109 11.078658 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662767 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019603 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964929 4.387510 5.647982 19 C 6.529319 2.332935 2.342915 4.864034 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946702 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122761 5.182873 6.602921 25 C 7.064433 5.350643 6.575792 4.015617 2.087523 26 C 4.701110 8.714802 12.425155 6.547423 7.725020 27 C 4.970870 8.057681 11.064637 4.905009 6.688826 28 C 6.075239 9.989727 13.528781 7.469770 8.744364 29 C 6.288261 9.419994 12.285301 6.074869 7.840390 30 C 6.762082 10.311607 13.470139 7.270903 8.800212 31 C 8.186766 11.701666 14.729317 8.496094 10.037674 32 H 2.769124 2.337694 6.065936 3.302334 4.099990 33 H 3.271450 3.889745 7.435385 2.588338 2.072547 34 H 3.395936 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951427 6.934978 2.524534 5.185751 36 H 4.785604 3.907389 5.443361 3.099035 5.164636 37 H 3.825304 4.602793 7.062298 3.843018 5.932344 38 H 5.198611 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322140 3.853687 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753919 5.448803 42 H 5.850974 3.412644 6.090061 4.873477 2.130943 43 H 2.446807 6.810665 11.100099 6.172389 6.682423 44 H 7.999583 6.352468 7.067399 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041716 7.965040 46 H 4.899611 7.440495 10.142811 3.980832 6.039786 47 H 6.775534 10.845988 14.521417 8.507387 9.647207 48 H 7.111893 9.900017 12.406606 6.233192 8.151611 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686813 12.684553 0.000000 10 C 3.225045 2.970196 4.486084 10.372399 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418731 1.545763 13 C 4.665272 3.410805 4.381638 11.814031 1.533405 14 C 3.019226 5.375894 7.007239 10.087738 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648322 12.914414 2.574927 17 C 5.491363 3.696592 4.702691 12.206117 2.546351 18 C 1.376179 5.981976 7.749329 6.861573 4.432244 19 C 6.845840 5.213176 5.191366 14.210644 3.864400 20 C 6.826389 4.720847 5.237972 13.559325 3.841439 21 C 6.047902 2.196904 1.322915 12.271477 3.592774 22 C 2.313636 6.461954 7.933925 7.770538 4.805819 23 C 7.388279 5.367057 5.445436 14.481185 4.329588 24 C 2.452006 6.698602 8.599579 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729584 4.116153 26 C 3.740934 7.871579 9.663090 4.830547 6.827412 27 C 2.827273 6.511965 8.592539 4.832112 5.603626 28 C 4.874852 8.731712 10.591239 3.508915 7.926340 29 C 4.211897 7.523659 9.620584 3.510231 6.895696 30 C 5.068025 8.580309 10.576035 2.591131 7.960846 31 C 6.462643 9.712736 11.714632 1.162478 9.278425 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957519 2.728608 4.163989 9.442355 2.158854 34 H 4.052694 3.300425 3.916868 11.098559 2.193349 35 H 2.786643 5.283348 7.156328 9.301369 2.825795 36 H 4.056747 5.498583 6.956652 11.050953 2.763861 37 H 3.253733 6.380987 7.967313 10.130992 3.498647 38 H 3.779313 1.924604 4.053504 9.705142 1.932045 39 H 5.262973 3.549460 4.946782 11.503294 2.706995 40 H 7.578354 6.047561 5.742871 15.050581 4.727331 41 H 7.568411 5.299458 5.827951 13.969148 4.711577 42 H 6.398523 3.226009 2.151714 12.878648 4.001155 43 H 3.357428 7.319012 8.674756 7.741892 5.824659 44 H 7.098075 2.102355 2.148974 11.892288 4.950477 45 H 4.104283 8.276842 9.910809 5.632042 7.117899 46 H 2.445608 5.776050 7.936575 5.652445 4.823362 47 H 5.841745 9.677720 11.461562 3.490392 8.904960 48 H 4.841542 7.667886 9.824844 3.492912 7.224390 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562499 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696808 8.332072 6.600565 4.727167 27 C 5.215389 5.817240 7.052336 5.366754 4.118163 28 C 7.356755 7.825352 9.435241 7.674177 5.974062 29 C 6.577240 7.084486 8.321763 6.637841 5.503194 30 C 7.538502 7.999584 9.435858 7.695193 6.303438 31 C 8.912709 9.321946 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010182 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871272 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611315 43 H 4.945782 5.447440 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352772 6.869957 8.599344 6.909104 4.857626 46 H 4.561164 5.220554 6.206722 4.603938 3.709168 47 H 8.296817 8.726547 10.419209 8.650241 6.871338 48 H 7.040628 7.519371 8.571970 6.966049 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818532 4.491424 4.968084 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159366 25 C 4.869840 4.320259 7.246767 5.536081 5.045457 26 C 9.122217 9.148238 2.509674 10.487171 10.513424 27 C 8.110650 7.571617 2.480084 9.410855 8.942286 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431092 8.739454 3.759510 10.714059 10.099493 30 C 10.461350 9.964246 4.270470 11.783223 11.337535 31 C 11.806497 11.181525 5.699103 13.113766 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774082 4.169122 5.121119 35 H 4.555606 3.838193 4.085088 5.574611 4.989626 36 H 3.359766 2.996229 5.340806 4.140535 3.838752 37 H 4.536606 4.625541 4.294866 5.497349 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662457 4.779956 7.091264 4.347834 5.340089 43 H 7.571432 8.327543 2.219110 8.913142 9.580148 44 H 5.756533 4.869187 7.952468 6.317575 5.499396 45 H 9.245046 9.539784 2.743337 10.612904 10.879465 46 H 7.347861 6.611945 2.666417 8.602735 7.970696 47 H 11.248744 11.171924 4.654449 12.614968 12.548752 48 H 9.771331 8.822309 4.627364 10.999175 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812728 2.537657 9.795539 0.000000 25 C 2.088218 7.656712 5.589198 7.940997 0.000000 26 C 8.862138 3.026625 11.096589 1.402549 9.064183 27 C 7.970233 3.773518 9.753598 1.402124 7.743835 28 C 9.899355 4.409307 12.200115 2.423994 9.888170 29 C 9.106643 4.955321 10.987199 2.424555 8.688604 30 C 10.014693 5.216016 12.155832 2.801069 9.721312 31 C 11.241153 6.621022 13.425779 4.229721 10.797869 32 H 4.930324 4.212156 4.836413 5.685530 6.023366 33 H 3.204256 3.815495 6.126466 4.642680 3.869750 34 H 2.645209 4.589949 5.111002 6.037925 4.133856 35 H 6.389545 4.861604 5.729213 4.885452 6.511150 36 H 6.128663 5.779459 4.317198 6.388265 6.558665 37 H 6.990752 4.636524 5.931932 5.352014 7.578438 38 H 3.677785 5.656137 5.121140 5.612103 3.142319 39 H 4.678439 7.270163 3.372959 7.412483 4.269613 40 H 4.999993 8.506778 2.161903 9.977062 6.282069 41 H 5.756057 9.426842 2.144175 9.832054 5.514584 42 H 1.081217 6.932733 5.129926 8.201119 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461400 44 H 3.133818 8.477069 6.176577 8.506081 1.081398 45 H 9.018556 2.730277 11.340667 2.164136 9.447435 46 H 7.359780 4.036575 8.847549 2.145799 7.026628 47 H 10.755747 5.070228 13.190915 3.407444 10.804865 48 H 9.430171 5.897187 11.140176 3.408207 8.785242 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072391 7.515527 8.387993 33 H 5.722982 4.951012 6.823964 6.188683 7.029331 34 H 7.064717 6.497798 8.284423 7.805253 8.616550 35 H 6.221857 4.672650 7.160940 5.858504 7.009832 36 H 7.681652 6.353254 8.739101 7.592276 8.704864 37 H 6.510066 5.542088 7.606031 6.792125 7.733712 38 H 6.935831 5.266485 7.790152 6.342431 7.536057 39 H 8.799230 7.013722 9.684898 8.089072 9.373511 40 H 11.144193 10.235123 12.380565 11.565751 12.578988 41 H 11.211400 9.484437 12.144831 10.563667 11.854744 42 H 9.182158 8.519791 10.299922 9.712263 10.545989 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628442 8.158885 10.340776 8.982231 10.048089 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346566 3.260657 0.000000 34 H 9.978163 2.602797 1.779958 0.000000 35 H 8.251234 3.058823 4.252121 4.736963 0.000000 36 H 9.983278 2.498965 4.712835 4.525489 1.776459 37 H 9.042133 2.476301 4.854054 4.871675 1.774444 38 H 8.703384 4.031756 2.589335 3.459933 3.477964 39 H 10.522052 4.307734 4.524261 4.585401 3.528863 40 H 13.936278 4.492661 6.144198 4.648945 6.446967 41 H 12.999041 5.794676 6.597300 6.122058 5.549822 42 H 11.818814 4.889796 3.589301 2.545015 6.822227 43 H 6.631454 5.145561 4.654396 5.370171 5.918748 44 H 11.027736 6.955230 4.763435 5.186011 7.107041 45 H 4.580329 6.837420 5.915372 7.075638 6.690403 46 H 4.597039 5.568311 4.474394 5.998665 3.809678 47 H 2.673509 8.950712 7.707116 9.120079 8.182327 48 H 2.674384 8.044786 6.687161 8.335639 6.072892 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415591 0.000000 40 H 4.946918 6.145430 6.049636 4.949997 0.000000 41 H 4.506563 6.274904 4.770414 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346112 4.635670 43 H 6.816072 5.598822 6.649547 8.330696 9.346443 44 H 7.242015 8.324912 3.666387 4.653243 7.098189 45 H 7.995459 6.727375 7.455579 9.302913 11.180914 46 H 5.518129 4.924119 4.365764 5.997846 9.479416 47 H 9.726742 8.522583 8.816981 10.741554 13.283000 48 H 7.835569 7.201564 6.436675 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778466 4.165007 9.283883 0.000000 45 H 11.649225 9.215886 2.257404 10.094275 0.000000 46 H 8.466180 7.973199 4.789498 7.416660 4.295727 47 H 13.195574 11.109033 4.704658 11.264512 2.453955 48 H 10.508269 10.125071 6.341307 8.960130 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471561214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3120 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3133 642. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000002500 -0.000001728 2 9 0.000000382 -0.000001869 -0.000000254 3 9 -0.000000235 0.000001115 0.000000316 4 8 -0.000000292 0.000001191 0.000000541 5 7 0.000000011 -0.000000759 0.000002580 6 7 0.000000063 -0.000000208 -0.000001204 7 7 -0.000000203 0.000000276 0.000003077 8 7 -0.000000024 -0.000000953 0.000004409 9 7 -0.000000377 0.000001922 -0.000000589 10 6 -0.000000048 0.000000005 0.000000207 11 6 0.000000089 -0.000000259 -0.000001324 12 6 0.000000168 -0.000001106 0.000001111 13 6 -0.000000051 0.000000338 0.000000203 14 6 -0.000000079 0.000000882 -0.000002212 15 6 0.000000224 -0.000000880 -0.000001387 16 6 0.000000119 -0.000000608 -0.000000184 17 6 -0.000000282 0.000001588 0.000000550 18 6 0.000000269 -0.000000941 -0.000001348 19 6 0.000000018 -0.000000396 -0.000000068 20 6 -0.000000394 0.000001859 0.000000538 21 6 0.000000179 -0.000001524 0.000003264 22 6 0.000000469 -0.000002265 -0.000001625 23 6 -0.000000140 0.000000848 0.000000369 24 6 0.000000115 -0.000000358 -0.000001222 25 6 -0.000000142 0.000000305 0.000004198 26 6 0.000000253 -0.000001040 -0.000001477 27 6 -0.000000156 0.000000943 -0.000000762 28 6 0.000000132 -0.000000445 -0.000001351 29 6 -0.000000226 0.000001546 -0.000000626 30 6 -0.000000127 0.000000828 -0.000000874 31 6 -0.000000226 0.000001482 -0.000000727 32 1 0.000000278 -0.000001098 -0.000001601 33 1 0.000000168 -0.000001159 0.000001161 34 1 0.000000361 -0.000001988 0.000000827 35 1 -0.000000242 0.000001631 -0.000001944 36 1 -0.000000154 0.000001243 -0.000002207 37 1 0.000000029 0.000000555 -0.000003260 38 1 -0.000000268 0.000001238 0.000001485 39 1 -0.000000478 0.000002349 0.000000671 40 1 0.000000251 -0.000001174 -0.000000212 41 1 -0.000000570 0.000002846 0.000000752 42 1 0.000000355 -0.000002393 0.000002934 43 1 0.000000649 -0.000003034 -0.000001802 44 1 -0.000000387 0.000000988 0.000004986 45 1 0.000000458 -0.000002063 -0.000001761 46 1 -0.000000272 0.000001492 -0.000000616 47 1 0.000000243 -0.000001013 -0.000001495 48 1 -0.000000475 0.000002559 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001362 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 0.000000018 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= -6.82D-12 DEPred=-2.74D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.94159583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.643781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706885 2.571206 2 9 0 -3.564569 -1.105331 1.741162 3 9 0 -7.000130 -1.093527 -1.430103 4 8 0 -0.861769 0.275506 -1.258419 5 7 0 -2.122320 2.034145 0.721383 6 7 0 1.547178 -1.025366 0.236485 7 7 0 -1.818842 2.733236 -0.392150 8 7 0 -3.501189 3.733159 0.724277 9 7 0 8.640355 0.951365 -1.672349 10 6 0 -1.551568 -0.213993 -0.138213 11 6 0 -0.886392 -1.566796 0.263278 12 6 0 -1.423468 0.801867 1.019804 13 6 0 -3.028291 -0.454894 -0.473745 14 6 0 -0.802933 -2.518171 -0.931506 15 6 0 0.476651 -1.387751 0.874396 16 6 0 -3.962204 -0.885182 0.468900 17 6 0 -3.505768 -0.253400 -1.770221 18 6 0 2.647604 -0.971222 1.061107 19 6 0 -5.297946 -1.106814 0.179756 20 6 0 -4.837860 -0.462817 -2.111792 21 6 0 -3.127383 2.640787 1.370109 22 6 0 2.399825 -1.308834 2.368515 23 6 0 -5.713301 -0.886416 -1.124698 24 6 0 3.942199 -0.567591 0.494656 25 6 0 -2.675533 3.740234 -0.346778 26 6 0 5.121647 -0.596103 1.253097 27 6 0 4.007561 -0.140675 -0.839293 28 6 0 6.330160 -0.206233 0.701562 29 6 0 5.211364 0.250838 -1.402147 30 6 0 6.381981 0.221115 -0.632906 31 6 0 7.627038 0.623655 -1.206354 32 1 0 -1.531034 -2.011383 1.027982 33 1 0 -0.364680 1.030357 1.166986 34 1 0 -1.837376 0.404571 1.946607 35 1 0 -0.144502 -2.104934 -1.696935 36 1 0 -1.792987 -2.678357 -1.366041 37 1 0 -0.405622 -3.485368 -0.613020 38 1 0 -1.054408 1.230747 -1.320735 39 1 0 -2.797403 0.069878 -2.524660 40 1 0 -5.986398 -1.439309 0.947391 41 1 0 -5.196552 -0.303433 -3.122344 42 1 0 -3.542017 2.262139 2.294087 43 1 0 3.082639 -1.341104 3.205491 44 1 0 -2.695553 4.502752 -1.113321 45 1 0 5.102658 -0.931916 2.284652 46 1 0 3.095856 -0.120009 -1.425716 47 1 0 7.237112 -0.232895 1.296031 48 1 0 5.251812 0.581177 -2.434698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602946 4.267239 6.291518 0.000000 5 N 5.065139 3.602269 6.180958 2.932816 0.000000 6 N 2.560107 5.329204 8.708538 3.119300 4.802182 7 N 5.923225 4.725799 6.524354 2.776120 1.349364 8 N 7.145659 4.944599 6.338835 4.780479 2.188135 9 N 9.346872 12.839090 15.775456 9.535118 11.078697 10 C 3.854541 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361549 2.389612 3.834599 12 C 3.662754 2.956701 6.379163 2.404758 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905930 14 C 3.915665 4.094620 6.378359 2.813355 5.019602 15 C 1.747746 4.142765 7.829401 3.017730 4.299701 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249382 3.613731 3.609994 2.744525 3.654432 18 C 2.535797 6.250725 9.964931 4.387508 5.647992 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133118 4.651436 21 C 5.946691 3.789751 6.065019 4.199610 1.341273 22 C 1.711199 6.000749 10.140759 5.128623 5.859892 23 C 7.488705 3.588611 1.338692 4.990521 4.983255 24 C 3.976587 7.628532 11.122763 5.182875 6.602940 25 C 7.064419 5.350643 6.575787 4.015615 2.087523 26 C 4.701110 8.714808 12.425155 6.547418 7.725023 27 C 4.970871 8.057697 11.064639 4.905023 6.688871 28 C 6.075239 9.989735 13.528781 7.469769 8.744375 29 C 6.288261 9.420010 12.285303 6.074884 7.840439 30 C 6.762083 10.311621 13.470140 7.270910 8.800245 31 C 8.186767 11.701680 14.729318 8.496103 10.037710 32 H 2.769125 2.337696 6.065941 3.302334 4.099990 33 H 3.271434 3.889747 7.435384 2.588337 2.072547 34 H 3.395925 2.303304 6.348266 3.352709 2.058610 35 H 4.378578 4.951422 6.934968 2.524533 5.185750 36 H 4.785609 3.907381 5.443356 3.099041 5.164637 37 H 3.825316 4.602793 7.062298 3.843018 5.932344 38 H 5.198597 4.597106 6.384811 0.976462 2.440518 39 H 6.457113 4.490758 4.496051 2.322139 3.853684 40 H 6.932524 2.570383 2.607622 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448799 42 H 5.850966 3.412636 6.090043 4.873473 2.130943 43 H 2.446807 6.810670 11.100101 6.172380 6.682417 44 H 7.999568 6.352469 7.067395 4.610143 3.128699 45 H 4.432395 8.685982 12.661082 7.041705 7.965026 46 H 4.899612 7.440514 10.142814 3.980857 6.039849 47 H 6.775534 10.845995 14.521416 8.507382 9.647209 48 H 7.111894 9.900036 12.406608 6.233213 8.151674 6 7 8 9 10 6 N 0.000000 7 N 5.084522 0.000000 8 N 6.954675 2.253119 0.000000 9 N 7.606857 10.686850 12.684607 0.000000 10 C 3.225051 2.970198 4.486080 10.372411 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574508 2.424895 3.605097 10.418760 1.545763 13 C 4.665275 3.410806 4.381629 11.814039 1.533404 14 C 3.019220 5.375895 7.007234 10.087725 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516064 4.292826 4.648314 12.914424 2.574927 17 C 5.491363 3.696591 4.702678 12.206119 2.546351 18 C 1.376179 5.981982 7.749342 6.861573 4.432246 19 C 6.845844 5.213178 5.191356 14.210651 3.864400 20 C 6.826389 4.720846 5.237956 13.559325 3.841438 21 C 6.047918 2.196903 1.322915 12.271526 3.592770 22 C 2.313635 6.461946 7.933925 7.770540 4.805815 23 C 7.388280 5.367058 5.445422 14.481187 4.329588 24 C 2.452006 6.698617 8.599604 5.392199 5.541392 25 C 6.393937 1.322884 1.352374 11.729631 4.116152 26 C 3.740935 7.871577 9.663098 4.830547 6.827412 27 C 2.827272 6.512010 8.592594 4.832112 5.603642 28 C 4.874853 8.731719 10.591258 3.508915 7.926343 29 C 4.211896 7.523709 9.620645 3.510231 6.895712 30 C 5.068025 8.580339 10.576078 2.591131 7.960856 31 C 6.462643 9.712770 11.714682 1.162478 9.278436 32 H 3.327775 4.960949 6.080584 10.932832 2.142672 33 H 2.957538 2.728606 4.163990 9.442389 2.158854 34 H 4.052708 3.300425 3.916868 11.098588 2.193349 35 H 2.786640 5.283348 7.156322 9.301359 2.825793 36 H 4.056744 5.498588 6.956645 11.050942 2.763863 37 H 3.253720 6.380988 7.967310 10.130966 3.498647 38 H 3.779317 1.924604 4.053501 9.705159 1.932045 39 H 5.262972 3.549458 4.946769 11.503294 2.706995 40 H 7.578358 6.047563 5.742862 15.050590 4.727331 41 H 7.568410 5.299457 5.827934 13.969145 4.711576 42 H 6.398541 3.226009 2.151714 12.878700 4.001150 43 H 3.357428 7.319001 8.674754 7.741895 5.824655 44 H 7.098087 2.102355 2.148974 11.892336 4.950477 45 H 4.104285 8.276821 9.910796 5.632042 7.117893 46 H 2.445606 5.776116 7.936647 5.652445 4.823385 47 H 5.841745 9.677716 11.461570 3.490393 8.904959 48 H 4.841541 7.667954 9.824924 3.492912 7.224411 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822144 4.485581 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440628 5.902385 4.274314 2.218422 19 C 4.436256 4.400037 2.450182 4.840659 5.823008 20 C 4.740657 4.802540 2.440860 4.679551 6.165781 21 C 4.893963 2.531337 3.604561 6.108630 5.428067 22 C 3.911239 4.570738 6.186445 4.755028 2.436640 23 C 5.068377 5.084472 2.796288 5.177998 6.524049 24 C 4.936318 5.562515 7.038340 5.324938 3.581464 25 C 5.633628 3.474077 4.211848 6.558672 6.141967 26 C 6.165916 6.696811 8.332072 6.600567 4.727168 27 C 5.215387 5.817277 7.052346 5.366735 4.118162 28 C 7.356755 7.825362 9.435242 7.674176 5.974063 29 C 6.577238 7.084524 8.321773 6.637822 5.503193 30 C 7.538502 7.999610 9.435865 7.695182 6.303438 31 C 8.912709 9.321974 10.734805 9.000612 7.713839 32 H 1.094529 2.815318 2.630517 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145815 2.576954 34 H 2.761206 1.090013 2.831089 4.230370 3.117174 35 H 2.163891 4.179225 3.540490 1.090952 2.740789 36 H 2.170751 4.235654 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718604 38 H 3.219251 2.407959 2.730384 3.777450 3.744232 39 H 3.755432 3.871270 2.129542 3.635114 4.939403 40 H 5.147264 5.084137 3.426236 5.618052 6.463667 41 H 5.624589 5.710976 3.426277 5.385975 7.023882 42 H 5.083038 2.871313 3.912426 6.384231 5.611320 43 H 4.945782 5.447436 7.187880 5.796370 3.496763 44 H 6.481320 4.457014 5.009793 7.273818 6.979393 45 H 6.352775 6.869947 8.599340 6.909116 4.857628 46 H 4.561161 5.220605 6.206737 4.603909 3.709167 47 H 8.296817 8.726550 10.419208 8.650244 6.871339 48 H 7.040626 7.519419 8.571983 6.966023 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636842 6.811437 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733841 4.287326 6.818546 4.491414 4.968071 22 C 6.653077 7.288285 1.372841 8.005445 8.554120 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910822 7.791059 1.469612 9.261220 9.159366 25 C 4.869839 4.320253 7.246775 5.536078 5.045450 26 C 9.122220 9.148235 2.509675 10.487174 10.513422 27 C 8.110661 7.571622 2.480084 9.410864 8.942288 28 C 10.317357 10.141865 3.778320 11.674595 11.519786 29 C 9.431103 8.739458 3.759510 10.714067 10.099495 30 C 10.461359 9.964248 4.270471 11.783230 11.337535 31 C 11.806506 11.181527 5.699103 13.113773 12.544876 32 H 2.737058 3.849678 4.306280 3.965773 4.815739 33 H 4.135069 4.487945 3.618202 5.466190 5.743631 34 H 2.891708 4.126895 4.774093 4.169124 5.121120 35 H 4.555599 3.838185 4.085089 5.574603 4.989616 36 H 3.359760 2.996231 5.340805 4.140528 3.838752 37 H 4.536606 4.625542 4.294859 5.497349 5.570177 38 H 4.016868 2.900671 4.922066 5.071812 4.220004 39 H 3.351164 1.084190 6.602251 3.866676 2.148881 40 H 2.152527 3.865917 8.647429 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662444 4.779942 7.091281 4.347819 5.340072 43 H 7.571434 8.327540 2.219110 8.913146 9.580146 44 H 5.756532 4.869183 7.952475 6.317573 5.499390 45 H 9.245046 9.539779 2.743337 10.612905 10.879461 46 H 7.347875 6.611953 2.666417 8.602746 7.970701 47 H 11.248746 11.171920 4.654449 12.614970 12.548748 48 H 9.771345 8.822317 4.627364 10.999186 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035096 8.843290 0.000000 24 C 7.812752 2.537657 9.795541 0.000000 25 C 2.088218 7.656707 5.589193 7.941016 0.000000 26 C 8.862148 3.026625 11.096589 1.402549 9.064184 27 C 7.970284 3.773519 9.753602 1.402124 7.743886 28 C 9.899374 4.409307 12.200116 2.423994 9.888181 29 C 9.106699 4.955322 10.987203 2.424555 8.688661 30 C 10.014734 5.216017 12.155835 2.801070 9.721349 31 C 11.241199 6.621023 13.425782 4.229721 10.797912 32 H 4.930322 4.212156 4.836418 5.685530 6.023366 33 H 3.204259 3.815491 6.126465 4.642701 3.869749 34 H 2.645209 4.589949 5.111003 6.037942 4.133856 35 H 6.389539 4.861610 5.729203 4.885449 6.511147 36 H 6.128656 5.779461 4.317194 6.388261 6.558666 37 H 6.990749 4.636527 5.931932 5.352000 7.578437 38 H 3.677782 5.656126 5.121141 5.612107 3.142318 39 H 4.678428 7.270157 3.372959 7.412481 4.269606 40 H 4.999984 8.506783 2.161903 9.977068 6.282067 41 H 5.756043 9.426840 2.144175 9.832052 5.514576 42 H 1.081217 6.932739 5.129909 8.201147 3.147973 43 H 7.601872 1.080651 9.814573 2.947166 8.461392 44 H 3.133819 8.477062 6.176574 8.506099 1.081399 45 H 9.018546 2.730276 11.340666 2.164136 9.447416 46 H 7.359847 4.036576 8.847556 2.145799 7.026700 47 H 10.755756 5.070227 13.190914 3.407444 10.804865 48 H 9.430243 5.897188 11.140181 3.408207 8.785320 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136962 8.072390 7.515524 8.387992 33 H 5.722987 4.951057 6.823977 6.188729 7.029361 34 H 7.064723 6.497833 8.284435 7.805288 8.616575 35 H 6.221863 4.672632 7.160942 5.858486 7.009824 36 H 7.681655 6.353239 8.739101 7.592260 8.704856 37 H 6.510065 5.542054 7.606024 6.792090 7.733690 38 H 6.935824 5.266509 7.790151 6.342457 7.536070 39 H 8.799224 7.013725 9.684893 8.089075 9.373510 40 H 11.144197 10.235131 12.380570 11.565760 12.578996 41 H 11.211395 9.484436 12.144826 10.563665 11.854741 42 H 9.182172 8.519843 10.299945 9.712320 10.546033 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628441 8.158936 10.340785 8.982290 10.048126 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346598 3.260657 0.000000 34 H 9.978191 2.602797 1.779958 0.000000 35 H 8.251224 3.058823 4.252125 4.736965 0.000000 36 H 9.983268 2.498963 4.712838 4.525489 1.776459 37 H 9.042109 2.476302 4.854057 4.871677 1.774444 38 H 8.703399 4.031756 2.589332 3.459932 3.477963 39 H 10.522052 4.307738 4.524259 4.585401 3.528856 40 H 13.936286 4.492664 6.144199 4.648947 6.446958 41 H 12.999038 5.794681 6.597298 6.122058 5.549812 42 H 11.818862 4.889792 3.589305 2.545015 6.822220 43 H 6.631456 5.145561 4.654389 5.370170 5.918754 44 H 11.027780 6.955231 4.763434 5.186011 7.107038 45 H 4.580329 6.837422 5.915359 7.075631 6.690418 46 H 4.597039 5.568307 4.474456 5.998710 3.809647 47 H 2.673509 8.950712 7.707120 9.120084 8.182334 48 H 2.674384 8.044783 6.687218 8.335683 6.072865 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978523 4.812850 0.000000 39 H 3.147070 4.691989 2.415592 0.000000 40 H 4.946909 6.145430 6.049638 4.949997 0.000000 41 H 4.506565 6.274905 4.770415 2.500501 4.298466 42 H 6.392507 7.163943 4.507650 5.346100 4.635656 43 H 6.816075 5.598827 6.649534 8.330690 9.346448 44 H 7.242018 8.324911 3.666387 4.653238 7.098188 45 H 7.995469 6.727390 7.455561 9.302905 11.180916 46 H 5.518106 4.924070 4.365806 5.997853 9.479427 47 H 9.726746 8.522583 8.816973 10.741548 13.283004 48 H 7.835546 7.201518 6.436713 8.065940 11.908747 41 42 43 44 45 41 H 0.000000 42 H 6.217505 0.000000 43 H 10.472023 7.596057 0.000000 44 H 5.778458 4.165007 9.283873 0.000000 45 H 11.649220 9.215882 2.257400 10.094252 0.000000 46 H 8.466182 7.973263 4.789501 7.416733 4.295727 47 H 13.195568 11.109047 4.704657 11.264509 2.453954 48 H 10.508269 10.125141 6.341310 8.960212 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468630959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2897 1253. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000504 -0.000002500 -0.000001808 2 9 0.000000387 -0.000001828 -0.000000451 3 9 -0.000000170 0.000001123 0.000000360 4 8 -0.000000192 0.000001171 0.000000464 5 7 0.000000050 -0.000000890 0.000002337 6 7 0.000000174 -0.000000120 -0.000001285 7 7 -0.000000009 0.000000344 0.000003056 8 7 0.000000043 -0.000000728 0.000004448 9 7 -0.000000191 0.000002017 -0.000000652 10 6 0.000000081 0.000000092 0.000000089 11 6 0.000000084 -0.000000314 -0.000001210 12 6 0.000000135 -0.000001019 0.000001195 13 6 -0.000000112 0.000000341 0.000000169 14 6 -0.000000049 0.000000795 -0.000002284 15 6 0.000000153 -0.000000907 -0.000001232 16 6 0.000000048 -0.000000705 0.000000166 17 6 -0.000000358 0.000001570 0.000000445 18 6 0.000000112 -0.000000987 -0.000001382 19 6 0.000000249 -0.000000384 0.000000146 20 6 -0.000000371 0.000001862 0.000000560 21 6 0.000000120 -0.000001396 0.000003302 22 6 0.000000564 -0.000002263 -0.000001593 23 6 -0.000000303 0.000000888 0.000000057 24 6 0.000000138 -0.000000332 -0.000001200 25 6 -0.000000377 0.000000026 0.000004335 26 6 0.000000338 -0.000001095 -0.000001385 27 6 -0.000000127 0.000001010 -0.000000923 28 6 0.000000217 -0.000000433 -0.000001391 29 6 -0.000000147 0.000001576 -0.000000563 30 6 0.000000011 0.000000910 -0.000000988 31 6 -0.000000724 0.000001278 -0.000000523 32 1 0.000000230 -0.000001046 -0.000001605 33 1 0.000000172 -0.000001194 0.000001170 34 1 0.000000333 -0.000002022 0.000000812 35 1 -0.000000233 0.000001652 -0.000001942 36 1 -0.000000147 0.000001269 -0.000002194 37 1 -0.000000006 0.000000584 -0.000003226 38 1 -0.000000312 0.000001234 0.000001493 39 1 -0.000000458 0.000002327 0.000000701 40 1 0.000000186 -0.000001177 -0.000000218 41 1 -0.000000581 0.000002832 0.000000761 42 1 0.000000333 -0.000002408 0.000002986 43 1 0.000000656 -0.000003048 -0.000001810 44 1 -0.000000347 0.000000928 0.000004999 45 1 0.000000451 -0.000002087 -0.000001818 46 1 -0.000000270 0.000001507 -0.000000575 47 1 0.000000221 -0.000001036 -0.000001511 48 1 -0.000000506 0.000002579 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001365 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 0.000000054 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= 2.27D-11 DEPred=-3.64D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.26046315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18775 0.81225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.126369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706901 2.571205 2 9 0 -3.564566 -1.105320 1.741167 3 9 0 -7.000135 -1.093524 -1.430089 4 8 0 -0.861770 0.275493 -1.258428 5 7 0 -2.122309 2.034145 0.721370 6 7 0 1.547175 -1.025369 0.236487 7 7 0 -1.818834 2.733229 -0.392168 8 7 0 -3.501168 3.733167 0.724264 9 7 0 8.640345 0.951396 -1.672336 10 6 0 -1.551567 -0.213998 -0.138218 11 6 0 -0.886395 -1.566801 0.263279 12 6 0 -1.423461 0.801867 1.019794 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802937 -2.518182 -0.931501 15 6 0 0.476648 -1.387758 0.874397 16 6 0 -3.962204 -0.885177 0.468905 17 6 0 -3.505772 -0.253409 -1.770220 18 6 0 2.647601 -0.971229 1.061108 19 6 0 -5.297947 -1.106807 0.179765 20 6 0 -4.837865 -0.462824 -2.111788 21 6 0 -3.127365 2.640797 1.370100 22 6 0 2.399824 -1.308847 2.368514 23 6 0 -5.713304 -0.886415 -1.124689 24 6 0 3.942195 -0.567591 0.494658 25 6 0 -2.675519 3.740232 -0.346797 26 6 0 5.121648 -0.596129 1.253091 27 6 0 4.007552 -0.140642 -0.839281 28 6 0 6.330159 -0.206251 0.701559 29 6 0 5.211353 0.250878 -1.402132 30 6 0 6.381974 0.221130 -0.632899 31 6 0 7.627030 0.623678 -1.206343 32 1 0 -1.531038 -2.011383 1.027984 33 1 0 -0.364672 1.030352 1.166973 34 1 0 -1.837369 0.404576 1.946600 35 1 0 -0.144503 -2.104951 -1.696930 36 1 0 -1.792991 -2.678364 -1.366037 37 1 0 -0.405632 -3.485379 -0.613010 38 1 0 -1.054407 1.230734 -1.320749 39 1 0 -2.797407 0.069863 -2.524664 40 1 0 -5.986398 -1.439295 0.947404 41 1 0 -5.196559 -0.303445 -3.122339 42 1 0 -3.541995 2.262156 2.294082 43 1 0 3.082639 -1.341120 3.205489 44 1 0 -2.695539 4.502746 -1.113344 45 1 0 5.102663 -0.931969 2.284637 46 1 0 3.095843 -0.119958 -1.425697 47 1 0 7.237115 -0.232933 1.296022 48 1 0 5.251797 0.581243 -2.434675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065148 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708537 3.119299 4.802171 7 N 5.923237 4.725797 6.524354 2.776120 1.349364 8 N 7.145668 4.944600 6.338845 4.780481 2.188135 9 N 9.346871 12.839079 15.775455 9.535112 11.078669 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662763 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915660 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250719 9.964929 4.387510 5.647985 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946699 3.789753 6.065027 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128629 5.859895 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628525 11.122762 5.182873 6.602927 25 C 7.064429 5.350642 6.575790 4.015616 2.087523 26 C 4.701110 8.714804 12.425155 6.547422 7.725023 27 C 4.970870 8.057685 11.064637 4.905012 6.688836 28 C 6.075239 9.989730 13.528781 7.469770 8.744369 29 C 6.288261 9.419998 12.285301 6.074872 7.840402 30 C 6.762082 10.311611 13.470139 7.270905 8.800222 31 C 8.186766 11.701670 14.729317 8.496097 10.037684 32 H 2.769124 2.337695 6.065938 3.302334 4.099990 33 H 3.271446 3.889745 7.435385 2.588337 2.072547 34 H 3.395933 2.303302 6.348266 3.352709 2.058610 35 H 4.378573 4.951425 6.934975 2.524534 5.185751 36 H 4.785606 3.907386 5.443360 3.099037 5.164636 37 H 3.825307 4.602793 7.062298 3.843018 5.932344 38 H 5.198607 4.597106 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850972 3.412641 6.090055 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172386 6.682421 44 H 7.999579 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685982 12.661082 7.041714 7.965040 46 H 4.899611 7.440499 10.142811 3.980836 6.039799 47 H 6.775534 10.845991 14.521417 8.507387 9.647211 48 H 7.111893 9.900021 12.406606 6.233196 8.151625 6 7 8 9 10 6 N 0.000000 7 N 5.084513 0.000000 8 N 6.954664 2.253119 0.000000 9 N 7.606857 10.686823 12.684569 0.000000 10 C 3.225046 2.970197 4.486082 10.372402 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574498 2.424895 3.605097 10.418739 1.545763 13 C 4.665272 3.410805 4.381635 11.814033 1.533405 14 C 3.019224 5.375894 7.007237 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516061 4.292825 4.648319 12.914417 2.574927 17 C 5.491363 3.696592 4.702687 12.206117 2.546351 18 C 1.376179 5.981978 7.749333 6.861573 4.432244 19 C 6.845841 5.213177 5.191362 14.210646 3.864400 20 C 6.826389 4.720847 5.237966 13.559325 3.841438 21 C 6.047906 2.196904 1.322915 12.271491 3.592773 22 C 2.313636 6.461952 7.933926 7.770539 4.805818 23 C 7.388279 5.367058 5.445431 14.481185 4.329588 24 C 2.452006 6.698606 8.599587 5.392198 5.541388 25 C 6.393928 1.322884 1.352374 11.729597 4.116152 26 C 3.740934 7.871581 9.663096 4.830547 6.827412 27 C 2.827273 6.511975 8.592552 4.832112 5.603630 28 C 4.874852 8.731716 10.591248 3.508915 7.926341 29 C 4.211897 7.523671 9.620599 3.510231 6.895700 30 C 5.068025 8.580317 10.576048 2.591131 7.960849 31 C 6.462643 9.712745 11.714647 1.162478 9.278428 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957525 2.728607 4.163989 9.442364 2.158854 34 H 4.052698 3.300425 3.916868 11.098567 2.193349 35 H 2.786642 5.283348 7.156326 9.301366 2.825795 36 H 4.056746 5.498585 6.956649 11.050950 2.763861 37 H 3.253729 6.380987 7.967312 10.130985 3.498647 38 H 3.779314 1.924604 4.053503 9.705147 1.932045 39 H 5.262972 3.549460 4.946778 11.503293 2.706995 40 H 7.578355 6.047562 5.742868 15.050584 4.727331 41 H 7.568411 5.299458 5.827945 13.969147 4.711577 42 H 6.398528 3.226009 2.151714 12.878664 4.001153 43 H 3.357428 7.319009 8.674756 7.741893 5.824658 44 H 7.098078 2.102355 2.148974 11.892302 4.950476 45 H 4.104283 8.276840 9.910811 5.632042 7.117899 46 H 2.445608 5.776063 7.936590 5.652445 4.823366 47 H 5.841745 9.677722 11.461569 3.490392 8.904960 48 H 4.841542 7.667900 9.824862 3.492912 7.224395 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823006 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570740 6.186446 4.755026 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936318 5.562504 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558673 6.141966 26 C 6.165915 6.696811 8.332073 6.600564 4.727167 27 C 5.215389 5.817249 7.052338 5.366750 4.118163 28 C 7.356755 7.825356 9.435241 7.674176 5.974062 29 C 6.577239 7.084495 8.321765 6.637837 5.503194 30 C 7.538502 7.999592 9.435860 7.695190 6.303438 31 C 8.912709 9.321954 10.734799 9.000620 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463665 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611316 43 H 4.945783 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352773 6.869957 8.599343 6.909106 4.857627 46 H 4.561163 5.220565 6.206725 4.603933 3.709168 47 H 8.296817 8.726550 10.419209 8.650240 6.871338 48 H 7.040628 7.519382 8.571972 6.966044 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733846 4.287334 6.818536 4.491421 4.968079 22 C 6.653075 7.288287 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261216 9.159366 25 C 4.869839 4.320257 7.246769 5.536080 5.045455 26 C 9.122218 9.148237 2.509675 10.487172 10.513424 27 C 8.110652 7.571618 2.480084 9.410857 8.942285 28 C 10.317355 10.141867 3.778320 11.674593 11.519788 29 C 9.431095 8.739454 3.759510 10.714060 10.099493 30 C 10.461353 9.964246 4.270470 11.783225 11.337535 31 C 11.806500 11.181525 5.699103 13.113767 12.544876 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891707 4.126895 4.774085 4.169122 5.121120 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359764 2.996230 5.340806 4.140533 3.838752 37 H 4.536606 4.625542 4.294864 5.497349 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662452 4.779951 7.091269 4.347829 5.340083 43 H 7.571432 8.327542 2.219110 8.913144 9.580147 44 H 5.756532 4.869186 7.952470 6.317574 5.499394 45 H 9.245047 9.539784 2.743337 10.612905 10.879465 46 H 7.347864 6.611946 2.666417 8.602737 7.970696 47 H 11.248746 11.171923 4.654449 12.614969 12.548751 48 H 9.771334 8.822310 4.627364 10.999177 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035105 8.843289 0.000000 24 C 7.812735 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589196 7.941003 0.000000 26 C 8.862144 3.026626 11.096590 1.402549 9.064187 27 C 7.970245 3.773518 9.753598 1.402124 7.743847 28 C 9.899363 4.409307 12.200116 2.423994 9.888176 29 C 9.106657 4.955321 10.987199 2.424555 8.688618 30 C 10.014705 5.216017 12.155833 2.801069 9.721322 31 C 11.241167 6.621023 13.425780 4.229721 10.797881 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815494 6.126466 4.642686 3.869750 34 H 2.645209 4.589949 5.111003 6.037930 4.133856 35 H 6.389543 4.861606 5.729210 4.885451 6.511149 36 H 6.128661 5.779459 4.317197 6.388264 6.558665 37 H 6.990750 4.636525 5.931932 5.352010 7.578437 38 H 3.677784 5.656134 5.121141 5.612104 3.142318 39 H 4.678435 7.270161 3.372959 7.412482 4.269610 40 H 4.999990 8.506779 2.161903 9.977064 6.282068 41 H 5.756052 9.426842 2.144175 9.832053 5.514581 42 H 1.081217 6.932735 5.129920 8.201127 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461398 44 H 3.133818 8.477068 6.176576 8.506086 1.081399 45 H 9.018559 2.730277 11.340667 2.164136 9.447435 46 H 7.359794 4.036575 8.847550 2.145799 7.026643 47 H 10.755754 5.070228 13.190915 3.407444 10.804869 48 H 9.430187 5.897187 11.140176 3.408207 8.785260 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072390 7.515526 8.387992 33 H 5.722986 4.951023 6.823970 6.188694 7.029339 34 H 7.064721 6.497806 8.284428 7.805261 8.616557 35 H 6.221858 4.672647 7.160940 5.858500 7.009830 36 H 7.681652 6.353251 8.739100 7.592273 8.704862 37 H 6.510064 5.542080 7.606028 6.792117 7.733706 38 H 6.935830 5.266490 7.790153 6.342436 7.536060 39 H 8.799228 7.013722 9.684897 8.089072 9.373511 40 H 11.144195 10.235125 12.380567 11.565753 12.578991 41 H 11.211399 9.484436 12.144830 10.563665 11.854743 42 H 9.182165 8.519804 10.299931 9.712278 10.546002 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628445 8.158897 10.340781 8.982245 10.048100 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346575 3.260657 0.000000 34 H 9.978171 2.602797 1.779958 0.000000 35 H 8.251231 3.058822 4.252122 4.736964 0.000000 36 H 9.983275 2.498964 4.712836 4.525489 1.776459 37 H 9.042127 2.476301 4.854055 4.871675 1.774444 38 H 8.703387 4.031756 2.589334 3.459933 3.477964 39 H 10.522052 4.307735 4.524260 4.585401 3.528861 40 H 13.936280 4.492662 6.144199 4.648946 6.446964 41 H 12.999040 5.794677 6.597299 6.122058 5.549819 42 H 11.818828 4.889794 3.589303 2.545015 6.822225 43 H 6.631454 5.145561 4.654394 5.370171 5.918750 44 H 11.027749 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837420 5.915372 7.075639 6.690405 46 H 4.597038 5.568310 4.474407 5.998675 3.809673 47 H 2.673509 8.950712 7.707120 9.120083 8.182328 48 H 2.674384 8.044786 6.687174 8.335649 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346108 4.635665 43 H 6.816073 5.598823 6.649543 8.330695 9.346445 44 H 7.242016 8.324911 3.666387 4.653241 7.098189 45 H 7.995460 6.727376 7.455576 9.302911 11.180915 46 H 5.518125 4.924109 4.365771 5.997846 9.479418 47 H 9.726742 8.522581 8.816980 10.741553 13.283002 48 H 7.835564 7.201554 6.436682 8.065934 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217517 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778463 4.165007 9.283880 0.000000 45 H 11.649224 9.215890 2.257403 10.094274 0.000000 46 H 8.466180 7.973212 4.789499 7.416674 4.295727 47 H 13.195573 11.109041 4.704658 11.264515 2.453955 48 H 10.508268 10.125087 6.341307 8.960148 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471144899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3685 2943. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000547 -0.000002503 -0.000001744 2 9 0.000000363 -0.000001857 -0.000000357 3 9 -0.000000255 0.000001111 0.000000313 4 8 -0.000000245 0.000001193 0.000000517 5 7 0.000000019 -0.000000801 0.000002514 6 7 0.000000088 -0.000000187 -0.000001219 7 7 -0.000000166 0.000000272 0.000003109 8 7 -0.000000003 -0.000000866 0.000004400 9 7 -0.000000342 0.000001952 -0.000000597 10 6 -0.000000037 0.000000040 0.000000163 11 6 0.000000099 -0.000000297 -0.000001280 12 6 0.000000154 -0.000001058 0.000001123 13 6 -0.000000104 0.000000320 0.000000220 14 6 -0.000000078 0.000000853 -0.000002232 15 6 0.000000216 -0.000000868 -0.000001341 16 6 0.000000132 -0.000000623 -0.000000057 17 6 -0.000000289 0.000001580 0.000000535 18 6 0.000000224 -0.000000958 -0.000001350 19 6 0.000000114 -0.000000395 0.000000017 20 6 -0.000000389 0.000001866 0.000000518 21 6 0.000000200 -0.000001509 0.000003235 22 6 0.000000492 -0.000002259 -0.000001637 23 6 -0.000000157 0.000000865 0.000000290 24 6 0.000000118 -0.000000357 -0.000001203 25 6 -0.000000228 0.000000253 0.000004240 26 6 0.000000278 -0.000001052 -0.000001447 27 6 -0.000000153 0.000000961 -0.000000816 28 6 0.000000135 -0.000000458 -0.000001323 29 6 -0.000000240 0.000001552 -0.000000627 30 6 -0.000000113 0.000000847 -0.000000894 31 6 -0.000000282 0.000001440 -0.000000711 32 1 0.000000273 -0.000001086 -0.000001601 33 1 0.000000184 -0.000001177 0.000001166 34 1 0.000000352 -0.000002000 0.000000823 35 1 -0.000000235 0.000001639 -0.000001950 36 1 -0.000000150 0.000001250 -0.000002204 37 1 0.000000019 0.000000566 -0.000003253 38 1 -0.000000288 0.000001229 0.000001492 39 1 -0.000000476 0.000002348 0.000000670 40 1 0.000000228 -0.000001176 -0.000000210 41 1 -0.000000573 0.000002843 0.000000755 42 1 0.000000343 -0.000002398 0.000002958 43 1 0.000000651 -0.000003040 -0.000001805 44 1 -0.000000376 0.000000968 0.000005000 45 1 0.000000456 -0.000002062 -0.000001780 46 1 -0.000000269 0.000001491 -0.000000608 47 1 0.000000245 -0.000001012 -0.000001492 48 1 -0.000000481 0.000002562 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001362 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 0.000000008 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -3.18D-12 DEPred=-2.13D-11 R= 1.50D-01 Trust test= 1.50D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.90573717D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 -0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98874 D11 1.09639 0.00000 0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12600 D13 2.10485 0.00000 0.00000 -0.00000 -0.00000 2.10485 D14 -2.09320 0.00000 0.00000 -0.00000 -0.00000 -2.09320 D15 -0.03240 0.00000 0.00000 -0.00000 -0.00000 -0.03240 D16 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D25 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91715 -0.00000 0.00000 0.00000 0.00000 -0.91715 D31 1.24912 -0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 -0.00000 0.00000 0.00000 0.00000 -2.98517 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82147 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17938 D37 -2.93754 0.00000 0.00000 0.00000 0.00000 -2.93754 D38 -0.88864 0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 -0.00000 -0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16579 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92639 -0.00000 0.00000 -0.00000 -0.00000 1.92639 D64 -1.24224 -0.00000 0.00000 -0.00000 -0.00000 -1.24224 D65 -2.17899 -0.00000 0.00000 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0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04984 -0.00000 0.00000 -0.00001 -0.00001 -3.04985 D90 0.09230 -0.00000 0.00000 -0.00001 -0.00001 0.09229 D91 0.09598 -0.00000 0.00000 -0.00001 -0.00001 0.09598 D92 -3.04506 -0.00000 0.00000 -0.00001 -0.00001 -3.04507 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.799495D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706901 2.571203 2 9 0 -3.564566 -1.105322 1.741167 3 9 0 -7.000135 -1.093523 -1.430088 4 8 0 -0.861770 0.275495 -1.258428 5 7 0 -2.122309 2.034145 0.721372 6 7 0 1.547175 -1.025369 0.236486 7 7 0 -1.818834 2.733229 -0.392166 8 7 0 -3.501168 3.733167 0.724266 9 7 0 8.640346 0.951393 -1.672336 10 6 0 -1.551567 -0.213998 -0.138218 11 6 0 -0.886394 -1.566801 0.263277 12 6 0 -1.423461 0.801866 1.019795 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802937 -2.518181 -0.931504 15 6 0 0.476648 -1.387758 0.874396 16 6 0 -3.962204 -0.885178 0.468904 17 6 0 -3.505772 -0.253407 -1.770220 18 6 0 2.647601 -0.971229 1.061107 19 6 0 -5.297947 -1.106807 0.179765 20 6 0 -4.837866 -0.462822 -2.111787 21 6 0 -3.127365 2.640796 1.370102 22 6 0 2.399824 -1.308848 2.368513 23 6 0 -5.713305 -0.886414 -1.124689 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675519 3.740232 -0.346794 26 6 0 5.121647 -0.596121 1.253094 27 6 0 4.007554 -0.140651 -0.839284 28 6 0 6.330158 -0.206244 0.701562 29 6 0 5.211355 0.250869 -1.402135 30 6 0 6.381975 0.221129 -0.632899 31 6 0 7.627031 0.623677 -1.206344 32 1 0 -1.531038 -2.011384 1.027982 33 1 0 -0.364672 1.030352 1.166974 34 1 0 -1.837369 0.404574 1.946600 35 1 0 -0.144503 -2.104949 -1.696932 36 1 0 -1.792991 -2.678363 -1.366040 37 1 0 -0.405631 -3.485378 -0.613014 38 1 0 -1.054407 1.230736 -1.320748 39 1 0 -2.797408 0.069865 -2.524663 40 1 0 -5.986398 -1.439296 0.947403 41 1 0 -5.196560 -0.303442 -3.122339 42 1 0 -3.541995 2.262154 2.294084 43 1 0 3.082639 -1.341121 3.205489 44 1 0 -2.695540 4.502747 -1.113340 45 1 0 5.102661 -0.931954 2.284642 46 1 0 3.095846 -0.119972 -1.425702 47 1 0 7.237112 -0.232919 1.296027 48 1 0 5.251800 0.581227 -2.434680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602953 4.267239 6.291518 0.000000 5 N 5.065147 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708538 3.119299 4.802172 7 N 5.923236 4.725798 6.524354 2.776120 1.349364 8 N 7.145667 4.944601 6.338844 4.780481 2.188135 9 N 9.346872 12.839079 15.775456 9.535113 11.078671 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662762 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915660 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250719 9.964930 4.387510 5.647985 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946698 3.789754 6.065026 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128629 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628525 11.122762 5.182874 6.602927 25 C 7.064428 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547422 7.725020 27 C 4.970870 8.057686 11.064638 4.905015 6.688842 28 C 6.075239 9.989729 13.528781 7.469770 8.744366 29 C 6.288261 9.419999 12.285303 6.074875 7.840408 30 C 6.762082 10.311611 13.470140 7.270906 8.800223 31 C 8.186766 11.701670 14.729318 8.496098 10.037686 32 H 2.769124 2.337695 6.065938 3.302334 4.099990 33 H 3.271445 3.889746 7.435385 2.588337 2.072547 34 H 3.395932 2.303302 6.348266 3.352709 2.058610 35 H 4.378573 4.951425 6.934975 2.524533 5.185750 36 H 4.785606 3.907387 5.443360 3.099037 5.164636 37 H 3.825308 4.602793 7.062299 3.843018 5.932344 38 H 5.198606 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850971 3.412641 6.090054 4.873475 2.130943 43 H 2.446807 6.810666 11.100099 6.172386 6.682420 44 H 7.999578 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685979 12.661082 7.041712 7.965033 46 H 4.899611 7.440501 10.142813 3.980842 6.039809 47 H 6.775534 10.845989 14.521417 8.507386 9.647206 48 H 7.111894 9.900023 12.406608 6.233200 8.151633 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954665 2.253119 0.000000 9 N 7.606857 10.686825 12.684571 0.000000 10 C 3.225047 2.970197 4.486082 10.372403 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574499 2.424895 3.605097 10.418740 1.545763 13 C 4.665273 3.410805 4.381634 11.814034 1.533405 14 C 3.019224 5.375894 7.007237 10.087734 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516061 4.292825 4.648319 12.914417 2.574927 17 C 5.491364 3.696592 4.702686 12.206118 2.546351 18 C 1.376179 5.981978 7.749333 6.861573 4.432244 19 C 6.845841 5.213177 5.191362 14.210647 3.864400 20 C 6.826389 4.720847 5.237965 13.559326 3.841438 21 C 6.047907 2.196903 1.322915 12.271493 3.592773 22 C 2.313636 6.461951 7.933925 7.770539 4.805818 23 C 7.388280 5.367058 5.445430 14.481186 4.329588 24 C 2.452006 6.698607 8.599587 5.392198 5.541388 25 C 6.393928 1.322884 1.352374 11.729599 4.116152 26 C 3.740935 7.871577 9.663091 4.830547 6.827411 27 C 2.827272 6.511981 8.592558 4.832112 5.603632 28 C 4.874853 8.731713 10.591244 3.508915 7.926341 29 C 4.211897 7.523677 9.620605 3.510231 6.895702 30 C 5.068025 8.580319 10.576050 2.591131 7.960850 31 C 6.462643 9.712747 11.714649 1.162478 9.278429 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957525 2.728607 4.163989 9.442366 2.158854 34 H 4.052698 3.300425 3.916868 11.098568 2.193349 35 H 2.786642 5.283348 7.156326 9.301366 2.825795 36 H 4.056746 5.498585 6.956649 11.050949 2.763862 37 H 3.253728 6.380987 7.967312 10.130983 3.498647 38 H 3.779314 1.924604 4.053503 9.705148 1.932045 39 H 5.262973 3.549459 4.946777 11.503295 2.706995 40 H 7.578355 6.047562 5.742868 15.050584 4.727331 41 H 7.568411 5.299457 5.827944 13.969148 4.711577 42 H 6.398529 3.226009 2.151714 12.878666 4.001153 43 H 3.357428 7.319008 8.674755 7.741893 5.824658 44 H 7.098079 2.102355 2.148974 11.892304 4.950477 45 H 4.104284 8.276833 9.910802 5.632042 7.117897 46 H 2.445607 5.776074 7.936601 5.652445 4.823371 47 H 5.841745 9.677716 11.461563 3.490392 8.904959 48 H 4.841542 7.667910 9.824873 3.492912 7.224398 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570740 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562504 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696808 8.332072 6.600566 4.727167 27 C 5.215388 5.817253 7.052340 5.366747 4.118163 28 C 7.356755 7.825354 9.435241 7.674177 5.974063 29 C 6.577239 7.084499 8.321767 6.637834 5.503193 30 C 7.538502 7.999593 9.435861 7.695189 6.303438 31 C 8.912709 9.321955 10.734800 9.000620 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611316 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352773 6.869952 8.599342 6.909109 4.857627 46 H 4.561163 5.220573 6.206728 4.603927 3.709168 47 H 8.296817 8.726547 10.419208 8.650243 6.871339 48 H 7.040628 7.519388 8.571975 6.966040 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818536 4.491420 4.968079 22 C 6.653074 7.288287 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159367 25 C 4.869840 4.320257 7.246769 5.536080 5.045454 26 C 9.122217 9.148237 2.509675 10.487172 10.513424 27 C 8.110654 7.571620 2.480084 9.410859 8.942287 28 C 10.317354 10.141867 3.778320 11.674593 11.519788 29 C 9.431096 8.739456 3.759510 10.714062 10.099495 30 C 10.461353 9.964247 4.270471 11.783226 11.337536 31 C 11.806500 11.181526 5.699103 13.113768 12.544877 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891707 4.126895 4.774085 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359765 2.996230 5.340806 4.140533 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662452 4.779950 7.091269 4.347828 5.340082 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756533 4.869185 7.952470 6.317574 5.499394 45 H 9.245045 9.539783 2.743337 10.612903 10.879464 46 H 7.347866 6.611949 2.666417 8.602740 7.970699 47 H 11.248744 11.171923 4.654449 12.614968 12.548750 48 H 9.771337 8.822313 4.627364 10.999180 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812736 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589196 7.941003 0.000000 26 C 8.862140 3.026625 11.096589 1.402549 9.064182 27 C 7.970251 3.773518 9.753600 1.402124 7.743853 28 C 9.899360 4.409307 12.200116 2.423994 9.888172 29 C 9.106663 4.955321 10.987201 2.424555 8.688624 30 C 10.014707 5.216017 12.155834 2.801069 9.721324 31 C 11.241168 6.621023 13.425781 4.229721 10.797883 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642686 3.869749 34 H 2.645209 4.589948 5.111002 6.037930 4.133856 35 H 6.389543 4.861607 5.729210 4.885451 6.511149 36 H 6.128661 5.779460 4.317198 6.388264 6.558665 37 H 6.990750 4.636525 5.931933 5.352010 7.578437 38 H 3.677784 5.656133 5.121141 5.612104 3.142318 39 H 4.678434 7.270161 3.372959 7.412483 4.269610 40 H 4.999989 8.506779 2.161903 9.977064 6.282068 41 H 5.756051 9.426842 2.144175 9.832054 5.514580 42 H 1.081217 6.932734 5.129919 8.201128 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461397 44 H 3.133818 8.477067 6.176576 8.506087 1.081399 45 H 9.018550 2.730277 11.340667 2.164136 9.447426 46 H 7.359804 4.036575 8.847552 2.145799 7.026655 47 H 10.755748 5.070228 13.190914 3.407444 10.804863 48 H 9.430196 5.897187 11.140179 3.408207 8.785271 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722982 4.951028 6.823967 6.188699 7.029340 34 H 7.064718 6.497810 8.284426 7.805265 8.616558 35 H 6.221860 4.672644 7.160942 5.858498 7.009830 36 H 7.681654 6.353249 8.739102 7.592270 8.704861 37 H 6.510066 5.542075 7.606030 6.792112 7.733704 38 H 6.935828 5.266494 7.790151 6.342440 7.536061 39 H 8.799228 7.013724 9.684897 8.089075 9.373512 40 H 11.144194 10.235126 12.380566 11.565754 12.578991 41 H 11.211399 9.484437 12.144830 10.563667 11.854744 42 H 9.182162 8.519809 10.299929 9.712283 10.546004 43 H 2.919662 4.319350 4.254877 5.319404 5.297118 44 H 9.628441 8.158904 10.340778 8.982252 10.048101 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346576 3.260658 0.000000 34 H 9.978172 2.602797 1.779958 0.000000 35 H 8.251230 3.058822 4.252122 4.736964 0.000000 36 H 9.983275 2.498964 4.712836 4.525489 1.776459 37 H 9.042125 2.476301 4.854055 4.871676 1.774444 38 H 8.703389 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307735 4.524260 4.585401 3.528861 40 H 13.936281 4.492662 6.144199 4.648946 6.446964 41 H 12.999041 5.794677 6.597299 6.122058 5.549819 42 H 11.818830 4.889795 3.589303 2.545015 6.822225 43 H 6.631455 5.145561 4.654393 5.370170 5.918750 44 H 11.027751 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837421 5.915366 7.075633 6.690409 46 H 4.597038 5.568309 4.474416 5.998681 3.809667 47 H 2.673509 8.950712 7.707116 9.120079 8.182331 48 H 2.674384 8.044785 6.687181 8.335655 6.072882 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691988 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346107 4.635665 43 H 6.816073 5.598824 6.649542 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653241 7.098189 45 H 7.995463 6.727382 7.455572 9.302911 11.180913 46 H 5.518121 4.924100 4.365780 5.997850 9.479420 47 H 9.726744 8.522584 8.816977 10.741552 13.283001 48 H 7.835560 7.201547 6.436689 8.065938 11.908741 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472025 7.596053 0.000000 44 H 5.778463 4.165007 9.283879 0.000000 45 H 11.649224 9.215883 2.257402 10.094265 0.000000 46 H 8.466182 7.973222 4.789499 7.416687 4.295727 47 H 13.195573 11.109035 4.704658 11.264509 2.453955 48 H 10.508271 10.125096 6.341308 8.960160 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470994424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2516 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000565 -0.000002504 -0.000001749 2 9 0.000000368 -0.000001855 -0.000000338 3 9 -0.000000267 0.000001109 0.000000308 4 8 -0.000000229 0.000001177 0.000000514 5 7 -0.000000090 -0.000000775 0.000002578 6 7 0.000000067 -0.000000177 -0.000001264 7 7 -0.000000083 0.000000217 0.000003108 8 7 -0.000000012 -0.000000900 0.000004492 9 7 -0.000000339 0.000001957 -0.000000594 10 6 -0.000000091 0.000000041 0.000000177 11 6 0.000000077 -0.000000303 -0.000001277 12 6 0.000000160 -0.000001049 0.000001136 13 6 -0.000000139 0.000000301 0.000000226 14 6 -0.000000081 0.000000853 -0.000002241 15 6 0.000000205 -0.000000873 -0.000001324 16 6 0.000000115 -0.000000602 -0.000000182 17 6 -0.000000225 0.000001569 0.000000620 18 6 0.000000206 -0.000000977 -0.000001336 19 6 0.000000167 -0.000000389 0.000000045 20 6 -0.000000401 0.000001867 0.000000498 21 6 0.000000256 -0.000001529 0.000003208 22 6 0.000000482 -0.000002263 -0.000001592 23 6 -0.000000161 0.000000857 0.000000337 24 6 0.000000144 -0.000000349 -0.000001188 25 6 -0.000000273 0.000000282 0.000004207 26 6 0.000000327 -0.000001063 -0.000001428 27 6 -0.000000155 0.000000987 -0.000000871 28 6 0.000000146 -0.000000458 -0.000001355 29 6 -0.000000199 0.000001574 -0.000000612 30 6 -0.000000096 0.000000853 -0.000000890 31 6 -0.000000346 0.000001414 -0.000000689 32 1 0.000000288 -0.000001076 -0.000001610 33 1 0.000000177 -0.000001179 0.000001168 34 1 0.000000365 -0.000001980 0.000000798 35 1 -0.000000236 0.000001634 -0.000001948 36 1 -0.000000135 0.000001255 -0.000002196 37 1 0.000000016 0.000000566 -0.000003250 38 1 -0.000000291 0.000001247 0.000001466 39 1 -0.000000480 0.000002346 0.000000661 40 1 0.000000221 -0.000001172 -0.000000224 41 1 -0.000000583 0.000002842 0.000000735 42 1 0.000000362 -0.000002373 0.000002909 43 1 0.000000653 -0.000003042 -0.000001810 44 1 -0.000000372 0.000000972 0.000004985 45 1 0.000000454 -0.000002081 -0.000001791 46 1 -0.000000281 0.000001504 -0.000000602 47 1 0.000000236 -0.000001031 -0.000001501 48 1 -0.000000493 0.000002576 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.60147270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73583 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 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0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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=-1.544817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706926 2.571204 2 9 0 -3.564561 -1.105295 1.741178 3 9 0 -7.000143 -1.093523 -1.430063 4 8 0 -0.861770 0.275467 -1.258445 5 7 0 -2.122290 2.034148 0.721343 6 7 0 1.547169 -1.025371 0.236491 7 7 0 -1.818819 2.733216 -0.392207 8 7 0 -3.501130 3.733185 0.724235 9 7 0 8.640328 0.951453 -1.672312 10 6 0 -1.551565 -0.214008 -0.138226 11 6 0 -0.886400 -1.566810 0.263283 12 6 0 -1.423448 0.801868 1.019775 13 6 0 -3.028294 -0.454903 -0.473745 14 6 0 -0.802946 -2.518203 -0.931488 15 6 0 0.476644 -1.387768 0.874401 16 6 0 -3.962203 -0.885166 0.468915 17 6 0 -3.505777 -0.253429 -1.770220 18 6 0 2.647597 -0.971239 1.061110 19 6 0 -5.297948 -1.106793 0.179784 20 6 0 -4.837873 -0.462843 -2.111780 21 6 0 -3.127330 2.640818 1.370078 22 6 0 2.399823 -1.308870 2.368514 23 6 0 -5.713311 -0.886416 -1.124672 24 6 0 3.942188 -0.567591 0.494663 25 6 0 -2.675495 3.740228 -0.346837 26 6 0 5.121653 -0.596196 1.253075 27 6 0 4.007530 -0.140563 -0.839252 28 6 0 6.330162 -0.206303 0.701548 29 6 0 5.211329 0.250973 -1.402098 30 6 0 6.381961 0.221159 -0.632885 31 6 0 7.627014 0.623723 -1.206324 32 1 0 -1.531047 -2.011381 1.027993 33 1 0 -0.364657 1.030348 1.166948 34 1 0 -1.837355 0.404588 1.946585 35 1 0 -0.144504 -2.104985 -1.696917 36 1 0 -1.792999 -2.678380 -1.366026 37 1 0 -0.405652 -3.485401 -0.612985 38 1 0 -1.054406 1.230708 -1.320778 39 1 0 -2.797414 0.069828 -2.524671 40 1 0 -5.986399 -1.439268 0.947429 41 1 0 -5.196571 -0.303475 -3.122332 42 1 0 -3.541953 2.262192 2.294070 43 1 0 3.082640 -1.341144 3.205488 44 1 0 -2.695516 4.502733 -1.113393 45 1 0 5.102679 -0.932104 2.284599 46 1 0 3.095812 -0.119828 -1.425651 47 1 0 7.237127 -0.233038 1.295993 48 1 0 5.251762 0.581400 -2.434622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602967 4.267238 6.291519 0.000000 5 N 5.065167 3.602265 6.180964 2.932819 0.000000 6 N 2.560107 5.329189 8.708535 3.119295 4.802152 7 N 5.923258 4.725792 6.524353 2.776120 1.349364 8 N 7.145685 4.944602 6.338864 4.780487 2.188135 9 N 9.346870 12.839059 15.775454 9.535099 11.078617 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662781 2.956697 6.379164 2.404759 1.447742 13 C 5.009922 2.369910 4.134969 2.417234 2.905934 14 C 3.915650 4.094627 6.378365 2.813353 5.019603 15 C 1.747745 4.142757 7.829398 3.017737 4.299697 16 C 5.223073 1.351011 3.588677 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250709 9.964927 4.387512 5.647974 19 C 6.529318 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133120 4.651444 21 C 5.946715 3.789756 6.065045 4.199617 1.341273 22 C 1.711199 6.000739 10.140756 5.128640 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628513 11.122760 5.182871 6.602903 25 C 7.064450 5.350639 6.575797 4.015619 2.087523 26 C 4.701109 8.714800 12.425156 6.547434 7.725035 27 C 4.970869 8.057660 11.064631 4.904986 6.688760 28 C 6.075239 9.989723 13.528782 7.469776 8.744367 29 C 6.288260 9.419973 12.285296 6.074847 7.840324 30 C 6.762081 10.311594 13.470137 7.270895 8.800179 31 C 8.186764 11.701651 14.729315 8.496085 10.037635 32 H 2.769123 2.337693 6.065931 3.302333 4.099989 33 H 3.271468 3.889743 7.435386 2.588338 2.072547 34 H 3.395947 2.303298 6.348265 3.352709 2.058610 35 H 4.378561 4.951431 6.934988 2.524536 5.185754 36 H 4.785599 3.907396 5.443365 3.099029 5.164636 37 H 3.825290 4.602792 7.062295 3.843019 5.932343 38 H 5.198626 4.597104 6.384809 0.976462 2.440522 39 H 6.457123 4.490757 4.496052 2.322140 3.853693 40 H 6.932518 2.570384 2.607620 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753919 5.448809 42 H 5.850983 3.412649 6.090079 4.873481 2.130943 43 H 2.446808 6.810661 11.100097 6.172398 6.682430 44 H 7.999600 6.352464 7.067402 4.610145 3.128698 45 H 4.432394 8.685986 12.661085 7.041736 7.965086 46 H 4.899609 7.440465 10.142801 3.980788 6.039684 47 H 6.775535 10.845989 14.521421 8.507400 9.647229 48 H 7.111892 9.899989 12.406598 6.233158 8.151517 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686773 12.684497 0.000000 10 C 3.225039 2.970195 4.486087 10.372386 0.000000 11 C 2.493217 4.448517 5.927836 10.042247 1.560042 12 C 3.574479 2.424895 3.605097 10.418699 1.545763 13 C 4.665268 3.410803 4.381645 11.814022 1.533405 14 C 3.019232 5.375893 7.007244 10.087753 2.549316 15 C 1.297799 4.884256 6.486092 8.865858 2.552794 16 C 5.516055 4.292821 4.648328 12.914403 2.574927 17 C 5.491361 3.696593 4.702704 12.206113 2.546351 18 C 1.376179 5.981972 7.749318 6.861572 4.432241 19 C 6.845836 5.213174 5.191375 14.210636 3.864400 20 C 6.826388 4.720848 5.237987 13.559324 3.841439 21 C 6.047885 2.196904 1.322915 12.271425 3.592778 22 C 2.313636 6.461964 7.933928 7.770536 4.805823 23 C 7.388277 5.367057 5.445449 14.481181 4.329588 24 C 2.452006 6.698587 8.599556 5.392197 5.541380 25 C 6.393911 1.322885 1.352374 11.729535 4.116153 26 C 3.740932 7.871601 9.663105 4.830546 6.827418 27 C 2.827276 6.511897 8.592461 4.832112 5.603603 28 C 4.874851 8.731722 10.591240 3.508914 7.926342 29 C 4.211899 7.523589 9.620500 3.510231 6.895673 30 C 5.068025 8.580277 10.575991 2.591130 7.960835 31 C 6.462642 9.712699 11.714581 1.162479 9.278413 32 H 3.327777 4.960946 6.080587 10.932835 2.142671 33 H 2.957500 2.728610 4.163987 9.442318 2.158854 34 H 4.052678 3.300424 3.916868 11.098527 2.193348 35 H 2.786645 5.283351 7.156336 9.301381 2.825798 36 H 4.056750 5.498579 6.956657 11.050965 2.763859 37 H 3.253746 6.380986 7.967316 10.131021 3.498647 38 H 3.779308 1.924605 4.053508 9.705123 1.932045 39 H 5.262972 3.549463 4.946796 11.503292 2.706995 40 H 7.578350 6.047558 5.742878 15.050572 4.727331 41 H 7.568411 5.299461 5.827969 13.969151 4.711577 42 H 6.398505 3.226009 2.151713 12.878594 4.001159 43 H 3.357429 7.319025 8.674760 7.741888 5.824665 44 H 7.098063 2.102355 2.148975 11.892238 4.950476 45 H 4.104278 8.276895 9.910862 5.632042 7.117915 46 H 2.445613 5.775939 7.936458 5.652445 4.823323 47 H 5.841743 9.677750 11.461587 3.490391 8.904968 48 H 4.841546 7.667782 9.824725 3.492912 7.224359 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822151 4.485576 17 C 3.566685 3.637832 1.396221 3.624634 4.913291 18 C 3.671561 4.440610 5.902382 4.274317 2.218421 19 C 4.436254 4.400037 2.450182 4.840666 5.823002 20 C 4.740655 4.802544 2.440861 4.679555 6.165781 21 C 4.893966 2.531337 3.604578 6.108639 5.428060 22 C 3.911239 4.570745 6.186448 4.755021 2.436641 23 C 5.068375 5.084474 2.796288 5.178005 6.524046 24 C 4.936318 5.562483 7.038333 5.324950 3.581464 25 C 5.633628 3.474076 4.211852 6.558675 6.141965 26 C 6.165913 6.696817 8.332077 6.600553 4.727165 27 C 5.215392 5.817188 7.052320 5.366783 4.118165 28 C 7.356753 7.825353 9.435243 7.674172 5.974061 29 C 6.577243 7.084435 8.321747 6.637869 5.503195 30 C 7.538503 7.999558 9.435851 7.695204 6.303438 31 C 8.912710 9.321916 10.734789 9.000637 7.713839 32 H 1.094529 2.815318 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576946 34 H 2.761201 1.090013 2.831088 4.230368 3.117163 35 H 2.163891 4.179224 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695546 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777448 3.744240 39 H 3.755429 3.871274 2.129541 3.635112 4.939406 40 H 5.147263 5.084136 3.426236 5.618061 6.463661 41 H 5.624587 5.710980 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912448 6.384243 5.611309 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273820 6.979392 45 H 6.352766 6.869991 8.599354 6.909076 4.857622 46 H 4.561170 5.220474 6.206696 4.603989 3.709171 47 H 8.296814 8.726562 10.419215 8.650227 6.871337 48 H 7.040634 7.519301 8.571947 6.966092 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733856 4.287350 6.818519 4.491433 4.968098 22 C 6.653073 7.288292 1.372841 8.005439 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791058 1.469613 9.261210 9.159366 25 C 4.869840 4.320265 7.246760 5.536082 5.045464 26 C 9.122218 9.148244 2.509674 10.487171 10.513429 27 C 8.110634 7.571607 2.480084 9.410843 8.942279 28 C 10.317352 10.141872 3.778320 11.674591 11.519793 29 C 9.431076 8.739444 3.759510 10.714046 10.099487 30 C 10.461341 9.964243 4.270470 11.783216 11.337534 31 C 11.806487 11.181521 5.699102 13.113757 12.544875 32 H 2.737051 3.849669 4.306280 3.965764 4.815729 33 H 4.135068 4.487948 3.618179 5.466189 5.743634 34 H 2.891705 4.126896 4.774071 4.169121 5.121120 35 H 4.555613 3.838202 4.085085 5.574619 4.989635 36 H 3.359772 2.996226 5.340807 4.140541 3.838751 37 H 4.536605 4.625539 4.294872 5.497347 5.570173 38 H 4.016866 2.900670 4.922071 5.071809 4.220003 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662467 4.779970 7.091247 4.347848 5.340106 43 H 7.571431 8.327547 2.219110 8.913140 9.580150 44 H 5.756531 4.869192 7.952463 6.317574 5.499401 45 H 9.245053 9.539795 2.743335 10.612908 10.879473 46 H 7.347837 6.611926 2.666417 8.602717 7.970683 47 H 11.248748 11.171932 4.654449 12.614970 12.548759 48 H 9.771309 8.822293 4.627364 10.999159 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035122 8.843289 0.000000 24 C 7.812703 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589203 7.940979 0.000000 26 C 8.862149 3.026626 11.096592 1.402550 9.064204 27 C 7.970160 3.773516 9.753589 1.402124 7.743761 28 C 9.899353 4.409307 12.200117 2.423994 9.888178 29 C 9.106567 4.955319 10.987191 2.424555 8.688525 30 C 10.014651 5.216015 12.155829 2.801069 9.721274 31 C 11.241105 6.621020 13.425776 4.229720 10.797824 32 H 4.930325 4.212156 4.836408 5.685531 6.023365 33 H 3.204254 3.815501 6.126467 4.642660 3.869750 34 H 2.645208 4.589949 5.111002 6.037907 4.133855 35 H 6.389551 4.861597 5.729222 4.885454 6.511156 36 H 6.128669 5.779456 4.317201 6.388269 6.558664 37 H 6.990754 4.636519 5.931930 5.352029 7.578439 38 H 3.677789 5.656149 5.121139 5.612099 3.142321 39 H 4.678451 7.270168 3.372959 7.412484 4.269621 40 H 5.000001 8.506774 2.161903 9.977057 6.282069 41 H 5.756073 9.426845 2.144175 9.832056 5.514593 42 H 1.081217 6.932729 5.129943 8.201092 3.147972 43 H 7.601874 1.080651 9.814571 2.947164 8.461410 44 H 3.133818 8.477079 6.176580 8.506065 1.081399 45 H 9.018602 2.730279 11.340672 2.164135 9.447493 46 H 7.359672 4.036572 8.847536 2.145799 7.026511 47 H 10.755766 5.070229 13.190919 3.407444 10.804897 48 H 9.430065 5.897184 11.140164 3.408207 8.785126 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722994 4.950948 6.823965 6.188622 7.029299 34 H 7.064723 6.497750 8.284421 7.805204 8.616523 35 H 6.221842 4.672679 7.160931 5.858532 7.009840 36 H 7.681641 6.353279 8.739095 7.592300 8.704873 37 H 6.510053 5.542140 7.606028 6.792176 7.733736 38 H 6.935849 5.266445 7.790163 6.342391 7.536043 39 H 8.799238 7.013713 9.684905 8.089064 9.373510 40 H 11.144192 10.235110 12.380563 11.565738 12.578980 41 H 11.211406 9.484433 12.144837 10.563664 11.854746 42 H 9.182163 8.519720 10.299915 9.712188 10.545945 43 H 2.919664 4.319344 4.254877 5.319398 5.297114 44 H 9.628467 8.158809 10.340787 8.982149 10.048052 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873341 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346530 3.260657 0.000000 34 H 9.978133 2.602795 1.779958 0.000000 35 H 8.251244 3.058822 4.252117 4.736962 0.000000 36 H 9.983288 2.498967 4.712832 4.525489 1.776459 37 H 9.042161 2.476299 4.854052 4.871672 1.774445 38 H 8.703366 4.031755 2.589339 3.459934 3.477967 39 H 10.522050 4.307730 4.524263 4.585402 3.528870 40 H 13.936269 4.492657 6.144198 4.648945 6.446975 41 H 12.999043 5.794671 6.597302 6.122060 5.549831 42 H 11.818763 4.889798 3.589298 2.545014 6.822234 43 H 6.631450 5.145562 4.654404 5.370173 5.918740 44 H 11.027691 6.955228 4.763435 5.186010 7.107046 45 H 4.580329 6.837413 5.915414 7.075667 6.690370 46 H 4.597039 5.568318 4.474295 5.998594 3.809735 47 H 2.673508 8.950709 7.707134 9.120090 8.182309 48 H 2.674384 8.044793 6.687078 8.335575 6.072936 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812851 0.000000 39 H 3.147055 4.691985 2.415591 0.000000 40 H 4.946926 6.145429 6.049635 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500501 4.298466 42 H 6.392527 7.163950 4.507657 5.346126 4.635684 43 H 6.816069 5.598817 6.649560 8.330702 9.346439 44 H 7.242013 8.324912 3.666387 4.653250 7.098188 45 H 7.995432 6.727334 7.455615 9.302925 11.180916 46 H 5.518172 4.924201 4.365691 5.997827 9.479398 47 H 9.726728 8.522566 8.817004 10.741565 13.283001 48 H 7.835606 7.201635 6.436614 8.065919 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217541 0.000000 43 H 10.472029 7.596048 0.000000 44 H 5.778473 4.165006 9.283895 0.000000 45 H 11.649233 9.215925 2.257412 10.094337 0.000000 46 H 8.466172 7.973097 4.789493 7.416539 4.295727 47 H 13.195583 11.109045 4.704660 11.264548 2.453956 48 H 10.508264 10.124969 6.341301 8.960006 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475584686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3073 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2291 2157. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000560 -0.000002550 -0.000001638 2 9 0.000000312 -0.000001893 -0.000000247 3 9 -0.000000279 0.000001113 0.000000285 4 8 -0.000000384 0.000001264 0.000000586 5 7 0.000000434 -0.000000759 0.000002410 6 7 -0.000000086 -0.000000320 -0.000000968 7 7 -0.000000757 0.000000362 0.000003138 8 7 -0.000000051 -0.000000877 0.000004032 9 7 -0.000000488 0.000001881 -0.000000560 10 6 0.000000020 0.000000037 0.000000250 11 6 0.000000258 -0.000000273 -0.000001395 12 6 0.000000173 -0.000001182 0.000001035 13 6 0.000000126 0.000000379 0.000000220 14 6 -0.000000100 0.000000990 -0.000002130 15 6 0.000000340 -0.000000775 -0.000001600 16 6 0.000000353 -0.000000600 0.000000178 17 6 -0.000000458 0.000001626 0.000000251 18 6 0.000000523 -0.000000872 -0.000001331 19 6 -0.000000402 -0.000000437 -0.000000310 20 6 -0.000000314 0.000001870 0.000000527 21 6 0.000000062 -0.000001556 0.000003312 22 6 0.000000388 -0.000002235 -0.000001825 23 6 -0.000000001 0.000000865 0.000000442 24 6 -0.000000007 -0.000000419 -0.000001278 25 6 0.000000236 0.000000360 0.000004240 26 6 0.000000119 -0.000000985 -0.000001603 27 6 -0.000000111 0.000000879 -0.000000557 28 6 0.000000046 -0.000000430 -0.000001455 29 6 -0.000000247 0.000001513 -0.000000585 30 6 -0.000000181 0.000000810 -0.000000855 31 6 -0.000000002 0.000001567 -0.000000797 32 1 0.000000263 -0.000001182 -0.000001553 33 1 0.000000194 -0.000001156 0.000001135 34 1 0.000000333 -0.000002018 0.000000927 35 1 -0.000000246 0.000001619 -0.000001954 36 1 -0.000000215 0.000001205 -0.000002245 37 1 0.000000065 0.000000531 -0.000003298 38 1 -0.000000258 0.000001142 0.000001566 39 1 -0.000000493 0.000002363 0.000000667 40 1 0.000000304 -0.000001175 -0.000000141 41 1 -0.000000520 0.000002843 0.000000832 42 1 0.000000283 -0.000002472 0.000003135 43 1 0.000000653 -0.000003029 -0.000001773 44 1 -0.000000452 0.000001008 0.000005046 45 1 0.000000475 -0.000002069 -0.000001685 46 1 -0.000000261 0.000001496 -0.000000652 47 1 0.000000257 -0.000001013 -0.000001457 48 1 -0.000000466 0.000002553 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005046 RMS 0.000001367 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 0.000000076 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= -1.36D-11 DEPred=-1.54D-11 R= 8.83D-01 Trust test= 8.83D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.40339564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41187 0.58813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73583 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 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0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.262300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706907 2.571206 2 9 0 -3.564565 -1.105312 1.741171 3 9 0 -7.000137 -1.093523 -1.430081 4 8 0 -0.861770 0.275485 -1.258432 5 7 0 -2.122303 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236489 7 7 0 -1.818828 2.733225 -0.392180 8 7 0 -3.501157 3.733172 0.724251 9 7 0 8.640340 0.951414 -1.672329 10 6 0 -1.551566 -0.214001 -0.138219 11 6 0 -0.886396 -1.566804 0.263281 12 6 0 -1.423457 0.801867 1.019789 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802940 -2.518189 -0.931496 15 6 0 0.476647 -1.387761 0.874399 16 6 0 -3.962204 -0.885174 0.468908 17 6 0 -3.505773 -0.253415 -1.770220 18 6 0 2.647600 -0.971232 1.061109 19 6 0 -5.297947 -1.106803 0.179771 20 6 0 -4.837867 -0.462830 -2.111785 21 6 0 -3.127356 2.640803 1.370090 22 6 0 2.399824 -1.308853 2.368514 23 6 0 -5.713306 -0.886415 -1.124684 24 6 0 3.942193 -0.567591 0.494660 25 6 0 -2.675511 3.740231 -0.346811 26 6 0 5.121651 -0.596154 1.253085 27 6 0 4.007544 -0.140614 -0.839271 28 6 0 6.330161 -0.206271 0.701554 29 6 0 5.211345 0.250911 -1.402120 30 6 0 6.381970 0.221139 -0.632895 31 6 0 7.627025 0.623692 -1.206338 32 1 0 -1.531040 -2.011383 1.027988 33 1 0 -0.364668 1.030351 1.166966 34 1 0 -1.837365 0.404580 1.946596 35 1 0 -0.144504 -2.104961 -1.696926 36 1 0 -1.792994 -2.678371 -1.366032 37 1 0 -0.405637 -3.485386 -0.613002 38 1 0 -1.054406 1.230726 -1.320757 39 1 0 -2.797409 0.069852 -2.524665 40 1 0 -5.986399 -1.439286 0.947411 41 1 0 -5.196562 -0.303454 -3.122337 42 1 0 -3.541985 2.262167 2.294075 43 1 0 3.082640 -1.341125 3.205490 44 1 0 -2.695531 4.502742 -1.113361 45 1 0 5.102670 -0.932019 2.284623 46 1 0 3.095832 -0.119910 -1.425681 47 1 0 7.237120 -0.232973 1.296010 48 1 0 5.251784 0.581299 -2.434656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065154 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119297 4.802166 7 N 5.923243 4.725797 6.524354 2.776120 1.349364 8 N 7.145674 4.944601 6.338848 4.780482 2.188135 9 N 9.346871 12.839074 15.775454 9.535107 11.078653 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662769 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250717 9.964929 4.387510 5.647982 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946705 3.789754 6.065030 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128632 5.859897 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122761 5.182872 6.602920 25 C 7.064435 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714805 12.425156 6.547426 7.725029 27 C 4.970870 8.057678 11.064635 4.905003 6.688810 28 C 6.075239 9.989729 13.528781 7.469772 8.744371 29 C 6.288260 9.419991 12.285299 6.074864 7.840376 30 C 6.762082 10.311607 13.470138 7.270902 8.800209 31 C 8.186766 11.701665 14.729316 8.496093 10.037669 32 H 2.769124 2.337695 6.065937 3.302333 4.099990 33 H 3.271453 3.889745 7.435385 2.588337 2.072547 34 H 3.395938 2.303301 6.348266 3.352709 2.058610 35 H 4.378570 4.951427 6.934978 2.524533 5.185751 36 H 4.785604 3.907389 5.443361 3.099035 5.164636 37 H 3.825302 4.602794 7.062298 3.843018 5.932344 38 H 5.198611 4.597105 6.384811 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412642 6.090058 4.873476 2.130943 43 H 2.446807 6.810666 11.100099 6.172389 6.682423 44 H 7.999585 6.352467 7.067399 4.610144 3.128699 45 H 4.432395 8.685985 12.661084 7.041722 7.965059 46 H 4.899611 7.440488 10.142807 3.980819 6.039759 47 H 6.775534 10.845992 14.521419 8.507392 9.647220 48 H 7.111893 9.900011 12.406602 6.233183 8.151588 6 7 8 9 10 6 N 0.000000 7 N 5.084508 0.000000 8 N 6.954658 2.253119 0.000000 9 N 7.606857 10.686806 12.684547 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574493 2.424895 3.605097 10.418727 1.545763 13 C 4.665271 3.410805 4.381636 11.814030 1.533405 14 C 3.019226 5.375894 7.007238 10.087740 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648321 12.914412 2.574927 17 C 5.491362 3.696592 4.702689 12.206115 2.546351 18 C 1.376179 5.981975 7.749329 6.861572 4.432244 19 C 6.845840 5.213176 5.191365 14.210643 3.864400 20 C 6.826388 4.720847 5.237970 13.559324 3.841438 21 C 6.047901 2.196903 1.322915 12.271472 3.592773 22 C 2.313636 6.461955 7.933927 7.770538 4.805819 23 C 7.388278 5.367058 5.445434 14.481183 4.329588 24 C 2.452006 6.698600 8.599578 5.392198 5.541385 25 C 6.393922 1.322885 1.352374 11.729577 4.116152 26 C 3.740934 7.871589 9.663102 4.830547 6.827415 27 C 2.827274 6.511947 8.592521 4.832112 5.603621 28 C 4.874852 8.731719 10.591249 3.508915 7.926342 29 C 4.211898 7.523642 9.620566 3.510231 6.895691 30 C 5.068025 8.580304 10.576031 2.591130 7.960845 31 C 6.462642 9.712730 11.714627 1.162478 9.278423 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957518 2.728607 4.163989 9.442350 2.158854 34 H 4.052693 3.300425 3.916868 11.098555 2.193349 35 H 2.786643 5.283348 7.156327 9.301371 2.825795 36 H 4.056748 5.498584 6.956651 11.050955 2.763861 37 H 3.253733 6.380987 7.967313 10.130994 3.498647 38 H 3.779311 1.924604 4.053503 9.705138 1.932045 39 H 5.262972 3.549460 4.946780 11.503292 2.706995 40 H 7.578354 6.047561 5.742870 15.050580 4.727331 41 H 7.568411 5.299459 5.827949 13.969147 4.711577 42 H 6.398523 3.226009 2.151713 12.878644 4.001154 43 H 3.357428 7.319013 8.674757 7.741891 5.824660 44 H 7.098073 2.102355 2.148974 11.892280 4.950477 45 H 4.104281 8.276861 9.910833 5.632042 7.117905 46 H 2.445610 5.776019 7.936543 5.652445 4.823351 47 H 5.841744 9.677733 11.461580 3.490392 8.904964 48 H 4.841543 7.667859 9.824815 3.492912 7.224382 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671561 4.440619 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570742 6.186447 4.755025 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562498 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165914 6.696815 8.332075 6.600559 4.727166 27 C 5.215390 5.817229 7.052332 5.366761 4.118164 28 C 7.356754 7.825357 9.435242 7.674174 5.974062 29 C 6.577241 7.084476 8.321759 6.637848 5.503194 30 C 7.538502 7.999582 9.435857 7.695194 6.303438 31 C 8.912709 9.321942 10.734796 9.000625 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084137 3.426236 5.618058 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912436 6.384237 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496764 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352770 6.869971 8.599348 6.909094 4.857625 46 H 4.561166 5.220534 6.206714 4.603953 3.709170 47 H 8.296815 8.726557 10.419212 8.650234 6.871338 48 H 7.040630 7.519355 8.571963 6.966060 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287336 6.818532 4.491423 4.968082 22 C 6.653075 7.288289 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910816 7.791058 1.469612 9.261215 9.159366 25 C 4.869840 4.320259 7.246766 5.536081 5.045457 26 C 9.122219 9.148239 2.509674 10.487173 10.513426 27 C 8.110646 7.571613 2.480084 9.410852 8.942282 28 C 10.317354 10.141868 3.778320 11.674593 11.519789 29 C 9.431088 8.739450 3.759510 10.714056 10.099490 30 C 10.461349 9.964245 4.270470 11.783222 11.337534 31 C 11.806496 11.181523 5.699102 13.113764 12.544875 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891707 4.126895 4.774081 4.169122 5.121120 35 H 4.555606 3.838193 4.085088 5.574611 4.989625 36 H 3.359767 2.996229 5.340806 4.140535 3.838753 37 H 4.536607 4.625541 4.294866 5.497349 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662454 4.779954 7.091265 4.347832 5.340086 43 H 7.571432 8.327543 2.219110 8.913143 9.580148 44 H 5.756533 4.869187 7.952468 6.317575 5.499396 45 H 9.245050 9.539787 2.743336 10.612907 10.879467 46 H 7.347854 6.611938 2.666417 8.602730 7.970691 47 H 11.248747 11.171926 4.654449 12.614970 12.548753 48 H 9.771326 8.822303 4.627364 10.999171 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812727 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589198 7.940995 0.000000 26 C 8.862150 3.026626 11.096591 1.402549 9.064195 27 C 7.970217 3.773517 9.753595 1.402124 7.743816 28 C 9.899364 4.409307 12.200116 2.423994 9.888178 29 C 9.106628 4.955320 10.987196 2.424555 8.688585 30 C 10.014690 5.216016 12.155831 2.801069 9.721307 31 C 11.241149 6.621022 13.425778 4.229721 10.797862 32 H 4.930324 4.212156 4.836414 5.685530 6.023367 33 H 3.204257 3.815496 6.126466 4.642679 3.869749 34 H 2.645209 4.589950 5.111003 6.037924 4.133856 35 H 6.389544 4.861604 5.729212 4.885452 6.511150 36 H 6.128662 5.779458 4.317198 6.388265 6.558665 37 H 6.990751 4.636523 5.931932 5.352015 7.578438 38 H 3.677785 5.656137 5.121141 5.612101 3.142319 39 H 4.678438 7.270163 3.372959 7.412482 4.269612 40 H 4.999991 8.506779 2.161903 9.977062 6.282069 41 H 5.756055 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932735 5.129923 8.201119 3.147972 43 H 7.601874 1.080651 9.814572 2.947165 8.461401 44 H 3.133818 8.477071 6.176577 8.506079 1.081399 45 H 9.018578 2.730278 11.340670 2.164135 9.447457 46 H 7.359752 4.036574 8.847545 2.145799 7.026596 47 H 10.755763 5.070228 13.190916 3.407444 10.804881 48 H 9.430146 5.897186 11.140171 3.408207 8.785212 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136966 8.072390 7.515528 8.387993 33 H 5.722991 4.950998 6.823970 6.188671 7.029327 34 H 7.064724 6.497788 8.284428 7.805243 8.616547 35 H 6.221852 4.672659 7.160937 5.858512 7.009834 36 H 7.681648 6.353261 8.739098 7.592283 8.704866 37 H 6.510057 5.542099 7.606025 6.792135 7.733714 38 H 6.935836 5.266473 7.790156 6.342420 7.536054 39 H 8.799231 7.013718 9.684899 8.089068 9.373510 40 H 11.144195 10.235120 12.380566 11.565748 12.578988 41 H 11.211401 9.484434 12.144832 10.563664 11.854743 42 H 9.182170 8.519777 10.299931 9.712250 10.545987 43 H 2.919663 4.319347 4.254877 5.319401 5.297117 44 H 9.628454 8.158865 10.340785 8.982211 10.048084 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346561 3.260658 0.000000 34 H 9.978159 2.602797 1.779958 0.000000 35 H 8.251235 3.058822 4.252121 4.736963 0.000000 36 H 9.983280 2.498965 4.712835 4.525490 1.776459 37 H 9.042136 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589334 3.459932 3.477964 39 H 10.522050 4.307734 4.524260 4.585401 3.528862 40 H 13.936277 4.492661 6.144199 4.648946 6.446966 41 H 12.999040 5.794676 6.597300 6.122059 5.549821 42 H 11.818810 4.889796 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654396 5.370172 5.918748 44 H 11.027729 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837417 5.915389 7.075651 6.690393 46 H 4.597038 5.568313 4.474369 5.998647 3.809695 47 H 2.673509 8.950710 7.707127 9.120088 8.182321 48 H 2.674384 8.044788 6.687142 8.335624 6.072904 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635668 43 H 6.816072 5.598821 6.649546 8.330696 9.346444 44 H 7.242016 8.324911 3.666387 4.653243 7.098189 45 H 7.995449 6.727359 7.455589 9.302916 11.180917 46 H 5.518143 4.924140 4.365742 5.997838 9.479411 47 H 9.726736 8.522573 8.816988 10.741556 13.283003 48 H 7.835579 7.201580 6.436658 8.065928 11.908732 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596054 0.000000 44 H 5.778466 4.165007 9.283884 0.000000 45 H 11.649227 9.215909 2.257407 10.094298 0.000000 46 H 8.466176 7.973173 4.789496 7.416626 4.295727 47 H 13.195575 11.109049 4.704659 11.264529 2.453955 48 H 10.508265 10.125048 6.341305 8.960098 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472899235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3268 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2275 79. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000002514 -0.000001691 2 9 0.000000357 -0.000001851 -0.000000390 3 9 -0.000000245 0.000001113 0.000000314 4 8 -0.000000245 0.000001206 0.000000521 5 7 0.000000099 -0.000000829 0.000002443 6 7 0.000000095 -0.000000197 -0.000001176 7 7 -0.000000190 0.000000284 0.000003124 8 7 0.000000039 -0.000000841 0.000004362 9 7 -0.000000344 0.000001958 -0.000000594 10 6 -0.000000024 0.000000063 0.000000131 11 6 0.000000113 -0.000000330 -0.000001269 12 6 0.000000138 -0.000001061 0.000001140 13 6 -0.000000094 0.000000317 0.000000253 14 6 -0.000000090 0.000000859 -0.000002218 15 6 0.000000226 -0.000000845 -0.000001404 16 6 0.000000158 -0.000000636 0.000000012 17 6 -0.000000328 0.000001579 0.000000475 18 6 0.000000245 -0.000000942 -0.000001343 19 6 0.000000086 -0.000000391 -0.000000016 20 6 -0.000000359 0.000001870 0.000000526 21 6 0.000000136 -0.000001457 0.000003257 22 6 0.000000496 -0.000002254 -0.000001698 23 6 -0.000000166 0.000000865 0.000000299 24 6 0.000000079 -0.000000365 -0.000001212 25 6 -0.000000252 0.000000217 0.000004274 26 6 0.000000250 -0.000001061 -0.000001461 27 6 -0.000000144 0.000000958 -0.000000783 28 6 0.000000143 -0.000000481 -0.000001288 29 6 -0.000000314 0.000001560 -0.000000648 30 6 -0.000000144 0.000000833 -0.000000870 31 6 -0.000000201 0.000001464 -0.000000748 32 1 0.000000259 -0.000001086 -0.000001602 33 1 0.000000190 -0.000001179 0.000001159 34 1 0.000000344 -0.000002002 0.000000840 35 1 -0.000000227 0.000001644 -0.000001959 36 1 -0.000000158 0.000001248 -0.000002207 37 1 0.000000023 0.000000566 -0.000003255 38 1 -0.000000292 0.000001221 0.000001485 39 1 -0.000000472 0.000002346 0.000000674 40 1 0.000000231 -0.000001173 -0.000000204 41 1 -0.000000570 0.000002840 0.000000763 42 1 0.000000344 -0.000002413 0.000002979 43 1 0.000000646 -0.000003047 -0.000001800 44 1 -0.000000377 0.000000958 0.000005011 45 1 0.000000466 -0.000002071 -0.000001782 46 1 -0.000000257 0.000001501 -0.000000604 47 1 0.000000254 -0.000001019 -0.000001496 48 1 -0.000000472 0.000002575 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005011 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 Search for a local minimum. Step number 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= -3.50D-11 DEPred=-2.26D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.65990952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 -0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 0.00000 0.00000 0.00000 0.00000 1.09640 D12 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D13 2.10485 0.00000 0.00000 0.00001 0.00001 2.10486 D14 -2.09319 -0.00000 0.00000 0.00001 0.00001 -2.09319 D15 -0.03240 0.00000 0.00000 0.00001 0.00001 -0.03239 D16 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00000 -0.00000 -3.10362 D19 0.04527 0.00000 0.00000 -0.00000 -0.00000 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00000 1.24913 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98516 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82146 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93754 0.00000 0.00000 0.00001 0.00001 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88864 D39 1.16920 -0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 0.00000 0.00000 1.12587 D55 -0.97615 0.00000 0.00000 0.00000 0.00000 -0.97614 D56 -3.06591 0.00000 0.00000 0.00000 0.00000 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 0.00000 0.00000 1.02341 D60 -3.11751 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06367 0.00000 0.00000 0.00000 0.00000 1.06367 D62 -1.02609 0.00000 0.00000 0.00000 0.00000 -1.02609 D63 1.92640 0.00000 0.00000 0.00002 0.00002 1.92641 D64 -1.24223 0.00000 0.00000 0.00001 0.00001 -1.24222 D65 -2.17898 0.00000 0.00000 0.00002 0.00002 -2.17897 D66 0.93557 0.00000 0.00000 0.00001 0.00001 0.93559 D67 -0.11185 0.00000 0.00000 0.00002 0.00002 -0.11183 D68 3.00271 0.00000 0.00000 0.00001 0.00001 3.00272 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04982 0.00000 0.00000 0.00003 0.00003 -3.04979 D90 0.09232 0.00000 0.00000 0.00003 0.00003 0.09235 D91 0.09601 0.00000 0.00000 0.00003 0.00003 0.09604 D92 -3.04504 0.00000 0.00000 0.00004 0.00004 -3.04500 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.376582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706930 2.571203 2 9 0 -3.564560 -1.105295 1.741179 3 9 0 -7.000145 -1.093519 -1.430059 4 8 0 -0.861771 0.275465 -1.258446 5 7 0 -2.122287 2.034147 0.721341 6 7 0 1.547168 -1.025373 0.236491 7 7 0 -1.818816 2.733215 -0.392209 8 7 0 -3.501126 3.733186 0.724231 9 7 0 8.640326 0.951460 -1.672310 10 6 0 -1.551565 -0.214009 -0.138227 11 6 0 -0.886400 -1.566812 0.263282 12 6 0 -1.423447 0.801867 1.019774 13 6 0 -3.028294 -0.454904 -0.473744 14 6 0 -0.802947 -2.518204 -0.931489 15 6 0 0.476644 -1.387770 0.874400 16 6 0 -3.962203 -0.885166 0.468916 17 6 0 -3.505779 -0.253429 -1.770219 18 6 0 2.647596 -0.971241 1.061110 19 6 0 -5.297949 -1.106791 0.179786 20 6 0 -4.837875 -0.462841 -2.111777 21 6 0 -3.127328 2.640819 1.370075 22 6 0 2.399823 -1.308873 2.368513 23 6 0 -5.713312 -0.886414 -1.124669 24 6 0 3.942187 -0.567592 0.494664 25 6 0 -2.675490 3.740228 -0.346840 26 6 0 5.121652 -0.596195 1.253076 27 6 0 4.007529 -0.140563 -0.839251 28 6 0 6.330161 -0.206301 0.701549 29 6 0 5.211328 0.250974 -1.402097 30 6 0 6.381960 0.221162 -0.632884 31 6 0 7.627013 0.623728 -1.206322 32 1 0 -1.531047 -2.011383 1.027992 33 1 0 -0.364655 1.030346 1.166946 34 1 0 -1.837353 0.404588 1.946585 35 1 0 -0.144506 -2.104986 -1.696919 36 1 0 -1.793001 -2.678382 -1.366027 37 1 0 -0.405651 -3.485402 -0.612987 38 1 0 -1.054404 1.230706 -1.320778 39 1 0 -2.797416 0.069828 -2.524670 40 1 0 -5.986399 -1.439265 0.947432 41 1 0 -5.196573 -0.303473 -3.122330 42 1 0 -3.541952 2.262193 2.294067 43 1 0 3.082639 -1.341148 3.205487 44 1 0 -2.695510 4.502732 -1.113396 45 1 0 5.102678 -0.932103 2.284600 46 1 0 3.095812 -0.119829 -1.425651 47 1 0 7.237125 -0.233034 1.295995 48 1 0 5.251761 0.581402 -2.434620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602968 4.267239 6.291518 0.000000 5 N 5.065169 3.602266 6.180964 2.932818 0.000000 6 N 2.560107 5.329188 8.708536 3.119295 4.802150 7 N 5.923260 4.725794 6.524354 2.776119 1.349364 8 N 7.145687 4.944604 6.338862 4.780485 2.188135 9 N 9.346870 12.839058 15.775454 9.535098 11.078611 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662782 2.956698 6.379164 2.404759 1.447742 13 C 5.009922 2.369910 4.134969 2.417234 2.905934 14 C 3.915650 4.094628 6.378367 2.813352 5.019603 15 C 1.747746 4.142756 7.829398 3.017737 4.299697 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250708 9.964927 4.387513 5.647972 19 C 6.529317 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651443 21 C 5.946717 3.789757 6.065042 4.199616 1.341273 22 C 1.711199 6.000738 10.140755 5.128640 5.859901 23 C 7.488703 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628512 11.122760 5.182871 6.602899 25 C 7.064451 5.350641 6.575797 4.015617 2.087523 26 C 4.701109 8.714799 12.425156 6.547433 7.725031 27 C 4.970869 8.057659 11.064631 4.904986 6.688757 28 C 6.075239 9.989721 13.528782 7.469776 8.744362 29 C 6.288259 9.419972 12.285296 6.074847 7.840319 30 C 6.762081 10.311592 13.470138 7.270895 8.800174 31 C 8.186765 11.701649 14.729315 8.496084 10.037630 32 H 2.769122 2.337693 6.065931 3.302333 4.099990 33 H 3.271470 3.889743 7.435386 2.588338 2.072547 34 H 3.395949 2.303298 6.348265 3.352709 2.058610 35 H 4.378561 4.951431 6.934988 2.524534 5.185752 36 H 4.785598 3.907398 5.443367 3.099029 5.164636 37 H 3.825289 4.602794 7.062298 3.843018 5.932343 38 H 5.198627 4.597104 6.384809 0.976462 2.440520 39 H 6.457123 4.490757 4.496051 2.322139 3.853691 40 H 6.932517 2.570384 2.607620 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753919 5.448808 42 H 5.850986 3.412649 6.090075 4.873480 2.130943 43 H 2.446808 6.810660 11.100097 6.172399 6.682429 44 H 7.999601 6.352466 7.067403 4.610144 3.128699 45 H 4.432394 8.685984 12.661085 7.041736 7.965083 46 H 4.899609 7.440465 10.142802 3.980788 6.039681 47 H 6.775534 10.845987 14.521421 8.507400 9.647225 48 H 7.111892 9.899988 12.406598 6.233157 8.151512 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954642 2.253119 0.000000 9 N 7.606857 10.686766 12.684489 0.000000 10 C 3.225038 2.970195 4.486086 10.372385 0.000000 11 C 2.493217 4.448517 5.927836 10.042247 1.560042 12 C 3.574478 2.424895 3.605097 10.418695 1.545763 13 C 4.665268 3.410804 4.381644 11.814022 1.533405 14 C 3.019232 5.375892 7.007243 10.087754 2.549316 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516054 4.292822 4.648328 12.914402 2.574927 17 C 5.491362 3.696593 4.702701 12.206113 2.546351 18 C 1.376179 5.981970 7.749316 6.861572 4.432241 19 C 6.845836 5.213175 5.191374 14.210635 3.864400 20 C 6.826389 4.720848 5.237984 13.559324 3.841439 21 C 6.047883 2.196904 1.322915 12.271419 3.592777 22 C 2.313636 6.461964 7.933928 7.770536 4.805823 23 C 7.388277 5.367057 5.445447 14.481181 4.329588 24 C 2.452006 6.698584 8.599553 5.392198 5.541379 25 C 6.393909 1.322885 1.352374 11.729526 4.116153 26 C 3.740932 7.871597 9.663101 4.830547 6.827417 27 C 2.827275 6.511893 8.592457 4.832112 5.603602 28 C 4.874851 8.731717 10.591235 3.508914 7.926341 29 C 4.211899 7.523584 9.620495 3.510231 6.895672 30 C 5.068025 8.580272 10.575985 2.591131 7.960834 31 C 6.462643 9.712692 11.714574 1.162479 9.278411 32 H 3.327777 4.960947 6.080589 10.932835 2.142671 33 H 2.957498 2.728610 4.163987 9.442313 2.158854 34 H 4.052677 3.300425 3.916868 11.098523 2.193348 35 H 2.786647 5.283348 7.156333 9.301384 2.825797 36 H 4.056751 5.498579 6.956657 11.050967 2.763859 37 H 3.253746 6.380985 7.967316 10.131022 3.498647 38 H 3.779307 1.924603 4.053506 9.705120 1.932045 39 H 5.262973 3.549462 4.946792 11.503292 2.706994 40 H 7.578350 6.047559 5.742878 15.050571 4.727331 41 H 7.568412 5.299460 5.827966 13.969151 4.711577 42 H 6.398504 3.226009 2.151713 12.878589 4.001159 43 H 3.357428 7.319024 8.674760 7.741888 5.824664 44 H 7.098061 2.102355 2.148974 11.892229 4.950476 45 H 4.104278 8.276892 9.910859 5.632042 7.117914 46 H 2.445613 5.775935 7.936454 5.652445 4.823323 47 H 5.841743 9.677744 11.461582 3.490392 8.904966 48 H 4.841545 7.667777 9.824719 3.492912 7.224357 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822152 4.485576 17 C 3.566686 3.637832 1.396221 3.624634 4.913291 18 C 3.671561 4.440609 5.902381 4.274318 2.218421 19 C 4.436254 4.400037 2.450182 4.840668 5.823002 20 C 4.740655 4.802543 2.440860 4.679556 6.165781 21 C 4.893966 2.531337 3.604577 6.108639 5.428060 22 C 3.911239 4.570745 6.186448 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562480 7.038332 5.324951 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165913 6.696815 8.332076 6.600554 4.727165 27 C 5.215392 5.817186 7.052320 5.366784 4.118165 28 C 7.356753 7.825349 9.435242 7.674173 5.974061 29 C 6.577243 7.084432 8.321747 6.637870 5.503195 30 C 7.538503 7.999554 9.435850 7.695205 6.303438 31 C 8.912710 9.321912 10.734788 9.000638 7.713839 32 H 1.094529 2.815319 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576946 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010183 1.093050 2.718607 38 H 3.219252 2.407961 2.730382 3.777447 3.744240 39 H 3.755429 3.871273 2.129541 3.635112 4.939406 40 H 5.147263 5.084136 3.426236 5.618063 6.463661 41 H 5.624588 5.710979 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912446 6.384243 5.611310 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009796 7.273819 6.979392 45 H 6.352766 6.869989 8.599354 6.909077 4.857622 46 H 4.561169 5.220472 6.206696 4.603990 3.709171 47 H 8.296814 8.726559 10.419215 8.650228 6.871337 48 H 7.040633 7.519298 8.571947 6.966093 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733855 4.287347 6.818518 4.491432 4.968095 22 C 6.653072 7.288292 1.372841 8.005439 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791058 1.469612 9.261210 9.159367 25 C 4.869841 4.320264 7.246758 5.536083 5.045463 26 C 9.122217 9.148244 2.509674 10.487171 10.513429 27 C 8.110633 7.571607 2.480084 9.410843 8.942279 28 C 10.317351 10.141872 3.778319 11.674590 11.519793 29 C 9.431075 8.739444 3.759510 10.714046 10.099488 30 C 10.461340 9.964243 4.270470 11.783215 11.337534 31 C 11.806486 11.181521 5.699102 13.113757 12.544875 32 H 2.737052 3.849669 4.306280 3.965765 4.815729 33 H 4.135068 4.487948 3.618177 5.466189 5.743634 34 H 2.891705 4.126895 4.774069 4.169121 5.121120 35 H 4.555613 3.838201 4.085087 5.574620 4.989635 36 H 3.359774 2.996227 5.340807 4.140543 3.838753 37 H 4.536607 4.625540 4.294872 5.497350 5.570175 38 H 4.016866 2.900671 4.922069 5.071810 4.220004 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662466 4.779967 7.091247 4.347846 5.340102 43 H 7.571430 8.327547 2.219110 8.913139 9.580150 44 H 5.756533 4.869191 7.952461 6.317575 5.499401 45 H 9.245052 9.539795 2.743335 10.612907 10.879473 46 H 7.347836 6.611926 2.666417 8.602717 7.970684 47 H 11.248746 11.171932 4.654449 12.614969 12.548759 48 H 9.771309 8.822294 4.627364 10.999158 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035120 8.843288 0.000000 24 C 7.812701 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589203 7.940975 0.000000 26 C 8.862146 3.026626 11.096592 1.402549 9.064200 27 C 7.970157 3.773516 9.753590 1.402124 7.743756 28 C 9.899349 4.409307 12.200117 2.423994 9.888172 29 C 9.106562 4.955319 10.987191 2.424555 8.688519 30 C 10.014647 5.216015 12.155829 2.801069 9.721268 31 C 11.241100 6.621020 13.425776 4.229720 10.797817 32 H 4.930327 4.212155 4.836408 5.685531 6.023366 33 H 3.204255 3.815501 6.126467 4.642657 3.869750 34 H 2.645209 4.589949 5.111002 6.037905 4.133856 35 H 6.389549 4.861599 5.729222 4.885456 6.511153 36 H 6.128669 5.779456 4.317203 6.388270 6.558665 37 H 6.990754 4.636519 5.931932 5.352029 7.578438 38 H 3.677787 5.656149 5.121140 5.612097 3.142319 39 H 4.678448 7.270168 3.372959 7.412485 4.269619 40 H 5.000000 8.506773 2.161903 9.977056 6.282070 41 H 5.756069 9.426845 2.144175 9.832057 5.514592 42 H 1.081217 6.932730 5.129940 8.201090 3.147972 43 H 7.601874 1.080651 9.814570 2.947164 8.461410 44 H 3.133818 8.477079 6.176580 8.506061 1.081398 45 H 9.018599 2.730279 11.340672 2.164135 9.447489 46 H 7.359669 4.036572 8.847536 2.145799 7.026507 47 H 10.755762 5.070229 13.190919 3.407444 10.804891 48 H 9.430060 5.897184 11.140165 3.408206 8.785119 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722991 4.950944 6.823961 6.188617 7.029295 34 H 7.064720 6.497747 8.284418 7.805201 8.616520 35 H 6.221844 4.672681 7.160933 5.858534 7.009843 36 H 7.681642 6.353280 8.739096 7.592302 8.704875 37 H 6.510053 5.542139 7.606029 6.792176 7.733737 38 H 6.935847 5.266443 7.790160 6.342388 7.536040 39 H 8.799238 7.013714 9.684905 8.089064 9.373511 40 H 11.144191 10.235110 12.380561 11.565737 12.578980 41 H 11.211406 9.484434 12.144838 10.563665 11.854747 42 H 9.182161 8.519717 10.299911 9.712185 10.545941 43 H 2.919664 4.319344 4.254877 5.319398 5.297115 44 H 9.628462 8.158804 10.340781 8.982143 10.048045 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346526 3.260659 0.000000 34 H 9.978129 2.602797 1.779958 0.000000 35 H 8.251246 3.058822 4.252116 4.736962 0.000000 36 H 9.983290 2.498966 4.712832 4.525491 1.776459 37 H 9.042162 2.476299 4.854052 4.871673 1.774445 38 H 8.703363 4.031755 2.589337 3.459933 3.477965 39 H 10.522051 4.307730 4.524262 4.585401 3.528869 40 H 13.936268 4.492658 6.144198 4.648944 6.446975 41 H 12.999044 5.794671 6.597302 6.122059 5.549831 42 H 11.818759 4.889800 3.589299 2.545015 6.822232 43 H 6.631450 5.145561 4.654404 5.370172 5.918742 44 H 11.027683 6.955230 4.763435 5.186011 7.107043 45 H 4.580329 6.837413 5.915411 7.075665 6.690373 46 H 4.597039 5.568318 4.474292 5.998592 3.809737 47 H 2.673508 8.950709 7.707130 9.120087 8.182311 48 H 2.674384 8.044793 6.687074 8.335572 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812850 0.000000 39 H 3.147056 4.691985 2.415592 0.000000 40 H 4.946927 6.145432 6.049636 4.949997 0.000000 41 H 4.506562 6.274902 4.770415 2.500501 4.298466 42 H 6.392527 7.163951 4.507655 5.346123 4.635682 43 H 6.816069 5.598816 6.649559 8.330702 9.346438 44 H 7.242013 8.324912 3.666386 4.653249 7.098190 45 H 7.995433 6.727335 7.455613 9.302926 11.180915 46 H 5.518173 4.924200 4.365689 5.997828 9.479398 47 H 9.726729 8.522567 8.817001 10.741565 13.283000 48 H 7.835608 7.201635 6.436611 8.065919 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217537 0.000000 43 H 10.472029 7.596049 0.000000 44 H 5.778472 4.165007 9.283895 0.000000 45 H 11.649233 9.215924 2.257412 10.094333 0.000000 46 H 8.466173 7.973095 4.789493 7.416535 4.295727 47 H 13.195583 11.109042 4.704660 11.264542 2.453956 48 H 10.508265 10.124965 6.341301 8.959999 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476557400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2225 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000563 -0.000002540 -0.000001634 2 9 0.000000368 -0.000001911 -0.000000134 3 9 -0.000000193 0.000001122 0.000000312 4 8 -0.000000345 0.000001210 0.000000599 5 7 0.000000262 -0.000000678 0.000002385 6 7 -0.000000092 -0.000000303 -0.000001048 7 7 -0.000000526 0.000000364 0.000003137 8 7 -0.000000123 -0.000000906 0.000004294 9 7 -0.000000530 0.000001871 -0.000000531 10 6 0.000000003 0.000000035 0.000000231 11 6 0.000000200 -0.000000304 -0.000001363 12 6 0.000000205 -0.000001194 0.000001083 13 6 0.000000129 0.000000375 0.000000199 14 6 -0.000000095 0.000000960 -0.000002164 15 6 0.000000314 -0.000000767 -0.000001577 16 6 0.000000202 -0.000000579 -0.000000091 17 6 -0.000000424 0.000001606 0.000000347 18 6 0.000000447 -0.000000890 -0.000001391 19 6 -0.000000292 -0.000000427 -0.000000263 20 6 -0.000000351 0.000001857 0.000000578 21 6 0.000000054 -0.000001548 0.000003350 22 6 0.000000414 -0.000002241 -0.000001717 23 6 -0.000000080 0.000000855 0.000000418 24 6 0.000000084 -0.000000386 -0.000001226 25 6 0.000000205 0.000000217 0.000004153 26 6 0.000000075 -0.000001013 -0.000001563 27 6 -0.000000173 0.000000868 -0.000000580 28 6 0.000000051 -0.000000501 -0.000001197 29 6 -0.000000418 0.000001525 -0.000000724 30 6 -0.000000276 0.000000782 -0.000000808 31 6 0.000000299 0.000001652 -0.000000952 32 1 0.000000281 -0.000001147 -0.000001571 33 1 0.000000171 -0.000001160 0.000001150 34 1 0.000000341 -0.000001990 0.000000883 35 1 -0.000000250 0.000001615 -0.000001949 36 1 -0.000000179 0.000001222 -0.000002224 37 1 0.000000046 0.000000546 -0.000003287 38 1 -0.000000272 0.000001208 0.000001511 39 1 -0.000000489 0.000002361 0.000000678 40 1 0.000000295 -0.000001175 -0.000000164 41 1 -0.000000538 0.000002847 0.000000801 42 1 0.000000321 -0.000002430 0.000003029 43 1 0.000000652 -0.000003038 -0.000001779 44 1 -0.000000437 0.000001027 0.000005016 45 1 0.000000486 -0.000002045 -0.000001731 46 1 -0.000000247 0.000001488 -0.000000652 47 1 0.000000303 -0.000000995 -0.000001465 48 1 -0.000000439 0.000002558 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005016 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000066 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= 5.91D-11 DEPred=-5.38D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.57335394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23631 0.76369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 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-3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 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 0.000023 0.000004 NO Predicted change in Energy=-2.326634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706913 2.571205 2 9 0 -3.564564 -1.105308 1.741174 3 9 0 -7.000139 -1.093522 -1.430075 4 8 0 -0.861770 0.275480 -1.258436 5 7 0 -2.122299 2.034146 0.721356 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818825 2.733222 -0.392188 8 7 0 -3.501149 3.733175 0.724245 9 7 0 8.640336 0.951427 -1.672324 10 6 0 -1.551566 -0.214003 -0.138221 11 6 0 -0.886397 -1.566807 0.263281 12 6 0 -1.423454 0.801867 1.019785 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518193 -0.931495 15 6 0 0.476646 -1.387763 0.874399 16 6 0 -3.962204 -0.885172 0.468911 17 6 0 -3.505775 -0.253419 -1.770219 18 6 0 2.647599 -0.971234 1.061109 19 6 0 -5.297948 -1.106799 0.179775 20 6 0 -4.837869 -0.462832 -2.111783 21 6 0 -3.127349 2.640807 1.370086 22 6 0 2.399824 -1.308859 2.368514 23 6 0 -5.713308 -0.886414 -1.124679 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675505 3.740230 -0.346819 26 6 0 5.121651 -0.596164 1.253083 27 6 0 4.007540 -0.140601 -0.839266 28 6 0 6.330161 -0.206278 0.701553 29 6 0 5.211340 0.250927 -1.402114 30 6 0 6.381967 0.221145 -0.632892 31 6 0 7.627022 0.623702 -1.206334 32 1 0 -1.531042 -2.011384 1.027989 33 1 0 -0.364664 1.030350 1.166961 34 1 0 -1.837361 0.404582 1.946593 35 1 0 -0.144505 -2.104967 -1.696925 36 1 0 -1.792996 -2.678374 -1.366031 37 1 0 -0.405640 -3.485390 -0.612999 38 1 0 -1.054405 1.230721 -1.320762 39 1 0 -2.797411 0.069846 -2.524666 40 1 0 -5.986399 -1.439281 0.947417 41 1 0 -5.196565 -0.303459 -3.122335 42 1 0 -3.541977 2.262173 2.294073 43 1 0 3.082639 -1.341131 3.205489 44 1 0 -2.695525 4.502739 -1.113370 45 1 0 5.102672 -0.932040 2.284617 46 1 0 3.095827 -0.119891 -1.425673 47 1 0 7.237121 -0.232988 1.296007 48 1 0 5.251778 0.581325 -2.434647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065158 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119297 4.802162 7 N 5.923247 4.725796 6.524354 2.776119 1.349364 8 N 7.145678 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839070 15.775454 9.535105 11.078641 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662772 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946708 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128634 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182872 6.602914 25 C 7.064439 5.350642 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547428 7.725029 27 C 4.970869 8.057673 11.064634 4.904999 6.688797 28 C 6.075239 9.989727 13.528782 7.469773 8.744368 29 C 6.288260 9.419986 12.285298 6.074859 7.840361 30 C 6.762082 10.311603 13.470138 7.270900 8.800199 31 C 8.186766 11.701661 14.729316 8.496091 10.037659 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271457 3.889745 7.435385 2.588337 2.072547 34 H 3.395940 2.303301 6.348266 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524533 5.185750 36 H 4.785602 3.907392 5.443363 3.099034 5.164637 37 H 3.825299 4.602795 7.062299 3.843017 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448804 42 H 5.850980 3.412644 6.090062 4.873477 2.130943 43 H 2.446807 6.810664 11.100099 6.172392 6.682425 44 H 7.999589 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041725 7.965064 46 H 4.899610 7.440482 10.142806 3.980812 6.039739 47 H 6.775534 10.845991 14.521419 8.507394 9.647220 48 H 7.111893 9.900005 12.406601 6.233176 8.151568 6 7 8 9 10 6 N 0.000000 7 N 5.084505 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686795 12.684531 0.000000 10 C 3.225043 2.970196 4.486083 10.372394 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574489 2.424895 3.605097 10.418718 1.545763 13 C 4.665270 3.410805 4.381638 11.814028 1.533405 14 C 3.019228 5.375893 7.007239 10.087744 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648322 12.914410 2.574927 17 C 5.491362 3.696592 4.702692 12.206115 2.546351 18 C 1.376179 5.981974 7.749326 6.861572 4.432243 19 C 6.845839 5.213176 5.191367 14.210641 3.864400 20 C 6.826389 4.720847 5.237972 13.559324 3.841438 21 C 6.047896 2.196903 1.322916 12.271458 3.592774 22 C 2.313636 6.461957 7.933928 7.770538 4.805820 23 C 7.388278 5.367058 5.445436 14.481183 4.329588 24 C 2.452006 6.698595 8.599571 5.392198 5.541384 25 C 6.393919 1.322885 1.352374 11.729563 4.116153 26 C 3.740933 7.871590 9.663102 4.830547 6.827415 27 C 2.827274 6.511933 8.592505 4.832112 5.603616 28 C 4.874851 8.731718 10.591245 3.508915 7.926342 29 C 4.211898 7.523627 9.620548 3.510231 6.895686 30 C 5.068025 8.580295 10.576019 2.591131 7.960842 31 C 6.462643 9.712720 11.714612 1.162478 9.278420 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957513 2.728608 4.163989 9.442340 2.158854 34 H 4.052689 3.300425 3.916868 11.098547 2.193349 35 H 2.786645 5.283347 7.156328 9.301375 2.825795 36 H 4.056749 5.498583 6.956652 11.050958 2.763861 37 H 3.253736 6.380986 7.967313 10.131001 3.498647 38 H 3.779310 1.924603 4.053503 9.705133 1.932045 39 H 5.262972 3.549460 4.946783 11.503292 2.706995 40 H 7.578353 6.047561 5.742872 15.050578 4.727331 41 H 7.568411 5.299459 5.827952 13.969148 4.711577 42 H 6.398518 3.226009 2.151714 12.878630 4.001155 43 H 3.357428 7.319015 8.674758 7.741891 5.824661 44 H 7.098070 2.102355 2.148974 11.892266 4.950476 45 H 4.104280 8.276868 9.910839 5.632042 7.117907 46 H 2.445611 5.775998 7.936521 5.652445 4.823344 47 H 5.841744 9.677735 11.461580 3.490392 8.904964 48 H 4.841544 7.667838 9.824790 3.492912 7.224376 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637830 1.396221 3.624633 4.913290 18 C 3.671561 4.440616 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562493 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696814 8.332075 6.600558 4.727166 27 C 5.215390 5.817218 7.052329 5.366767 4.118164 28 C 7.356754 7.825355 9.435242 7.674174 5.974062 29 C 6.577241 7.084464 8.321756 6.637853 5.503194 30 C 7.538503 7.999574 9.435855 7.695197 6.303438 31 C 8.912710 9.321934 10.734794 9.000629 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023882 42 H 5.083041 2.871313 3.912438 6.384238 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869975 8.599349 6.909090 4.857624 46 H 4.561167 5.220518 6.206710 4.603962 3.709170 47 H 8.296815 8.726556 10.419212 8.650233 6.871337 48 H 7.040631 7.519340 8.571959 6.966068 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818529 4.491425 4.968085 22 C 6.653074 7.288289 1.372841 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320260 7.246764 5.536082 5.045458 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110643 7.571612 2.480084 9.410850 8.942282 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431085 8.739449 3.759510 10.714053 10.099490 30 C 10.461347 9.964245 4.270470 11.783221 11.337534 31 C 11.806493 11.181523 5.699102 13.113763 12.544875 32 H 2.737055 3.849673 4.306280 3.965768 4.815733 33 H 4.135068 4.487946 3.618186 5.466190 5.743632 34 H 2.891706 4.126895 4.774078 4.169122 5.121120 35 H 4.555608 3.838194 4.085088 5.574613 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536607 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779956 7.091260 4.347835 5.340089 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869188 7.952466 6.317575 5.499397 45 H 9.245050 9.539789 2.743336 10.612907 10.879469 46 H 7.347850 6.611935 2.666417 8.602727 7.970689 47 H 11.248747 11.171928 4.654449 12.614970 12.548755 48 H 9.771321 8.822301 4.627364 10.999168 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812720 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589199 7.940990 0.000000 26 C 8.862148 3.026626 11.096591 1.402549 9.064195 27 C 7.970202 3.773517 9.753594 1.402124 7.743801 28 C 9.899359 4.409307 12.200116 2.423994 9.888176 29 C 9.106611 4.955320 10.987195 2.424555 8.688568 30 C 10.014678 5.216016 12.155831 2.801069 9.721296 31 C 11.241136 6.621022 13.425778 4.229721 10.797850 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642673 3.869750 34 H 2.645209 4.589949 5.111002 6.037919 4.133856 35 H 6.389545 4.861604 5.729214 4.885454 6.511149 36 H 6.128664 5.779458 4.317200 6.388266 6.558665 37 H 6.990752 4.636522 5.931933 5.352017 7.578437 38 H 3.677785 5.656140 5.121141 5.612100 3.142318 39 H 4.678440 7.270164 3.372959 7.412483 4.269613 40 H 4.999993 8.506777 2.161903 9.977061 6.282069 41 H 5.756058 9.426843 2.144175 9.832054 5.514585 42 H 1.081217 6.932734 5.129927 8.201111 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461403 44 H 3.133818 8.477073 6.176578 8.506074 1.081399 45 H 9.018583 2.730278 11.340670 2.164135 9.447465 46 H 7.359731 4.036573 8.847543 2.145799 7.026573 47 H 10.755762 5.070228 13.190917 3.407444 10.804882 48 H 9.430124 5.897185 11.140170 3.408207 8.785188 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722990 4.950984 6.823967 6.188657 7.029319 34 H 7.064722 6.497778 8.284425 7.805232 8.616540 35 H 6.221851 4.672665 7.160937 5.858518 7.009837 36 H 7.681647 6.353266 8.739098 7.592288 8.704868 37 H 6.510056 5.542108 7.606026 6.792145 7.733719 38 H 6.935838 5.266465 7.790156 6.342411 7.536050 39 H 8.799233 7.013717 9.684901 8.089067 9.373510 40 H 11.144194 10.235117 12.380565 11.565745 12.578986 41 H 11.211402 9.484434 12.144833 10.563664 11.854744 42 H 9.182167 8.519762 10.299926 9.712233 10.545975 43 H 2.919663 4.319347 4.254877 5.319401 5.297116 44 H 9.628455 8.158850 10.340783 8.982193 10.048073 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346552 3.260658 0.000000 34 H 9.978151 2.602798 1.779958 0.000000 35 H 8.251239 3.058822 4.252119 4.736963 0.000000 36 H 9.983283 2.498965 4.712835 4.525490 1.776459 37 H 9.042142 2.476301 4.854054 4.871675 1.774444 38 H 8.703375 4.031756 2.589335 3.459932 3.477963 39 H 10.522051 4.307733 4.524260 4.585401 3.528863 40 H 13.936275 4.492661 6.144199 4.648946 6.446968 41 H 12.999041 5.794675 6.597300 6.122059 5.549823 42 H 11.818797 4.889797 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654398 5.370172 5.918747 44 H 11.027717 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837416 5.915394 7.075654 6.690389 46 H 4.597039 5.568314 4.474349 5.998633 3.809706 47 H 2.673509 8.950710 7.707127 9.120087 8.182319 48 H 2.674384 8.044789 6.687124 8.335611 6.072913 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946921 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346113 4.635671 43 H 6.816071 5.598820 6.649549 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995445 6.727353 7.455594 9.302918 11.180916 46 H 5.518150 4.924154 4.365728 5.997836 9.479408 47 H 9.726735 8.522571 8.816991 10.741559 13.283002 48 H 7.835587 7.201593 6.436646 8.065926 11.908729 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283886 0.000000 45 H 11.649229 9.215912 2.257408 10.094306 0.000000 46 H 8.466175 7.973154 4.789495 7.416603 4.295727 47 H 13.195577 11.109046 4.704659 11.264531 2.453955 48 H 10.508265 10.125027 6.341304 8.960072 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473929162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2071. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2410 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2071. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2253 2124. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000561 -0.000002521 -0.000001698 2 9 0.000000338 -0.000001844 -0.000000434 3 9 -0.000000276 0.000001109 0.000000304 4 8 -0.000000235 0.000001188 0.000000518 5 7 0.000000087 -0.000000848 0.000002492 6 7 0.000000092 -0.000000194 -0.000001198 7 7 -0.000000187 0.000000248 0.000003148 8 7 0.000000039 -0.000000861 0.000004340 9 7 -0.000000350 0.000001950 -0.000000594 10 6 -0.000000043 0.000000069 0.000000151 11 6 0.000000110 -0.000000327 -0.000001287 12 6 0.000000137 -0.000001049 0.000001145 13 6 -0.000000127 0.000000303 0.000000244 14 6 -0.000000086 0.000000868 -0.000002229 15 6 0.000000207 -0.000000848 -0.000001388 16 6 0.000000202 -0.000000631 0.000000043 17 6 -0.000000294 0.000001582 0.000000506 18 6 0.000000256 -0.000000960 -0.000001322 19 6 0.000000103 -0.000000396 0.000000008 20 6 -0.000000348 0.000001882 0.000000491 21 6 0.000000175 -0.000001466 0.000003216 22 6 0.000000488 -0.000002244 -0.000001683 23 6 -0.000000178 0.000000858 0.000000321 24 6 0.000000083 -0.000000361 -0.000001210 25 6 -0.000000287 0.000000285 0.000004294 26 6 0.000000260 -0.000001052 -0.000001463 27 6 -0.000000129 0.000000958 -0.000000794 28 6 0.000000148 -0.000000463 -0.000001314 29 6 -0.000000274 0.000001558 -0.000000637 30 6 -0.000000142 0.000000839 -0.000000878 31 6 -0.000000251 0.000001451 -0.000000725 32 1 0.000000268 -0.000001084 -0.000001598 33 1 0.000000189 -0.000001181 0.000001161 34 1 0.000000352 -0.000001992 0.000000819 35 1 -0.000000234 0.000001639 -0.000001953 36 1 -0.000000154 0.000001250 -0.000002203 37 1 0.000000023 0.000000562 -0.000003254 38 1 -0.000000294 0.000001227 0.000001483 39 1 -0.000000473 0.000002348 0.000000669 40 1 0.000000227 -0.000001175 -0.000000204 41 1 -0.000000578 0.000002842 0.000000750 42 1 0.000000348 -0.000002407 0.000002972 43 1 0.000000641 -0.000003046 -0.000001808 44 1 -0.000000376 0.000000959 0.000005006 45 1 0.000000468 -0.000002074 -0.000001778 46 1 -0.000000262 0.000001503 -0.000000612 47 1 0.000000249 -0.000001023 -0.000001497 48 1 -0.000000475 0.000002573 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001363 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 0.000000017 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -6.23D-11 DEPred=-2.33D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.99740687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80365 0.19635 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 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 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3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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 0.000005 0.000004 NO Predicted change in Energy=-1.179385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571205 2 9 0 -3.564563 -1.105306 1.741175 3 9 0 -7.000140 -1.093521 -1.430071 4 8 0 -0.861770 0.275477 -1.258438 5 7 0 -2.122297 2.034147 0.721352 6 7 0 1.547171 -1.025371 0.236489 7 7 0 -1.818823 2.733221 -0.392192 8 7 0 -3.501145 3.733177 0.724241 9 7 0 8.640334 0.951433 -1.672321 10 6 0 -1.551566 -0.214005 -0.138222 11 6 0 -0.886397 -1.566808 0.263281 12 6 0 -1.423453 0.801867 1.019783 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802943 -2.518195 -0.931494 15 6 0 0.476646 -1.387765 0.874399 16 6 0 -3.962203 -0.885171 0.468912 17 6 0 -3.505775 -0.253421 -1.770219 18 6 0 2.647599 -0.971236 1.061109 19 6 0 -5.297948 -1.106798 0.179778 20 6 0 -4.837870 -0.462834 -2.111781 21 6 0 -3.127345 2.640809 1.370083 22 6 0 2.399823 -1.308861 2.368514 23 6 0 -5.713309 -0.886414 -1.124677 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675502 3.740229 -0.346823 26 6 0 5.121651 -0.596171 1.253081 27 6 0 4.007538 -0.140593 -0.839263 28 6 0 6.330161 -0.206283 0.701552 29 6 0 5.211338 0.250937 -1.402110 30 6 0 6.381966 0.221149 -0.632890 31 6 0 7.627020 0.623708 -1.206331 32 1 0 -1.531043 -2.011384 1.027989 33 1 0 -0.364662 1.030349 1.166958 34 1 0 -1.837360 0.404583 1.946592 35 1 0 -0.144506 -2.104970 -1.696924 36 1 0 -1.792997 -2.678376 -1.366030 37 1 0 -0.405641 -3.485392 -0.612997 38 1 0 -1.054405 1.230718 -1.320765 39 1 0 -2.797412 0.069842 -2.524667 40 1 0 -5.986399 -1.439278 0.947420 41 1 0 -5.196567 -0.303461 -3.122333 42 1 0 -3.541973 2.262177 2.294070 43 1 0 3.082639 -1.341134 3.205489 44 1 0 -2.695522 4.502738 -1.113376 45 1 0 5.102673 -0.932053 2.284614 46 1 0 3.095824 -0.119877 -1.425669 47 1 0 7.237122 -0.232998 1.296004 48 1 0 5.251775 0.581341 -2.434641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065160 3.602268 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119297 4.802160 7 N 5.923250 4.725796 6.524354 2.776119 1.349364 8 N 7.145680 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839067 15.775454 9.535104 11.078635 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094626 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829400 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250713 9.964929 4.387512 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789755 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128635 5.859899 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122761 5.182872 6.602911 25 C 7.064442 5.350642 6.575794 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547429 7.725030 27 C 4.970869 8.057670 11.064634 4.904996 6.688788 28 C 6.075239 9.989726 13.528782 7.469774 8.744367 29 C 6.288260 9.419983 12.285298 6.074857 7.840352 30 C 6.762081 10.311601 13.470138 7.270899 8.800194 31 C 8.186765 11.701659 14.729316 8.496090 10.037653 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271460 3.889745 7.435385 2.588337 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951429 6.934981 2.524533 5.185750 36 H 4.785601 3.907393 5.443364 3.099033 5.164637 37 H 3.825297 4.602795 7.062300 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850982 3.412644 6.090062 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172393 6.682426 44 H 7.999592 6.352467 7.067400 4.610143 3.128699 45 H 4.432395 8.685985 12.661084 7.041728 7.965069 46 H 4.899610 7.440479 10.142805 3.980807 6.039727 47 H 6.775534 10.845990 14.521420 8.507395 9.647222 48 H 7.111892 9.900002 12.406601 6.233173 8.151556 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686789 12.684523 0.000000 10 C 3.225042 2.970196 4.486084 10.372392 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574487 2.424895 3.605097 10.418714 1.545763 13 C 4.665270 3.410805 4.381638 11.814027 1.533405 14 C 3.019229 5.375893 7.007239 10.087746 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914408 2.574927 17 C 5.491362 3.696592 4.702692 12.206115 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432243 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826389 4.720847 5.237973 13.559324 3.841438 21 C 6.047894 2.196903 1.322916 12.271450 3.592774 22 C 2.313636 6.461958 7.933928 7.770538 4.805821 23 C 7.388278 5.367058 5.445437 14.481183 4.329588 24 C 2.452006 6.698593 8.599568 5.392198 5.541383 25 C 6.393917 1.322885 1.352374 11.729555 4.116153 26 C 3.740933 7.871591 9.663102 4.830547 6.827415 27 C 2.827274 6.511925 8.592495 4.832112 5.603613 28 C 4.874851 8.731718 10.591244 3.508915 7.926342 29 C 4.211898 7.523618 9.620537 3.510231 6.895683 30 C 5.068025 8.580290 10.576012 2.591131 7.960840 31 C 6.462643 9.712714 11.714605 1.162478 9.278419 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957510 2.728608 4.163989 9.442335 2.158854 34 H 4.052687 3.300425 3.916868 11.098542 2.193349 35 H 2.786645 5.283347 7.156328 9.301377 2.825795 36 H 4.056750 5.498582 6.956652 11.050960 2.763861 37 H 3.253737 6.380986 7.967314 10.131005 3.498647 38 H 3.779309 1.924603 4.053503 9.705130 1.932045 39 H 5.262973 3.549461 4.946783 11.503292 2.706995 40 H 7.578352 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299459 5.827953 13.969149 4.711577 42 H 6.398516 3.226009 2.151714 12.878622 4.001155 43 H 3.357428 7.319017 8.674759 7.741890 5.824661 44 H 7.098068 2.102355 2.148974 11.892258 4.950476 45 H 4.104280 8.276873 9.910844 5.632042 7.117909 46 H 2.445611 5.775984 7.936507 5.652445 4.823340 47 H 5.841743 9.677737 11.461581 3.490392 8.904965 48 H 4.841544 7.667825 9.824776 3.492912 7.224372 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562490 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696815 8.332075 6.600557 4.727166 27 C 5.215391 5.817211 7.052327 5.366770 4.118164 28 C 7.356753 7.825354 9.435242 7.674173 5.974061 29 C 6.577241 7.084457 8.321754 6.637857 5.503194 30 C 7.538503 7.999570 9.435855 7.695199 6.303438 31 C 8.912710 9.321930 10.734793 9.000631 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912438 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869978 8.599350 6.909088 4.857624 46 H 4.561167 5.220508 6.206707 4.603967 3.709170 47 H 8.296815 8.726557 10.419213 8.650232 6.871337 48 H 7.040631 7.519331 8.571957 6.966073 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287339 6.818527 4.491425 4.968085 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320260 7.246763 5.536082 5.045458 26 C 9.122218 9.148241 2.509674 10.487172 10.513427 27 C 8.110641 7.571611 2.480084 9.410849 8.942281 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431083 8.739448 3.759510 10.714052 10.099489 30 C 10.461346 9.964244 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113762 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891706 4.126895 4.774077 4.169122 5.121120 35 H 4.555609 3.838195 4.085088 5.574614 4.989628 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779957 7.091258 4.347835 5.340090 43 H 7.571431 8.327545 2.219110 8.913141 9.580148 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245051 9.539790 2.743336 10.612907 10.879470 46 H 7.347847 6.611933 2.666417 8.602725 7.970688 47 H 11.248747 11.171929 4.654449 12.614970 12.548756 48 H 9.771319 8.822300 4.627364 10.999166 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812717 2.537657 9.795538 0.000000 25 C 2.088218 7.656716 5.589200 7.940987 0.000000 26 C 8.862149 3.026626 11.096591 1.402549 9.064197 27 C 7.970193 3.773517 9.753593 1.402124 7.743791 28 C 9.899358 4.409307 12.200117 2.423994 9.888175 29 C 9.106601 4.955320 10.987194 2.424555 8.688558 30 C 10.014672 5.216015 12.155831 2.801069 9.721290 31 C 11.241129 6.621021 13.425777 4.229721 10.797843 32 H 4.930326 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815498 6.126466 4.642669 3.869750 34 H 2.645209 4.589949 5.111002 6.037916 4.133856 35 H 6.389545 4.861603 5.729215 4.885455 6.511149 36 H 6.128664 5.779457 4.317201 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352019 7.578437 38 H 3.677785 5.656141 5.121141 5.612099 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269614 40 H 4.999994 8.506776 2.161903 9.977060 6.282069 41 H 5.756058 9.426844 2.144175 9.832055 5.514586 42 H 1.081217 6.932734 5.129927 8.201108 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461405 44 H 3.133818 8.477074 6.176578 8.506071 1.081398 45 H 9.018588 2.730278 11.340671 2.164135 9.447470 46 H 7.359718 4.036573 8.847541 2.145799 7.026559 47 H 10.755763 5.070228 13.190917 3.407444 10.804885 48 H 9.430111 5.897185 11.140169 3.408207 8.785173 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722991 4.950976 6.823966 6.188649 7.029314 34 H 7.064722 6.497771 8.284423 7.805226 8.616536 35 H 6.221850 4.672669 7.160936 5.858522 7.009838 36 H 7.681646 6.353270 8.739098 7.592291 8.704870 37 H 6.510055 5.542114 7.606025 6.792151 7.733722 38 H 6.935840 5.266460 7.790157 6.342406 7.536048 39 H 8.799234 7.013716 9.684902 8.089067 9.373510 40 H 11.144193 10.235116 12.380564 11.565744 12.578984 41 H 11.211403 9.484434 12.144834 10.563664 11.854745 42 H 9.182167 8.519753 10.299924 9.712224 10.545969 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628457 8.158840 10.340783 8.982183 10.048067 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346547 3.260659 0.000000 34 H 9.978147 2.602798 1.779958 0.000000 35 H 8.251241 3.058822 4.252119 4.736963 0.000000 36 H 9.983285 2.498965 4.712834 4.525491 1.776459 37 H 9.042145 2.476301 4.854053 4.871675 1.774444 38 H 8.703372 4.031756 2.589335 3.459932 3.477963 39 H 10.522051 4.307733 4.524261 4.585401 3.528864 40 H 13.936274 4.492660 6.144198 4.648945 6.446970 41 H 12.999042 5.794674 6.597300 6.122059 5.549824 42 H 11.818790 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654399 5.370172 5.918747 44 H 11.027710 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837415 5.915398 7.075656 6.690386 46 H 4.597039 5.568315 4.474337 5.998625 3.809713 47 H 2.673509 8.950710 7.707128 9.120087 8.182318 48 H 2.674384 8.044790 6.687114 8.335603 6.072919 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147061 4.691987 2.415592 0.000000 40 H 4.946922 6.145433 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598819 6.649551 8.330699 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995443 6.727348 7.455598 9.302920 11.180916 46 H 5.518156 4.924163 4.365720 5.997835 9.479406 47 H 9.726734 8.522569 8.816993 10.741560 13.283001 48 H 7.835592 7.201601 6.436638 8.065925 11.908727 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283888 0.000000 45 H 11.649230 9.215916 2.257409 10.094312 0.000000 46 H 8.466175 7.973142 4.789495 7.416588 4.295727 47 H 13.195578 11.109047 4.704660 11.264533 2.453956 48 H 10.508265 10.125015 6.341303 8.960057 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474630973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2459 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3143 584. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000002504 -0.000001679 2 9 0.000000300 -0.000001829 -0.000000548 3 9 -0.000000347 0.000001097 0.000000276 4 8 -0.000000217 0.000001188 0.000000506 5 7 -0.000000002 -0.000000902 0.000002649 6 7 0.000000177 -0.000000185 -0.000001240 7 7 -0.000000077 0.000000154 0.000003161 8 7 0.000000119 -0.000000939 0.000004299 9 7 -0.000000361 0.000001936 -0.000000591 10 6 -0.000000113 0.000000063 0.000000151 11 6 0.000000068 -0.000000333 -0.000001308 12 6 0.000000113 -0.000000995 0.000001125 13 6 -0.000000235 0.000000266 0.000000276 14 6 -0.000000094 0.000000857 -0.000002232 15 6 0.000000175 -0.000000866 -0.000001346 16 6 0.000000279 -0.000000620 0.000000062 17 6 -0.000000198 0.000001585 0.000000612 18 6 0.000000246 -0.000000965 -0.000001256 19 6 0.000000198 -0.000000396 0.000000064 20 6 -0.000000341 0.000001903 0.000000417 21 6 0.000000248 -0.000001457 0.000003103 22 6 0.000000480 -0.000002238 -0.000001722 23 6 -0.000000177 0.000000842 0.000000386 24 6 0.000000063 -0.000000365 -0.000001204 25 6 -0.000000491 0.000000468 0.000004360 26 6 0.000000250 -0.000001035 -0.000001456 27 6 -0.000000135 0.000000942 -0.000000794 28 6 0.000000138 -0.000000468 -0.000001254 29 6 -0.000000318 0.000001536 -0.000000674 30 6 -0.000000173 0.000000822 -0.000000859 31 6 -0.000000150 0.000001490 -0.000000770 32 1 0.000000282 -0.000001082 -0.000001600 33 1 0.000000206 -0.000001182 0.000001162 34 1 0.000000364 -0.000001991 0.000000802 35 1 -0.000000226 0.000001645 -0.000001958 36 1 -0.000000147 0.000001252 -0.000002199 37 1 0.000000026 0.000000560 -0.000003252 38 1 -0.000000292 0.000001232 0.000001476 39 1 -0.000000478 0.000002357 0.000000651 40 1 0.000000215 -0.000001180 -0.000000217 41 1 -0.000000594 0.000002847 0.000000729 42 1 0.000000359 -0.000002401 0.000002941 43 1 0.000000625 -0.000003045 -0.000001827 44 1 -0.000000353 0.000000944 0.000005001 45 1 0.000000465 -0.000002048 -0.000001776 46 1 -0.000000257 0.000001485 -0.000000619 47 1 0.000000254 -0.000001000 -0.000001493 48 1 -0.000000464 0.000002554 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000042 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.36D-11 DEPred=-1.18D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.10559824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39699 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09639 -0.00000 0.00000 -0.00001 -0.00001 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00001 -0.00001 -3.12600 D13 2.10486 -0.00000 0.00000 -0.00001 -0.00001 2.10484 D14 -2.09319 0.00000 0.00000 -0.00001 -0.00001 -2.09321 D15 -0.03239 -0.00000 0.00000 -0.00001 -0.00001 -0.03241 D16 -0.00604 0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 0.00001 0.00001 0.04528 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00472 D25 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00000 -0.00000 -0.91715 D31 1.24912 0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17938 0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93754 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00001 -0.00001 -0.88865 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00001 -0.00001 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02340 0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92640 -0.00000 0.00000 -0.00003 -0.00003 1.92638 D64 -1.24223 -0.00000 0.00000 -0.00002 -0.00002 -1.24225 D65 -2.17898 -0.00000 0.00000 -0.00003 -0.00003 -2.17900 D66 0.93558 -0.00000 0.00000 -0.00002 -0.00002 0.93555 D67 -0.11184 -0.00000 0.00000 -0.00003 -0.00003 -0.11187 D68 3.00271 -0.00000 0.00000 -0.00002 -0.00002 3.00269 D69 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04981 -0.00000 0.00000 -0.00006 -0.00006 -3.04987 D90 0.09233 -0.00000 0.00000 -0.00006 -0.00006 0.09227 D91 0.09602 -0.00000 0.00000 -0.00007 -0.00007 0.09595 D92 -3.04503 -0.00000 0.00000 -0.00007 -0.00007 -3.04509 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.706521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706884 2.571204 2 9 0 -3.564567 -1.105334 1.741162 3 9 0 -7.000131 -1.093527 -1.430099 4 8 0 -0.861771 0.275509 -1.258420 5 7 0 -2.122321 2.034144 0.721384 6 7 0 1.547179 -1.025366 0.236484 7 7 0 -1.818844 2.733237 -0.392148 8 7 0 -3.501191 3.733157 0.724278 9 7 0 8.640358 0.951361 -1.672347 10 6 0 -1.551568 -0.213992 -0.138214 11 6 0 -0.886391 -1.566796 0.263274 12 6 0 -1.423468 0.801867 1.019804 13 6 0 -3.028292 -0.454894 -0.473745 14 6 0 -0.802931 -2.518168 -0.931512 15 6 0 0.476651 -1.387751 0.874393 16 6 0 -3.962203 -0.885184 0.468901 17 6 0 -3.505771 -0.253397 -1.770219 18 6 0 2.647604 -0.971222 1.061106 19 6 0 -5.297946 -1.106816 0.179758 20 6 0 -4.837863 -0.462815 -2.111790 21 6 0 -3.127385 2.640785 1.370110 22 6 0 2.399824 -1.308833 2.368514 23 6 0 -5.713302 -0.886416 -1.124695 24 6 0 3.942199 -0.567592 0.494656 25 6 0 -2.675535 3.740235 -0.346776 26 6 0 5.121646 -0.596094 1.253100 27 6 0 4.007565 -0.140685 -0.839296 28 6 0 6.330159 -0.206226 0.701567 29 6 0 5.211369 0.250826 -1.402149 30 6 0 6.381983 0.221112 -0.632905 31 6 0 7.627041 0.623651 -1.206352 32 1 0 -1.531033 -2.011386 1.027977 33 1 0 -0.364680 1.030357 1.166984 34 1 0 -1.837374 0.404570 1.946607 35 1 0 -0.144503 -2.104927 -1.696941 36 1 0 -1.792985 -2.678356 -1.366046 37 1 0 -0.405617 -3.485364 -0.613029 38 1 0 -1.054410 1.230750 -1.320734 39 1 0 -2.797407 0.069882 -2.524659 40 1 0 -5.986396 -1.439311 0.947394 41 1 0 -5.196556 -0.303429 -3.122341 42 1 0 -3.542019 2.262136 2.294088 43 1 0 3.082637 -1.341103 3.205490 44 1 0 -2.695555 4.502753 -1.113318 45 1 0 5.102655 -0.931898 2.284658 46 1 0 3.095862 -0.120026 -1.425721 47 1 0 7.237109 -0.232881 1.296039 48 1 0 5.251819 0.581158 -2.434703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602946 4.267238 6.291518 0.000000 5 N 5.065136 3.602270 6.180958 2.932816 0.000000 6 N 2.560107 5.329203 8.708540 3.119304 4.802183 7 N 5.923224 4.725800 6.524355 2.776120 1.349364 8 N 7.145657 4.944599 6.338832 4.780477 2.188135 9 N 9.346873 12.839090 15.775461 9.535123 11.078701 10 C 3.854539 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093498 6.361550 2.389612 3.834600 12 C 3.662752 2.956701 6.379163 2.404757 1.447742 13 C 5.009913 2.369910 4.134969 2.417233 2.905930 14 C 3.915667 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142764 7.829401 3.017731 4.299701 16 C 5.223069 1.351011 3.588678 3.734102 3.459970 17 C 6.249380 3.613731 3.609994 2.744524 3.654431 18 C 2.535797 6.250723 9.964932 4.387511 5.647993 19 C 6.529318 2.332935 2.342915 4.864033 4.499287 20 C 7.394558 4.108449 2.353276 4.133118 4.651435 21 C 5.946689 3.789751 6.065016 4.199608 1.341273 22 C 1.711199 6.000745 10.140758 5.128624 5.859891 23 C 7.488703 3.588610 1.338692 4.990521 4.983255 24 C 3.976587 7.628531 11.122764 5.182878 6.602942 25 C 7.064417 5.350645 6.575787 4.015614 2.087524 26 C 4.701110 8.714805 12.425155 6.547420 7.725020 27 C 4.970871 8.057698 11.064644 4.905030 6.688879 28 C 6.075239 9.989733 13.528782 7.469771 8.744373 29 C 6.288262 9.420012 12.285308 6.074891 7.840447 30 C 6.762083 10.311621 13.470144 7.270915 8.800248 31 C 8.186767 11.701680 14.729322 8.496108 10.037714 32 H 2.769125 2.337697 6.065941 3.302334 4.099992 33 H 3.271433 3.889748 7.435384 2.588336 2.072547 34 H 3.395922 2.303305 6.348267 3.352708 2.058610 35 H 4.378582 4.951422 6.934968 2.524530 5.185747 36 H 4.785610 3.907383 5.443359 3.099041 5.164638 37 H 3.825318 4.602796 7.062302 3.843016 5.932344 38 H 5.198595 4.597106 6.384812 0.976462 2.440517 39 H 6.457113 4.490757 4.496051 2.322139 3.853682 40 H 6.932520 2.570382 2.607622 5.836780 5.200679 41 H 8.350050 5.192312 2.596309 4.753917 5.448798 42 H 5.850964 3.412636 6.090039 4.873471 2.130943 43 H 2.446806 6.810666 11.100099 6.172381 6.682415 44 H 7.999566 6.352470 7.067395 4.610143 3.128700 45 H 4.432396 8.685978 12.661081 7.041705 7.965018 46 H 4.899612 7.440517 10.142820 3.980866 6.039862 47 H 6.775534 10.845991 14.521417 8.507384 9.647204 48 H 7.111894 9.900039 12.406615 6.233221 8.151686 6 7 8 9 10 6 N 0.000000 7 N 5.084524 0.000000 8 N 6.954677 2.253118 0.000000 9 N 7.606857 10.686856 12.684613 0.000000 10 C 3.225052 2.970198 4.486079 10.372414 0.000000 11 C 2.493217 4.448519 5.927833 10.042245 1.560042 12 C 3.574509 2.424895 3.605097 10.418762 1.545763 13 C 4.665276 3.410807 4.381628 11.814043 1.533404 14 C 3.019220 5.375894 7.007233 10.087724 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516064 4.292827 4.648313 12.914426 2.574927 17 C 5.491366 3.696591 4.702675 12.206124 2.546351 18 C 1.376179 5.981983 7.749343 6.861573 4.432247 19 C 6.845844 5.213178 5.191355 14.210654 3.864399 20 C 6.826391 4.720846 5.237953 13.559330 3.841438 21 C 6.047919 2.196903 1.322916 12.271531 3.592769 22 C 2.313635 6.461945 7.933924 7.770540 4.805815 23 C 7.388282 5.367058 5.445419 14.481191 4.329587 24 C 2.452006 6.698620 8.599606 5.392199 5.541393 25 C 6.393939 1.322885 1.352374 11.729637 4.116152 26 C 3.740935 7.871574 9.663094 4.830548 6.827412 27 C 2.827271 6.512020 8.592604 4.832112 5.603647 28 C 4.874853 8.731718 10.591256 3.508916 7.926343 29 C 4.211896 7.523719 9.620656 3.510231 6.895716 30 C 5.068025 8.580343 10.576083 2.591131 7.960859 31 C 6.462643 9.712776 11.714688 1.162478 9.278439 32 H 3.327775 4.960951 6.080586 10.932832 2.142673 33 H 2.957539 2.728605 4.163991 9.442391 2.158854 34 H 4.052708 3.300425 3.916869 11.098589 2.193349 35 H 2.786641 5.283345 7.156318 9.301359 2.825792 36 H 4.056744 5.498589 6.956645 11.050942 2.763864 37 H 3.253717 6.380987 7.967309 10.130959 3.498647 38 H 3.779319 1.924603 4.053499 9.705164 1.932046 39 H 5.262975 3.549457 4.946766 11.503300 2.706995 40 H 7.578358 6.047564 5.742861 15.050591 4.727330 41 H 7.568412 5.299456 5.827930 13.969151 4.711576 42 H 6.398542 3.226009 2.151714 12.878705 4.001149 43 H 3.357428 7.319000 8.674752 7.741896 5.824654 44 H 7.098089 2.102356 2.148974 11.892344 4.950477 45 H 4.104286 8.276814 9.910787 5.632042 7.117892 46 H 2.445605 5.776133 7.936663 5.652445 4.823392 47 H 5.841745 9.677712 11.461564 3.490394 8.904958 48 H 4.841540 7.667969 9.824940 3.492912 7.224417 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069020 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485580 17 C 3.566687 3.637828 1.396221 3.624632 4.913290 18 C 3.671562 4.440628 5.902386 4.274314 2.218422 19 C 4.436256 4.400037 2.450182 4.840660 5.823007 20 C 4.740657 4.802540 2.440860 4.679552 6.165781 21 C 4.893963 2.531337 3.604560 6.108629 5.428067 22 C 3.911239 4.570736 6.186444 4.755029 2.436640 23 C 5.068377 5.084472 2.796288 5.178000 6.524049 24 C 4.936318 5.562516 7.038342 5.324938 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165917 6.696808 8.332072 6.600569 4.727168 27 C 5.215387 5.817282 7.052350 5.366731 4.118162 28 C 7.356755 7.825360 9.435243 7.674177 5.974063 29 C 6.577238 7.084529 8.321778 6.637818 5.503193 30 C 7.538502 7.999612 9.435868 7.695181 6.303438 31 C 8.912709 9.321976 10.734808 9.000611 7.713839 32 H 1.094529 2.815321 2.630517 2.150944 2.107914 33 H 2.798942 1.093116 3.463061 4.145815 2.576954 34 H 2.761207 1.090013 2.831089 4.230371 3.117173 35 H 2.163891 4.179223 3.540489 1.090952 2.740791 36 H 2.170751 4.235655 2.695546 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777449 3.744232 39 H 3.755432 3.871270 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618054 6.463665 41 H 5.624589 5.710975 3.426277 5.385976 7.023882 42 H 5.083038 2.871314 3.912424 6.384230 5.611320 43 H 4.945782 5.447434 7.187878 5.796371 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352776 6.869940 8.599338 6.909121 4.857629 46 H 4.561161 5.220615 6.206743 4.603902 3.709167 47 H 8.296818 8.726546 10.419208 8.650246 6.871339 48 H 7.040625 7.519427 8.571989 6.966017 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636841 6.811439 0.000000 19 C 1.384533 2.782557 7.995431 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733839 4.287323 6.818547 4.491412 4.968067 22 C 6.653074 7.288285 1.372840 8.005443 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910822 7.791061 1.469612 9.261220 9.159368 25 C 4.869840 4.320252 7.246776 5.536079 5.045449 26 C 9.122218 9.148236 2.509674 10.487173 10.513423 27 C 8.110664 7.571627 2.480084 9.410867 8.942293 28 C 10.317356 10.141867 3.778320 11.674595 11.519788 29 C 9.431106 8.739464 3.759510 10.714070 10.099501 30 C 10.461360 9.964252 4.270471 11.783232 11.337539 31 C 11.806508 11.181532 5.699103 13.113775 12.544881 32 H 2.737058 3.849677 4.306280 3.965773 4.815738 33 H 4.135069 4.487944 3.618202 5.466190 5.743630 34 H 2.891709 4.126895 4.774091 4.169124 5.121120 35 H 4.555599 3.838184 4.085091 5.574603 4.989616 36 H 3.359762 2.996233 5.340806 4.140531 3.838754 37 H 4.536609 4.625544 4.294857 5.497353 5.570179 38 H 4.016868 2.900672 4.922068 5.071813 4.220005 39 H 3.351164 1.084190 6.602254 3.866676 2.148880 40 H 2.152527 3.865917 8.647428 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662442 4.779938 7.091282 4.347816 5.340067 43 H 7.571431 8.327539 2.219110 8.913143 9.580145 44 H 5.756534 4.869182 7.952476 6.317574 5.499390 45 H 9.245043 9.539779 2.743337 10.612902 10.879461 46 H 7.347880 6.611960 2.666417 8.602751 7.970707 47 H 11.248744 11.171921 4.654449 12.614969 12.548749 48 H 9.771350 8.822324 4.627364 10.999190 10.148686 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035093 8.843289 0.000000 24 C 7.812754 2.537657 9.795543 0.000000 25 C 2.088218 7.656706 5.589193 7.941019 0.000000 26 C 8.862144 3.026625 11.096590 1.402549 9.064181 27 C 7.970293 3.773519 9.753606 1.402124 7.743897 28 C 9.899372 4.409307 12.200117 2.423995 9.888180 29 C 9.106708 4.955322 10.987208 2.424555 8.688672 30 C 10.014738 5.216018 12.155838 2.801070 9.721354 31 C 11.241204 6.621024 13.425786 4.229722 10.797918 32 H 4.930323 4.212155 4.836417 5.685529 6.023369 33 H 3.204260 3.815490 6.126465 4.642701 3.869749 34 H 2.645209 4.589946 5.111004 6.037941 4.133857 35 H 6.389536 4.861613 5.729203 4.885451 6.511143 36 H 6.128657 5.779461 4.317196 6.388261 6.558667 37 H 6.990749 4.636527 5.931936 5.351996 7.578436 38 H 3.677780 5.656126 5.121142 5.612110 3.142317 39 H 4.678425 7.270158 3.372959 7.412485 4.269604 40 H 4.999982 8.506779 2.161903 9.977068 6.282068 41 H 5.756039 9.426840 2.144176 9.832055 5.514574 42 H 1.081217 6.932737 5.129905 8.201148 3.147973 43 H 7.601870 1.080651 9.814571 2.947166 8.461391 44 H 3.133819 8.477062 6.176574 8.506102 1.081398 45 H 9.018538 2.730276 11.340665 2.164136 9.447407 46 H 7.359861 4.036577 8.847561 2.145799 7.026717 47 H 10.755751 5.070227 13.190914 3.407444 10.804860 48 H 9.430256 5.897188 11.140187 3.408207 8.785337 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805282 6.136962 8.072390 7.515523 8.387991 33 H 5.722983 4.951063 6.823974 6.188734 7.029363 34 H 7.064718 6.497836 8.284431 7.805292 8.616575 35 H 6.221868 4.672629 7.160946 5.858484 7.009825 36 H 7.681658 6.353237 8.739103 7.592258 8.704856 37 H 6.510065 5.542044 7.606023 6.792080 7.733684 38 H 6.935824 5.266517 7.790151 6.342465 7.536074 39 H 8.799227 7.013732 9.684897 8.089082 9.373516 40 H 11.144195 10.235133 12.380568 11.565762 12.578997 41 H 11.211398 9.484441 12.144829 10.563672 11.854746 42 H 9.182169 8.519851 10.299943 9.712328 10.546036 43 H 2.919661 4.319351 4.254877 5.319406 5.297120 44 H 9.628438 8.158948 10.340784 8.982302 10.048132 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346600 3.260660 0.000000 34 H 9.978191 2.602800 1.779958 0.000000 35 H 8.251225 3.058822 4.252123 4.736964 0.000000 36 H 9.983268 2.498962 4.712839 4.525491 1.776459 37 H 9.042103 2.476303 4.854056 4.871679 1.774444 38 H 8.703404 4.031756 2.589330 3.459931 3.477960 39 H 10.522058 4.307738 4.524258 4.585401 3.528855 40 H 13.936288 4.492664 6.144199 4.648947 6.446958 41 H 12.999044 5.794680 6.597297 6.122058 5.549811 42 H 11.818866 4.889794 3.589307 2.545016 6.822218 43 H 6.631457 5.145560 4.654388 5.370165 5.918757 44 H 11.027787 6.955233 4.763433 5.186012 7.107034 45 H 4.580329 6.837423 5.915352 7.075622 6.690425 46 H 4.597039 5.568306 4.474467 5.998718 3.809640 47 H 2.673509 8.950712 7.707115 9.120078 8.182339 48 H 2.674384 8.044782 6.687226 8.335689 6.072860 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978524 4.812848 0.000000 39 H 3.147072 4.691989 2.415593 0.000000 40 H 4.946911 6.145434 6.049638 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298466 42 H 6.392507 7.163944 4.507648 5.346096 4.635653 43 H 6.816075 5.598827 6.649533 8.330691 9.346444 44 H 7.242019 8.324910 3.666386 4.653236 7.098190 45 H 7.995474 6.727395 7.455558 9.302907 11.180912 46 H 5.518101 4.924055 4.365818 5.997862 9.479430 47 H 9.726749 8.522584 8.816972 10.741550 13.283001 48 H 7.835542 7.201505 6.436724 8.065949 11.908751 41 42 43 44 45 41 H 0.000000 42 H 6.217501 0.000000 43 H 10.472023 7.596055 0.000000 44 H 5.778457 4.165007 9.283872 0.000000 45 H 11.649222 9.215873 2.257399 10.094244 0.000000 46 H 8.466189 7.973276 4.789502 7.416751 4.295727 47 H 13.195571 11.109041 4.704657 11.264504 2.453954 48 H 10.508277 10.125153 6.341310 8.960230 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468332893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000435 -0.000002504 -0.000001849 2 9 0.000000530 -0.000001888 -0.000000085 3 9 0.000000147 0.000001162 0.000000475 4 8 -0.000000158 0.000001085 0.000000456 5 7 0.000000020 -0.000000746 0.000001966 6 7 0.000000114 -0.000000112 -0.000001336 7 7 0.000000211 0.000000594 0.000002898 8 7 -0.000000119 -0.000000614 0.000004731 9 7 -0.000000176 0.000002031 -0.000000644 10 6 0.000000266 0.000000136 0.000000042 11 6 0.000000087 -0.000000345 -0.000001099 12 6 0.000000222 -0.000001098 0.000001285 13 6 0.000000148 0.000000444 -0.000000005 14 6 -0.000000012 0.000000749 -0.000002331 15 6 0.000000152 -0.000000890 -0.000001222 16 6 -0.000000330 -0.000000755 -0.000000020 17 6 -0.000000579 0.000001551 0.000000257 18 6 0.000000006 -0.000000997 -0.000001567 19 6 0.000000177 -0.000000381 0.000000080 20 6 -0.000000433 0.000001799 0.000000811 21 6 -0.000000128 -0.000001335 0.000003624 22 6 0.000000618 -0.000002263 -0.000001427 23 6 -0.000000412 0.000000928 -0.000000210 24 6 0.000000280 -0.000000273 -0.000001173 25 6 -0.000000173 -0.000000520 0.000004266 26 6 0.000000274 -0.000001142 -0.000001336 27 6 -0.000000204 0.000001009 -0.000000953 28 6 0.000000240 -0.000000525 -0.000001085 29 6 -0.000000365 0.000001586 -0.000000695 30 6 -0.000000038 0.000000905 -0.000000985 31 6 -0.000000527 0.000001323 -0.000000636 32 1 0.000000208 -0.000001005 -0.000001614 33 1 0.000000118 -0.000001206 0.000001180 34 1 0.000000301 -0.000002027 0.000000829 35 1 -0.000000242 0.000001653 -0.000001931 36 1 -0.000000130 0.000001291 -0.000002179 37 1 -0.000000044 0.000000618 -0.000003209 38 1 -0.000000352 0.000001309 0.000001469 39 1 -0.000000447 0.000002316 0.000000773 40 1 0.000000182 -0.000001180 -0.000000230 41 1 -0.000000565 0.000002825 0.000000804 42 1 0.000000318 -0.000002400 0.000002961 43 1 0.000000690 -0.000003057 -0.000001784 44 1 -0.000000335 0.000000937 0.000004981 45 1 0.000000460 -0.000002061 -0.000001874 46 1 -0.000000232 0.000001499 -0.000000552 47 1 0.000000275 -0.000001016 -0.000001521 48 1 -0.000000478 0.000002588 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000092 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= 1.68D-11 DEPred=-1.71D-11 R=-9.86D-01 Trust test=-9.86D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.14450124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35776 0.64224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.391940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706908 2.571203 2 9 0 -3.564564 -1.105314 1.741171 3 9 0 -7.000138 -1.093523 -1.430079 4 8 0 -0.861771 0.275487 -1.258433 5 7 0 -2.122304 2.034146 0.721363 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818830 2.733226 -0.392178 8 7 0 -3.501158 3.733172 0.724257 9 7 0 8.640342 0.951411 -1.672328 10 6 0 -1.551567 -0.214000 -0.138221 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423457 0.801867 1.019789 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802939 -2.518186 -0.931501 15 6 0 0.476647 -1.387761 0.874396 16 6 0 -3.962203 -0.885175 0.468908 17 6 0 -3.505775 -0.253413 -1.770220 18 6 0 2.647600 -0.971232 1.061108 19 6 0 -5.297947 -1.106803 0.179772 20 6 0 -4.837869 -0.462828 -2.111784 21 6 0 -3.127355 2.640802 1.370094 22 6 0 2.399823 -1.308854 2.368513 23 6 0 -5.713307 -0.886415 -1.124682 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675513 3.740231 -0.346806 26 6 0 5.121648 -0.596141 1.253089 27 6 0 4.007548 -0.140627 -0.839275 28 6 0 6.330159 -0.206260 0.701559 29 6 0 5.211349 0.250897 -1.402124 30 6 0 6.381971 0.221137 -0.632894 31 6 0 7.627027 0.623690 -1.206337 32 1 0 -1.531040 -2.011384 1.027984 33 1 0 -0.364667 1.030351 1.166965 34 1 0 -1.837364 0.404578 1.946596 35 1 0 -0.144504 -2.104957 -1.696930 36 1 0 -1.792993 -2.678368 -1.366037 37 1 0 -0.405635 -3.485383 -0.613008 38 1 0 -1.054408 1.230728 -1.320756 39 1 0 -2.797411 0.069855 -2.524665 40 1 0 -5.986398 -1.439288 0.947412 41 1 0 -5.196565 -0.303451 -3.122336 42 1 0 -3.541983 2.262165 2.294079 43 1 0 3.082638 -1.341128 3.205488 44 1 0 -2.695533 4.502743 -1.113356 45 1 0 5.102665 -0.931995 2.284631 46 1 0 3.095837 -0.119933 -1.425688 47 1 0 7.237116 -0.232952 1.296019 48 1 0 5.251791 0.581274 -2.434663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065153 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119299 4.802166 7 N 5.923242 4.725796 6.524354 2.776119 1.349364 8 N 7.145672 4.944601 6.338849 4.780482 2.188135 9 N 9.346871 12.839074 15.775457 9.535110 11.078656 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662767 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369910 4.134969 2.417234 2.905932 14 C 3.915658 4.094625 6.378363 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387512 5.647982 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651440 21 C 5.946703 3.789754 6.065031 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128633 5.859896 23 C 7.488703 3.588611 1.338692 4.990522 4.983258 24 C 3.976586 7.628521 11.122762 5.182874 6.602920 25 C 7.064434 5.350642 6.575792 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547426 7.725023 27 C 4.970870 8.057679 11.064637 4.905008 6.688819 28 C 6.075239 9.989726 13.528782 7.469773 8.744366 29 C 6.288261 9.419992 12.285302 6.074869 7.840384 30 C 6.762082 10.311606 13.470140 7.270905 8.800211 31 C 8.186766 11.701664 14.729318 8.496096 10.037672 32 H 2.769124 2.337694 6.065935 3.302333 4.099991 33 H 3.271452 3.889745 7.435385 2.588337 2.072547 34 H 3.395935 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951427 6.934978 2.524533 5.185750 36 H 4.785604 3.907390 5.443362 3.099035 5.164637 37 H 3.825303 4.602794 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932518 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448804 42 H 5.850974 3.412643 6.090060 4.873476 2.130943 43 H 2.446807 6.810663 11.100098 6.172390 6.682423 44 H 7.999584 6.352467 7.067399 4.610143 3.128699 45 H 4.432395 8.685980 12.661082 7.041720 7.965047 46 H 4.899611 7.440491 10.142811 3.980828 6.039775 47 H 6.775534 10.845988 14.521418 8.507391 9.647212 48 H 7.111893 9.900014 12.406607 6.233190 8.151601 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954659 2.253119 0.000000 9 N 7.606857 10.686811 12.684551 0.000000 10 C 3.225045 2.970196 4.486083 10.372399 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574493 2.424895 3.605097 10.418729 1.545763 13 C 4.665272 3.410805 4.381637 11.814032 1.533405 14 C 3.019226 5.375893 7.007239 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648321 12.914414 2.574927 17 C 5.491364 3.696592 4.702690 12.206118 2.546351 18 C 1.376179 5.981976 7.749329 6.861573 4.432244 19 C 6.845840 5.213176 5.191365 14.210645 3.864400 20 C 6.826390 4.720847 5.237970 13.559327 3.841438 21 C 6.047901 2.196903 1.322915 12.271474 3.592774 22 C 2.313636 6.461955 7.933926 7.770539 4.805819 23 C 7.388279 5.367058 5.445435 14.481186 4.329588 24 C 2.452006 6.698602 8.599579 5.392199 5.541386 25 C 6.393924 1.322885 1.352374 11.729582 4.116152 26 C 3.740934 7.871584 9.663095 4.830547 6.827413 27 C 2.827273 6.511958 8.592532 4.832112 5.603625 28 C 4.874852 8.731716 10.591243 3.508915 7.926341 29 C 4.211897 7.523653 9.620577 3.510231 6.895694 30 C 5.068025 8.580307 10.576034 2.591131 7.960846 31 C 6.462643 9.712734 11.714630 1.162478 9.278425 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957518 2.728608 4.163989 9.442352 2.158854 34 H 4.052692 3.300425 3.916868 11.098556 2.193349 35 H 2.786644 5.283347 7.156327 9.301371 2.825795 36 H 4.056748 5.498583 6.956651 11.050954 2.763861 37 H 3.253732 6.380986 7.967313 10.130992 3.498647 38 H 3.779313 1.924603 4.053503 9.705142 1.932045 39 H 5.262974 3.549460 4.946781 11.503296 2.706995 40 H 7.578353 6.047561 5.742870 15.050581 4.727331 41 H 7.568412 5.299458 5.827950 13.969151 4.711577 42 H 6.398522 3.226009 2.151714 12.878646 4.001154 43 H 3.357428 7.319013 8.674756 7.741892 5.824660 44 H 7.098075 2.102355 2.148974 11.892286 4.950476 45 H 4.104282 8.276850 9.910818 5.632042 7.117902 46 H 2.445609 5.776038 7.936562 5.652445 4.823358 47 H 5.841744 9.677726 11.461569 3.490393 8.904962 48 H 4.841543 7.667876 9.824833 3.492912 7.224388 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936318 5.562498 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696810 8.332074 6.600563 4.727167 27 C 5.215389 5.817235 7.052335 5.366756 4.118163 28 C 7.356754 7.825353 9.435242 7.674176 5.974062 29 C 6.577240 7.084481 8.321762 6.637843 5.503194 30 C 7.538502 7.999583 9.435859 7.695193 6.303438 31 C 8.912710 9.321944 10.734798 9.000625 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147263 5.084136 3.426236 5.618058 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912436 6.384237 5.611314 43 H 4.945783 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869962 8.599345 6.909101 4.857626 46 H 4.561165 5.220546 6.206720 4.603944 3.709169 47 H 8.296816 8.726550 10.419210 8.650238 6.871338 48 H 7.040629 7.519364 8.571968 6.966054 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811439 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818532 4.491423 4.968083 22 C 6.653073 7.288288 1.372840 8.005441 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910816 7.791060 1.469612 9.261215 9.159367 25 C 4.869840 4.320259 7.246767 5.536081 5.045457 26 C 9.122217 9.148240 2.509674 10.487171 10.513426 27 C 8.110649 7.571617 2.480084 9.410855 8.942286 28 C 10.317353 10.141869 3.778320 11.674592 11.519790 29 C 9.431091 8.739454 3.759510 10.714058 10.099494 30 C 10.461350 9.964247 4.270470 11.783223 11.337536 31 C 11.806497 11.181527 5.699103 13.113766 12.544878 32 H 2.737054 3.849673 4.306280 3.965768 4.815733 33 H 4.135068 4.487946 3.618189 5.466190 5.743632 34 H 2.891707 4.126895 4.774080 4.169122 5.121120 35 H 4.555607 3.838193 4.085088 5.574612 4.989626 36 H 3.359768 2.996230 5.340806 4.140537 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779955 7.091263 4.347833 5.340087 43 H 7.571430 8.327543 2.219110 8.913141 9.580147 44 H 5.756533 4.869187 7.952469 6.317574 5.499396 45 H 9.245046 9.539786 2.743336 10.612904 10.879467 46 H 7.347859 6.611944 2.666417 8.602734 7.970696 47 H 11.248745 11.171926 4.654449 12.614968 12.548753 48 H 9.771330 8.822309 4.627364 10.999175 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035108 8.843288 0.000000 24 C 7.812727 2.537657 9.795540 0.000000 25 C 2.088218 7.656713 5.589198 7.940997 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064188 27 C 7.970226 3.773518 9.753598 1.402124 7.743828 28 C 9.899358 4.409307 12.200116 2.423994 9.888174 29 C 9.106636 4.955321 10.987199 2.424555 8.688597 30 C 10.014691 5.216016 12.155833 2.801069 9.721311 31 C 11.241151 6.621022 13.425781 4.229721 10.797867 32 H 4.930325 4.212155 4.836412 5.685530 6.023367 33 H 3.204257 3.815495 6.126466 4.642678 3.869750 34 H 2.645209 4.589947 5.111003 6.037923 4.133856 35 H 6.389544 4.861605 5.729213 4.885453 6.511149 36 H 6.128663 5.779459 4.317199 6.388265 6.558665 37 H 6.990752 4.636523 5.931933 5.352013 7.578437 38 H 3.677785 5.656138 5.121141 5.612104 3.142318 39 H 4.678438 7.270163 3.372959 7.412485 4.269612 40 H 4.999992 8.506776 2.161903 9.977062 6.282069 41 H 5.756056 9.426843 2.144175 9.832056 5.514584 42 H 1.081217 6.932733 5.129925 8.201118 3.147972 43 H 7.601872 1.080651 9.814570 2.947165 8.461401 44 H 3.133818 8.477071 6.176577 8.506081 1.081398 45 H 9.018564 2.730277 11.340668 2.164135 9.447445 46 H 7.359768 4.036574 8.847549 2.145799 7.026616 47 H 10.755753 5.070228 13.190916 3.407444 10.804872 48 H 9.430160 5.897186 11.140176 3.408207 8.785231 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722985 4.951005 6.823966 6.188677 7.029328 34 H 7.064718 6.497793 8.284423 7.805247 8.616547 35 H 6.221856 4.672654 7.160940 5.858508 7.009833 36 H 7.681651 6.353258 8.739100 7.592279 8.704865 37 H 6.510062 5.542091 7.606028 6.792128 7.733711 38 H 6.935835 5.266482 7.790155 6.342428 7.536057 39 H 8.799232 7.013723 9.684901 8.089073 9.373513 40 H 11.144192 10.235122 12.380564 11.565750 12.578988 41 H 11.211402 9.484438 12.144833 10.563668 11.854746 42 H 9.182161 8.519785 10.299924 9.712257 10.545987 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628448 8.158878 10.340781 8.982225 10.048088 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346563 3.260659 0.000000 34 H 9.978160 2.602798 1.779958 0.000000 35 H 8.251235 3.058822 4.252120 4.736963 0.000000 36 H 9.983279 2.498965 4.712835 4.525490 1.776459 37 H 9.042133 2.476301 4.854054 4.871675 1.774444 38 H 8.703384 4.031756 2.589334 3.459933 3.477963 39 H 10.522054 4.307734 4.524260 4.585401 3.528862 40 H 13.936278 4.492660 6.144199 4.648946 6.446967 41 H 12.999044 5.794675 6.597300 6.122059 5.549822 42 H 11.818811 4.889797 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654396 5.370169 5.918749 44 H 11.027735 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837419 5.915378 7.075641 6.690400 46 H 4.597039 5.568311 4.474382 5.998657 3.809685 47 H 2.673509 8.950711 7.707120 9.120081 8.182326 48 H 2.674384 8.044787 6.687152 8.335632 6.072897 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346111 4.635669 43 H 6.816072 5.598821 6.649548 8.330697 9.346441 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995455 6.727368 7.455584 9.302916 11.180913 46 H 5.518135 4.924126 4.365757 5.997845 9.479415 47 H 9.726740 8.522578 8.816985 10.741557 13.283000 48 H 7.835573 7.201569 6.436669 8.065934 11.908736 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472026 7.596051 0.000000 44 H 5.778465 4.165007 9.283884 0.000000 45 H 11.649227 9.215894 2.257405 10.094285 0.000000 46 H 8.466181 7.973188 4.789497 7.416647 4.295727 47 H 13.195576 11.109037 4.704659 11.264520 2.453955 48 H 10.508271 10.125061 6.341306 8.960119 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472250922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000531 -0.000002512 -0.000001746 2 9 0.000000375 -0.000001867 -0.000000292 3 9 -0.000000214 0.000001117 0.000000326 4 8 -0.000000239 0.000001154 0.000000511 5 7 -0.000000022 -0.000000772 0.000002542 6 7 0.000000071 -0.000000184 -0.000001221 7 7 -0.000000142 0.000000281 0.000003081 8 7 -0.000000049 -0.000000906 0.000004462 9 7 -0.000000350 0.000001940 -0.000000594 10 6 -0.000000022 0.000000045 0.000000203 11 6 0.000000101 -0.000000297 -0.000001298 12 6 0.000000185 -0.000001079 0.000001138 13 6 -0.000000067 0.000000335 0.000000168 14 6 -0.000000066 0.000000861 -0.000002247 15 6 0.000000235 -0.000000868 -0.000001340 16 6 0.000000076 -0.000000628 -0.000000099 17 6 -0.000000296 0.000001583 0.000000527 18 6 0.000000207 -0.000000974 -0.000001405 19 6 0.000000081 -0.000000396 -0.000000016 20 6 -0.000000407 0.000001859 0.000000540 21 6 0.000000193 -0.000001514 0.000003247 22 6 0.000000494 -0.000002246 -0.000001590 23 6 -0.000000171 0.000000859 0.000000308 24 6 0.000000146 -0.000000346 -0.000001194 25 6 -0.000000180 0.000000243 0.000004220 26 6 0.000000272 -0.000001047 -0.000001448 27 6 -0.000000155 0.000000958 -0.000000824 28 6 0.000000139 -0.000000447 -0.000001327 29 6 -0.000000208 0.000001548 -0.000000624 30 6 -0.000000101 0.000000857 -0.000000913 31 6 -0.000000325 0.000001432 -0.000000693 32 1 0.000000280 -0.000001083 -0.000001597 33 1 0.000000169 -0.000001176 0.000001169 34 1 0.000000357 -0.000001991 0.000000806 35 1 -0.000000246 0.000001631 -0.000001938 36 1 -0.000000146 0.000001253 -0.000002199 37 1 0.000000014 0.000000566 -0.000003252 38 1 -0.000000294 0.000001251 0.000001493 39 1 -0.000000472 0.000002350 0.000000675 40 1 0.000000236 -0.000001176 -0.000000215 41 1 -0.000000575 0.000002845 0.000000748 42 1 0.000000351 -0.000002382 0.000002926 43 1 0.000000659 -0.000003040 -0.000001799 44 1 -0.000000379 0.000000986 0.000004982 45 1 0.000000458 -0.000002057 -0.000001775 46 1 -0.000000266 0.000001487 -0.000000613 47 1 0.000000244 -0.000001008 -0.000001490 48 1 -0.000000483 0.000002554 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 Search for a local minimum. Step number 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= -3.96D-11 DEPred=-3.39D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.07911883D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77674 0.22326 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 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.142812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706906 2.571203 2 9 0 -3.564565 -1.105318 1.741169 3 9 0 -7.000136 -1.093522 -1.430084 4 8 0 -0.861770 0.275491 -1.258430 5 7 0 -2.122306 2.034145 0.721368 6 7 0 1.547174 -1.025369 0.236486 7 7 0 -1.818832 2.733228 -0.392171 8 7 0 -3.501163 3.733169 0.724262 9 7 0 8.640344 0.951402 -1.672332 10 6 0 -1.551567 -0.213999 -0.138219 11 6 0 -0.886395 -1.566803 0.263277 12 6 0 -1.423459 0.801866 1.019792 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802938 -2.518183 -0.931503 15 6 0 0.476648 -1.387759 0.874396 16 6 0 -3.962203 -0.885176 0.468906 17 6 0 -3.505773 -0.253410 -1.770220 18 6 0 2.647601 -0.971230 1.061107 19 6 0 -5.297947 -1.106805 0.179768 20 6 0 -4.837867 -0.462824 -2.111786 21 6 0 -3.127360 2.640799 1.370098 22 6 0 2.399823 -1.308852 2.368513 23 6 0 -5.713306 -0.886414 -1.124686 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675516 3.740232 -0.346800 26 6 0 5.121647 -0.596129 1.253092 27 6 0 4.007551 -0.140641 -0.839280 28 6 0 6.330158 -0.206250 0.701561 29 6 0 5.211352 0.250881 -1.402130 30 6 0 6.381973 0.221133 -0.632897 31 6 0 7.627029 0.623683 -1.206340 32 1 0 -1.531039 -2.011384 1.027983 33 1 0 -0.364669 1.030351 1.166970 34 1 0 -1.837366 0.404576 1.946598 35 1 0 -0.144503 -2.104953 -1.696931 36 1 0 -1.792992 -2.678366 -1.366039 37 1 0 -0.405633 -3.485381 -0.613011 38 1 0 -1.054407 1.230732 -1.320752 39 1 0 -2.797410 0.069860 -2.524664 40 1 0 -5.986398 -1.439292 0.947408 41 1 0 -5.196562 -0.303446 -3.122337 42 1 0 -3.541989 2.262159 2.294082 43 1 0 3.082639 -1.341125 3.205488 44 1 0 -2.695537 4.502745 -1.113347 45 1 0 5.102662 -0.931971 2.284638 46 1 0 3.095842 -0.119955 -1.425696 47 1 0 7.237113 -0.232932 1.296024 48 1 0 5.251796 0.581248 -2.434673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065150 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802169 7 N 5.923239 4.725797 6.524354 2.776120 1.349364 8 N 7.145670 4.944600 6.338846 4.780481 2.188135 9 N 9.346872 12.839076 15.775457 9.535111 11.078663 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662765 2.956699 6.379163 2.404758 1.447742 13 C 5.009917 2.369910 4.134969 2.417234 2.905932 14 C 3.915659 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964929 4.387511 5.647984 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946701 3.789753 6.065028 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628523 11.122762 5.182874 6.602923 25 C 7.064431 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547423 7.725020 27 C 4.970870 8.057683 11.064638 4.905012 6.688831 28 C 6.075239 9.989727 13.528781 7.469771 8.744365 29 C 6.288261 9.419996 12.285302 6.074872 7.840397 30 C 6.762082 10.311609 13.470140 7.270905 8.800217 31 C 8.186766 11.701667 14.729318 8.496097 10.037679 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303301 6.348266 3.352709 2.058610 35 H 4.378572 4.951426 6.934977 2.524533 5.185750 36 H 4.785605 3.907389 5.443361 3.099036 5.164637 37 H 3.825305 4.602794 7.062299 3.843017 5.932344 38 H 5.198609 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448803 42 H 5.850973 3.412641 6.090056 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172388 6.682422 44 H 7.999581 6.352467 7.067398 4.610144 3.128699 45 H 4.432395 8.685979 12.661082 7.041715 7.965038 46 H 4.899611 7.440497 10.142812 3.980836 6.039794 47 H 6.775534 10.845988 14.521417 8.507388 9.647207 48 H 7.111893 9.900019 12.406607 6.233196 8.151619 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954662 2.253119 0.000000 9 N 7.606857 10.686818 12.684561 0.000000 10 C 3.225046 2.970196 4.486082 10.372401 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574496 2.424895 3.605097 10.418734 1.545763 13 C 4.665272 3.410805 4.381635 11.814033 1.533405 14 C 3.019225 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648319 12.914415 2.574927 17 C 5.491363 3.696592 4.702688 12.206118 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213176 5.191363 14.210646 3.864400 20 C 6.826389 4.720847 5.237967 13.559326 3.841438 21 C 6.047904 2.196903 1.322915 12.271484 3.592773 22 C 2.313636 6.461953 7.933925 7.770539 4.805818 23 C 7.388279 5.367058 5.445432 14.481186 4.329588 24 C 2.452006 6.698604 8.599583 5.392199 5.541387 25 C 6.393926 1.322885 1.352374 11.729591 4.116152 26 C 3.740934 7.871579 9.663092 4.830547 6.827412 27 C 2.827273 6.511971 8.592546 4.832112 5.603629 28 C 4.874852 8.731713 10.591243 3.508915 7.926341 29 C 4.211897 7.523666 9.620592 3.510231 6.895698 30 C 5.068025 8.580313 10.576042 2.591131 7.960848 31 C 6.462643 9.712740 11.714639 1.162478 9.278427 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957521 2.728607 4.163989 9.442359 2.158854 34 H 4.052695 3.300425 3.916868 11.098562 2.193349 35 H 2.786643 5.283348 7.156326 9.301368 2.825795 36 H 4.056747 5.498584 6.956650 11.050952 2.763861 37 H 3.253730 6.380987 7.967312 10.130988 3.498647 38 H 3.779314 1.924604 4.053503 9.705145 1.932045 39 H 5.262973 3.549460 4.946779 11.503295 2.706995 40 H 7.578354 6.047561 5.742868 15.050583 4.727331 41 H 7.568412 5.299458 5.827947 13.969149 4.711577 42 H 6.398525 3.226009 2.151714 12.878656 4.001153 43 H 3.357428 7.319011 8.674756 7.741893 5.824659 44 H 7.098077 2.102355 2.148974 11.892295 4.950476 45 H 4.104283 8.276839 9.910808 5.632042 7.117899 46 H 2.445608 5.776058 7.936584 5.652445 4.823365 47 H 5.841745 9.677719 11.461564 3.490392 8.904960 48 H 4.841542 7.667895 9.824855 3.492912 7.224393 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604568 6.108633 5.428064 22 C 3.911239 4.570740 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562501 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696808 8.332073 6.600565 4.727167 27 C 5.215389 5.817245 7.052338 5.366751 4.118163 28 C 7.356755 7.825353 9.435241 7.674177 5.974062 29 C 6.577240 7.084491 8.321765 6.637838 5.503193 30 C 7.538502 7.999587 9.435860 7.695191 6.303438 31 C 8.912709 9.321949 10.734799 9.000622 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912434 6.384236 5.611315 43 H 4.945782 5.447439 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352773 6.869955 8.599343 6.909106 4.857627 46 H 4.561164 5.220560 6.206724 4.603935 3.709168 47 H 8.296817 8.726547 10.419209 8.650241 6.871338 48 H 7.040628 7.519377 8.571972 6.966046 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287335 6.818534 4.491421 4.968081 22 C 6.653074 7.288288 1.372840 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159367 25 C 4.869840 4.320257 7.246768 5.536080 5.045455 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110651 7.571619 2.480084 9.410857 8.942287 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431093 8.739455 3.759510 10.714060 10.099495 30 C 10.461351 9.964247 4.270470 11.783224 11.337536 31 C 11.806498 11.181526 5.699103 13.113767 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774082 4.169122 5.121120 35 H 4.555605 3.838192 4.085088 5.574610 4.989624 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662453 4.779952 7.091266 4.347830 5.340084 43 H 7.571431 8.327543 2.219110 8.913142 9.580147 44 H 5.756532 4.869186 7.952470 6.317574 5.499394 45 H 9.245045 9.539784 2.743337 10.612903 10.879465 46 H 7.347863 6.611946 2.666417 8.602737 7.970698 47 H 11.248744 11.171924 4.654449 12.614968 12.548752 48 H 9.771333 8.822311 4.627364 10.999177 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812731 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589197 7.941000 0.000000 26 C 8.862140 3.026625 11.096590 1.402549 9.064184 27 C 7.970239 3.773518 9.753599 1.402124 7.743842 28 C 9.899358 4.409307 12.200116 2.423994 9.888172 29 C 9.106650 4.955321 10.987200 2.424555 8.688612 30 C 10.014699 5.216017 12.155833 2.801069 9.721317 31 C 11.241160 6.621023 13.425780 4.229721 10.797875 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815494 6.126466 4.642682 3.869749 34 H 2.645209 4.589948 5.111003 6.037926 4.133856 35 H 6.389543 4.861606 5.729211 4.885452 6.511149 36 H 6.128662 5.779459 4.317198 6.388264 6.558665 37 H 6.990751 4.636524 5.931933 5.352012 7.578437 38 H 3.677784 5.656136 5.121141 5.612104 3.142318 39 H 4.678436 7.270162 3.372959 7.412484 4.269611 40 H 4.999990 8.506778 2.161903 9.977063 6.282068 41 H 5.756054 9.426842 2.144175 9.832055 5.514582 42 H 1.081217 6.932734 5.129921 8.201123 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461400 44 H 3.133818 8.477069 6.176576 8.506084 1.081399 45 H 9.018555 2.730277 11.340667 2.164136 9.447433 46 H 7.359788 4.036575 8.847551 2.145799 7.026638 47 H 10.755749 5.070228 13.190915 3.407444 10.804866 48 H 9.430180 5.897187 11.140177 3.408207 8.785253 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072390 7.515526 8.387993 33 H 5.722982 4.951017 6.823966 6.188688 7.029334 34 H 7.064717 6.497802 8.284424 7.805256 8.616552 35 H 6.221859 4.672648 7.160941 5.858502 7.009831 36 H 7.681653 6.353253 8.739101 7.592274 8.704863 37 H 6.510065 5.542083 7.606030 6.792120 7.733708 38 H 6.935831 5.266488 7.790153 6.342434 7.536059 39 H 8.799230 7.013724 9.684899 8.089074 9.373512 40 H 11.144193 10.235124 12.380565 11.565752 12.578989 41 H 11.211400 9.484438 12.144831 10.563668 11.854745 42 H 9.182161 8.519798 10.299925 9.712271 10.545995 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628443 8.158892 10.340778 8.982240 10.048095 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346569 3.260658 0.000000 34 H 9.978166 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736963 0.000000 36 H 9.983277 2.498964 4.712835 4.525490 1.776459 37 H 9.042129 2.476301 4.854055 4.871675 1.774444 38 H 8.703386 4.031756 2.589334 3.459933 3.477963 39 H 10.522053 4.307734 4.524260 4.585401 3.528862 40 H 13.936279 4.492661 6.144199 4.648946 6.446966 41 H 12.999042 5.794676 6.597299 6.122059 5.549821 42 H 11.818821 4.889795 3.589303 2.545015 6.822225 43 H 6.631454 5.145561 4.654395 5.370169 5.918749 44 H 11.027743 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837420 5.915370 7.075636 6.690405 46 H 4.597039 5.568310 4.474401 5.998670 3.809675 47 H 2.673509 8.950712 7.707116 9.120079 8.182329 48 H 2.674384 8.044786 6.687167 8.335644 6.072889 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346109 4.635666 43 H 6.816072 5.598822 6.649545 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098189 45 H 7.995460 6.727376 7.455577 9.302913 11.180913 46 H 5.518127 4.924112 4.365769 5.997848 9.479418 47 H 9.726743 8.522583 8.816981 10.741554 13.283000 48 H 7.835566 7.201557 6.436680 8.065936 11.908738 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283882 0.000000 45 H 11.649225 9.215886 2.257403 10.094273 0.000000 46 H 8.466182 7.973207 4.789499 7.416670 4.295727 47 H 13.195574 11.109035 4.704658 11.264513 2.453955 48 H 10.508271 10.125080 6.341307 8.960141 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471734515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000526 -0.000002502 -0.000001764 2 9 0.000000379 -0.000001864 -0.000000300 3 9 -0.000000204 0.000001118 0.000000332 4 8 -0.000000242 0.000001175 0.000000505 5 7 0.000000086 -0.000000827 0.000002457 6 7 0.000000082 -0.000000174 -0.000001210 7 7 -0.000000216 0.000000334 0.000003097 8 7 -0.000000026 -0.000000820 0.000004410 9 7 -0.000000307 0.000001966 -0.000000611 10 6 0.000000016 0.000000053 0.000000180 11 6 0.000000117 -0.000000303 -0.000001277 12 6 0.000000168 -0.000001088 0.000001143 13 6 -0.000000050 0.000000347 0.000000178 14 6 -0.000000072 0.000000852 -0.000002239 15 6 0.000000219 -0.000000878 -0.000001328 16 6 0.000000069 -0.000000644 -0.000000040 17 6 -0.000000350 0.000001581 0.000000467 18 6 0.000000206 -0.000000973 -0.000001381 19 6 0.000000083 -0.000000395 0.000000005 20 6 -0.000000389 0.000001856 0.000000562 21 6 0.000000154 -0.000001481 0.000003260 22 6 0.000000509 -0.000002252 -0.000001613 23 6 -0.000000180 0.000000876 0.000000234 24 6 0.000000127 -0.000000349 -0.000001208 25 6 -0.000000168 0.000000175 0.000004231 26 6 0.000000304 -0.000001058 -0.000001438 27 6 -0.000000144 0.000000977 -0.000000843 28 6 0.000000153 -0.000000444 -0.000001382 29 6 -0.000000185 0.000001561 -0.000000588 30 6 -0.000000061 0.000000870 -0.000000926 31 6 -0.000000445 0.000001384 -0.000000639 32 1 0.000000266 -0.000001080 -0.000001603 33 1 0.000000175 -0.000001173 0.000001168 34 1 0.000000344 -0.000002003 0.000000825 35 1 -0.000000238 0.000001638 -0.000001947 36 1 -0.000000155 0.000001252 -0.000002204 37 1 0.000000014 0.000000567 -0.000003251 38 1 -0.000000297 0.000001232 0.000001501 39 1 -0.000000468 0.000002342 0.000000683 40 1 0.000000232 -0.000001176 -0.000000204 41 1 -0.000000566 0.000002840 0.000000762 42 1 0.000000338 -0.000002401 0.000002974 43 1 0.000000657 -0.000003042 -0.000001803 44 1 -0.000000385 0.000000967 0.000005007 45 1 0.000000457 -0.000002080 -0.000001780 46 1 -0.000000269 0.000001504 -0.000000601 47 1 0.000000231 -0.000001029 -0.000001496 48 1 -0.000000495 0.000002571 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000022 Search for a local minimum. Step number 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= 4.68D-11 DEPred=-2.14D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.78762692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 -0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98516 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00000 0.00000 -0.82146 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00000 1.17939 D37 -2.93754 -0.00000 0.00000 0.00000 0.00000 -2.93753 D38 -0.88864 0.00000 0.00000 0.00000 0.00000 -0.88864 D39 1.16920 -0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 -0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 0.00000 0.00000 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11316 -0.00000 0.00000 0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 0.00000 0.00000 1.02341 D60 -3.11751 0.00000 0.00000 0.00000 0.00000 -3.11750 D61 1.06367 0.00000 0.00000 0.00000 0.00000 1.06367 D62 -1.02609 0.00000 0.00000 0.00000 0.00000 -1.02609 D63 1.92639 0.00000 0.00000 0.00002 0.00002 1.92641 D64 -1.24223 0.00000 0.00000 0.00002 0.00002 -1.24222 D65 -2.17899 0.00000 0.00000 0.00002 0.00002 -2.17897 D66 0.93557 0.00000 0.00000 0.00002 0.00002 0.93559 D67 -0.11185 0.00000 0.00000 0.00002 0.00002 -0.11183 D68 3.00270 0.00000 0.00000 0.00002 0.00002 3.00272 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.772767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706927 2.571203 2 9 0 -3.564561 -1.105298 1.741178 3 9 0 -7.000143 -1.093520 -1.430063 4 8 0 -0.861770 0.275469 -1.258444 5 7 0 -2.122290 2.034147 0.721345 6 7 0 1.547169 -1.025372 0.236490 7 7 0 -1.818819 2.733216 -0.392203 8 7 0 -3.501130 3.733184 0.724237 9 7 0 8.640328 0.951452 -1.672313 10 6 0 -1.551565 -0.214008 -0.138226 11 6 0 -0.886399 -1.566811 0.263282 12 6 0 -1.423448 0.801867 1.019776 13 6 0 -3.028294 -0.454903 -0.473744 14 6 0 -0.802946 -2.518202 -0.931491 15 6 0 0.476644 -1.387769 0.874399 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505778 -0.253427 -1.770220 18 6 0 2.647597 -0.971239 1.061109 19 6 0 -5.297948 -1.106793 0.179783 20 6 0 -4.837873 -0.462839 -2.111779 21 6 0 -3.127332 2.640816 1.370080 22 6 0 2.399823 -1.308871 2.368513 23 6 0 -5.713311 -0.886414 -1.124672 24 6 0 3.942188 -0.567591 0.494663 25 6 0 -2.675494 3.740228 -0.346833 26 6 0 5.121651 -0.596185 1.253078 27 6 0 4.007532 -0.140574 -0.839255 28 6 0 6.330160 -0.206293 0.701551 29 6 0 5.211331 0.250961 -1.402102 30 6 0 6.381962 0.221159 -0.632885 31 6 0 7.627015 0.623722 -1.206325 32 1 0 -1.531046 -2.011383 1.027991 33 1 0 -0.364657 1.030346 1.166949 34 1 0 -1.837355 0.404586 1.946586 35 1 0 -0.144505 -2.104982 -1.696920 36 1 0 -1.793000 -2.678379 -1.366029 37 1 0 -0.405650 -3.485400 -0.612990 38 1 0 -1.054405 1.230710 -1.320775 39 1 0 -2.797415 0.069832 -2.524670 40 1 0 -5.986399 -1.439269 0.947428 41 1 0 -5.196571 -0.303470 -3.122331 42 1 0 -3.541955 2.262189 2.294070 43 1 0 3.082639 -1.341146 3.205487 44 1 0 -2.695514 4.502734 -1.113389 45 1 0 5.102676 -0.932083 2.284606 46 1 0 3.095816 -0.119848 -1.425658 47 1 0 7.237123 -0.233018 1.295999 48 1 0 5.251766 0.581380 -2.434628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602967 4.267239 6.291519 0.000000 5 N 5.065167 3.602266 6.180963 2.932818 0.000000 6 N 2.560107 5.329189 8.708536 3.119295 4.802153 7 N 5.923257 4.725794 6.524353 2.776119 1.349364 8 N 7.145685 4.944603 6.338861 4.780485 2.188135 9 N 9.346870 12.839060 15.775454 9.535099 11.078618 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662780 2.956698 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094627 6.378366 2.813353 5.019603 15 C 1.747746 4.142757 7.829398 3.017736 4.299697 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654439 18 C 2.535796 6.250709 9.964927 4.387512 5.647973 19 C 6.529317 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651443 21 C 5.946714 3.789757 6.065042 4.199616 1.341273 22 C 1.711199 6.000739 10.140755 5.128639 5.859900 23 C 7.488703 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628513 11.122760 5.182871 6.602902 25 C 7.064449 5.350641 6.575796 4.015618 2.087523 26 C 4.701109 8.714799 12.425156 6.547431 7.725029 27 C 4.970869 8.057662 11.064632 4.904989 6.688767 28 C 6.075239 9.989721 13.528782 7.469775 8.744362 29 C 6.288260 9.419975 12.285297 6.074850 7.840330 30 C 6.762081 10.311594 13.470138 7.270896 8.800179 31 C 8.186765 11.701651 14.729315 8.496085 10.037636 32 H 2.769123 2.337693 6.065932 3.302333 4.099990 33 H 3.271467 3.889743 7.435386 2.588338 2.072547 34 H 3.395947 2.303298 6.348265 3.352709 2.058610 35 H 4.378562 4.951431 6.934987 2.524535 5.185752 36 H 4.785599 3.907396 5.443365 3.099029 5.164636 37 H 3.825291 4.602793 7.062297 3.843018 5.932343 38 H 5.198625 4.597104 6.384809 0.976462 2.440521 39 H 6.457123 4.490757 4.496051 2.322140 3.853691 40 H 6.932518 2.570384 2.607620 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753919 5.448808 42 H 5.850984 3.412649 6.090075 4.873480 2.130943 43 H 2.446808 6.810661 11.100097 6.172398 6.682429 44 H 7.999599 6.352465 7.067402 4.610144 3.128698 45 H 4.432394 8.685983 12.661084 7.041733 7.965076 46 H 4.899610 7.440469 10.142803 3.980794 6.039697 47 H 6.775535 10.845987 14.521420 8.507398 9.647221 48 H 7.111892 9.899992 12.406599 6.233162 8.151527 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954645 2.253119 0.000000 9 N 7.606857 10.686773 12.684498 0.000000 10 C 3.225039 2.970195 4.486086 10.372387 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574480 2.424895 3.605097 10.418700 1.545763 13 C 4.665268 3.410804 4.381644 11.814023 1.533405 14 C 3.019232 5.375893 7.007243 10.087752 2.549316 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292822 4.648327 12.914404 2.574927 17 C 5.491362 3.696593 4.702701 12.206114 2.546351 18 C 1.376179 5.981971 7.749318 6.861572 4.432241 19 C 6.845837 5.213174 5.191374 14.210637 3.864400 20 C 6.826388 4.720848 5.237984 13.559324 3.841439 21 C 6.047886 2.196904 1.322915 12.271427 3.592777 22 C 2.313636 6.461963 7.933928 7.770537 4.805823 23 C 7.388277 5.367057 5.445446 14.481181 4.329588 24 C 2.452006 6.698587 8.599556 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729535 4.116153 26 C 3.740933 7.871594 9.663099 4.830547 6.827416 27 C 2.827275 6.511904 8.592469 4.832112 5.603606 28 C 4.874851 8.731716 10.591235 3.508914 7.926340 29 C 4.211899 7.523596 9.620508 3.510231 6.895676 30 C 5.068025 8.580277 10.575992 2.591130 7.960836 31 C 6.462642 9.712699 11.714582 1.162479 9.278413 32 H 3.327777 4.960946 6.080588 10.932835 2.142671 33 H 2.957501 2.728610 4.163988 9.442319 2.158854 34 H 4.052679 3.300425 3.916868 11.098529 2.193348 35 H 2.786646 5.283349 7.156334 9.301381 2.825797 36 H 4.056751 5.498579 6.956656 11.050965 2.763859 37 H 3.253745 6.380986 7.967316 10.131019 3.498647 38 H 3.779308 1.924604 4.053506 9.705123 1.932045 39 H 5.262973 3.549462 4.946793 11.503292 2.706995 40 H 7.578350 6.047559 5.742877 15.050573 4.727331 41 H 7.568412 5.299460 5.827965 13.969151 4.711577 42 H 6.398506 3.226009 2.151713 12.878597 4.001159 43 H 3.357428 7.319023 8.674760 7.741889 5.824664 44 H 7.098063 2.102355 2.148974 11.892238 4.950476 45 H 4.104279 8.276884 9.910850 5.632042 7.117911 46 H 2.445612 5.775953 7.936473 5.652445 4.823328 47 H 5.841743 9.677740 11.461578 3.490391 8.904965 48 H 4.841545 7.667794 9.824738 3.492912 7.224362 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822152 4.485576 17 C 3.566686 3.637832 1.396221 3.624634 4.913291 18 C 3.671561 4.440610 5.902382 4.274318 2.218421 19 C 4.436254 4.400037 2.450182 4.840667 5.823003 20 C 4.740655 4.802543 2.440861 4.679555 6.165781 21 C 4.893966 2.531337 3.604577 6.108639 5.428060 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068375 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562483 7.038333 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165913 6.696813 8.332075 6.600556 4.727166 27 C 5.215391 5.817194 7.052322 5.366779 4.118165 28 C 7.356753 7.825349 9.435241 7.674174 5.974061 29 C 6.577242 7.084440 8.321749 6.637866 5.503195 30 C 7.538503 7.999559 9.435851 7.695204 6.303438 31 C 8.912710 9.321917 10.734789 9.000636 7.713839 32 H 1.094529 2.815319 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576947 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777448 3.744240 39 H 3.755429 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463661 41 H 5.624588 5.710979 3.426277 5.385979 7.023883 42 H 5.083042 2.871313 3.912446 6.384243 5.611310 43 H 4.945783 5.447445 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352767 6.869983 8.599352 6.909082 4.857623 46 H 4.561169 5.220484 6.206700 4.603982 3.709171 47 H 8.296814 8.726556 10.419213 8.650230 6.871337 48 H 7.040633 7.519309 8.571950 6.966086 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733855 4.287347 6.818519 4.491432 4.968095 22 C 6.653073 7.288291 1.372841 8.005439 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791058 1.469612 9.261210 9.159367 25 C 4.869841 4.320264 7.246759 5.536082 5.045463 26 C 9.122217 9.148243 2.509674 10.487170 10.513429 27 C 8.110636 7.571609 2.480084 9.410844 8.942280 28 C 10.317351 10.141871 3.778319 11.674590 11.519792 29 C 9.431077 8.739445 3.759510 10.714048 10.099488 30 C 10.461342 9.964244 4.270470 11.783216 11.337534 31 C 11.806487 11.181522 5.699102 13.113758 12.544875 32 H 2.737052 3.849670 4.306280 3.965765 4.815729 33 H 4.135067 4.487948 3.618179 5.466189 5.743634 34 H 2.891705 4.126895 4.774071 4.169120 5.121120 35 H 4.555613 3.838201 4.085086 5.574619 4.989634 36 H 3.359772 2.996227 5.340807 4.140542 3.838752 37 H 4.536606 4.625540 4.294872 5.497349 5.570175 38 H 4.016866 2.900670 4.922070 5.071810 4.220003 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662466 4.779967 7.091249 4.347846 5.340102 43 H 7.571430 8.327547 2.219110 8.913140 9.580150 44 H 5.756532 4.869191 7.952463 6.317575 5.499400 45 H 9.245051 9.539793 2.743335 10.612906 10.879472 46 H 7.347840 6.611929 2.666417 8.602720 7.970686 47 H 11.248746 11.171931 4.654449 12.614969 12.548758 48 H 9.771312 8.822296 4.627364 10.999161 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035119 8.843288 0.000000 24 C 7.812704 2.537656 9.795538 0.000000 25 C 2.088218 7.656719 5.589202 7.940979 0.000000 26 C 8.862143 3.026626 11.096591 1.402549 9.064197 27 C 7.970168 3.773516 9.753591 1.402124 7.743768 28 C 9.899349 4.409307 12.200117 2.423994 9.888172 29 C 9.106574 4.955319 10.987192 2.424555 8.688532 30 C 10.014653 5.216015 12.155829 2.801069 9.721275 31 C 11.241107 6.621021 13.425776 4.229720 10.797825 32 H 4.930326 4.212156 4.836409 5.685531 6.023366 33 H 3.204255 3.815500 6.126467 4.642660 3.869750 34 H 2.645209 4.589949 5.111002 6.037908 4.133856 35 H 6.389550 4.861599 5.729221 4.885455 6.511154 36 H 6.128668 5.779456 4.317202 6.388269 6.558664 37 H 6.990754 4.636520 5.931931 5.352028 7.578438 38 H 3.677788 5.656148 5.121139 5.612098 3.142320 39 H 4.678448 7.270167 3.372959 7.412484 4.269619 40 H 5.000000 8.506774 2.161903 9.977057 6.282069 41 H 5.756069 9.426845 2.144175 9.832056 5.514591 42 H 1.081217 6.932729 5.129940 8.201093 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461409 44 H 3.133818 8.477078 6.176580 8.506064 1.081398 45 H 9.018591 2.730279 11.340671 2.164135 9.447480 46 H 7.359686 4.036572 8.847538 2.145799 7.026526 47 H 10.755758 5.070229 13.190918 3.407444 10.804886 48 H 9.430077 5.897185 11.140166 3.408207 8.785138 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136969 8.072390 7.515531 8.387994 33 H 5.722989 4.950955 6.823961 6.188627 7.029300 34 H 7.064720 6.497755 8.284418 7.805209 8.616524 35 H 6.221846 4.672676 7.160934 5.858530 7.009841 36 H 7.681644 6.353276 8.739097 7.592298 8.704873 37 H 6.510057 5.542133 7.606031 6.792170 7.733734 38 H 6.935844 5.266450 7.790159 6.342395 7.536043 39 H 8.799237 7.013715 9.684904 8.089065 9.373510 40 H 11.144191 10.235112 12.380562 11.565739 12.578981 41 H 11.211406 9.484434 12.144837 10.563665 11.854746 42 H 9.182159 8.519728 10.299912 9.712196 10.545947 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628459 8.158817 10.340780 8.982157 10.048052 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346531 3.260658 0.000000 34 H 9.978134 2.602796 1.779958 0.000000 35 H 8.251244 3.058822 4.252117 4.736962 0.000000 36 H 9.983288 2.498966 4.712832 4.525490 1.776459 37 H 9.042159 2.476299 4.854052 4.871673 1.774445 38 H 8.703366 4.031755 2.589338 3.459934 3.477965 39 H 10.522051 4.307730 4.524262 4.585401 3.528869 40 H 13.936270 4.492658 6.144198 4.648944 6.446974 41 H 12.999043 5.794671 6.597302 6.122059 5.549830 42 H 11.818766 4.889799 3.589298 2.545014 6.822233 43 H 6.631451 5.145561 4.654403 5.370173 5.918742 44 H 11.027691 6.955229 4.763435 5.186010 7.107044 45 H 4.580329 6.837414 5.915405 7.075660 6.690377 46 H 4.597038 5.568317 4.474308 5.998603 3.809728 47 H 2.673508 8.950710 7.707127 9.120085 8.182313 48 H 2.674384 8.044792 6.687087 8.335582 6.072931 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978511 4.812851 0.000000 39 H 3.147056 4.691986 2.415591 0.000000 40 H 4.946926 6.145430 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770414 2.500501 4.298466 42 H 6.392526 7.163950 4.507656 5.346123 4.635681 43 H 6.816070 5.598817 6.649558 8.330702 9.346439 44 H 7.242013 8.324912 3.666387 4.653248 7.098189 45 H 7.995437 6.727343 7.455608 9.302924 11.180915 46 H 5.518166 4.924189 4.365701 5.997831 9.479401 47 H 9.726731 8.522571 8.816998 10.741563 13.283000 48 H 7.835602 7.201626 6.436621 8.065922 11.908722 41 42 43 44 45 41 H 0.000000 42 H 6.217537 0.000000 43 H 10.472029 7.596049 0.000000 44 H 5.778472 4.165007 9.283894 0.000000 45 H 11.649232 9.215916 2.257410 10.094324 0.000000 46 H 8.466174 7.973110 4.789494 7.416554 4.295727 47 H 13.195582 11.109039 4.704660 11.264537 2.453956 48 H 10.508265 10.124981 6.341302 8.960020 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475681437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3375 2495. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000002530 -0.000001659 2 9 0.000000337 -0.000001894 -0.000000206 3 9 -0.000000307 0.000001108 0.000000277 4 8 -0.000000358 0.000001232 0.000000591 5 7 0.000000177 -0.000000699 0.000002573 6 7 -0.000000074 -0.000000287 -0.000001074 7 7 -0.000000555 0.000000294 0.000003130 8 7 -0.000000057 -0.000000978 0.000004254 9 7 -0.000000482 0.000001887 -0.000000554 10 6 -0.000000085 -0.000000005 0.000000252 11 6 0.000000186 -0.000000271 -0.000001383 12 6 0.000000182 -0.000001170 0.000001046 13 6 0.000000018 0.000000338 0.000000253 14 6 -0.000000107 0.000000969 -0.000002149 15 6 0.000000307 -0.000000800 -0.000001533 16 6 0.000000276 -0.000000548 -0.000000161 17 6 -0.000000330 0.000001599 0.000000474 18 6 0.000000429 -0.000000904 -0.000001317 19 6 -0.000000222 -0.000000418 -0.000000224 20 6 -0.000000361 0.000001867 0.000000512 21 6 0.000000156 -0.000001587 0.000003262 22 6 0.000000397 -0.000002252 -0.000001730 23 6 -0.000000000 0.000000849 0.000000509 24 6 0.000000059 -0.000000400 -0.000001237 25 6 0.000000138 0.000000396 0.000004139 26 6 0.000000197 -0.000001002 -0.000001552 27 6 -0.000000147 0.000000904 -0.000000648 28 6 0.000000050 -0.000000448 -0.000001403 29 6 -0.000000246 0.000001533 -0.000000623 30 6 -0.000000173 0.000000806 -0.000000827 31 6 0.000000007 0.000001563 -0.000000816 32 1 0.000000295 -0.000001157 -0.000001578 33 1 0.000000190 -0.000001150 0.000001151 34 1 0.000000356 -0.000001985 0.000000872 35 1 -0.000000244 0.000001616 -0.000001955 36 1 -0.000000180 0.000001218 -0.000002228 37 1 0.000000057 0.000000534 -0.000003289 38 1 -0.000000254 0.000001197 0.000001512 39 1 -0.000000490 0.000002363 0.000000649 40 1 0.000000292 -0.000001171 -0.000000171 41 1 -0.000000543 0.000002848 0.000000782 42 1 0.000000335 -0.000002419 0.000003010 43 1 0.000000648 -0.000003034 -0.000001788 44 1 -0.000000435 0.000001017 0.000005020 45 1 0.000000467 -0.000002066 -0.000001718 46 1 -0.000000276 0.000001494 -0.000000647 47 1 0.000000251 -0.000001013 -0.000001469 48 1 -0.000000471 0.000002558 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005020 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000051 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.05D-11 DEPred=-8.77D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.22064801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 0.00001 0.00001 -2.80511 D6 -0.72511 0.00000 0.00000 0.00001 0.00001 -0.72511 D7 1.39698 -0.00000 0.00000 0.00001 0.00001 1.39699 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09640 0.00000 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0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.954967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706888 2.571207 2 9 0 -3.564570 -1.105329 1.741164 3 9 0 -7.000131 -1.093524 -1.430100 4 8 0 -0.861769 0.275503 -1.258419 5 7 0 -2.122318 2.034144 0.721380 6 7 0 1.547178 -1.025368 0.236486 7 7 0 -1.818839 2.733234 -0.392153 8 7 0 -3.501187 3.733158 0.724269 9 7 0 8.640352 0.951372 -1.672347 10 6 0 -1.551567 -0.213995 -0.138212 11 6 0 -0.886392 -1.566798 0.263278 12 6 0 -1.423467 0.801867 1.019803 13 6 0 -3.028292 -0.454895 -0.473744 14 6 0 -0.802933 -2.518173 -0.931505 15 6 0 0.476651 -1.387753 0.874397 16 6 0 -3.962204 -0.885181 0.468901 17 6 0 -3.505769 -0.253401 -1.770219 18 6 0 2.647604 -0.971224 1.061107 19 6 0 -5.297947 -1.106812 0.179758 20 6 0 -4.837861 -0.462817 -2.111790 21 6 0 -3.127383 2.640787 1.370104 22 6 0 2.399825 -1.308836 2.368515 23 6 0 -5.713302 -0.886414 -1.124696 24 6 0 3.942198 -0.567592 0.494656 25 6 0 -2.675529 3.740233 -0.346784 26 6 0 5.121648 -0.596110 1.253095 27 6 0 4.007559 -0.140667 -0.839290 28 6 0 6.330160 -0.206238 0.701561 29 6 0 5.211362 0.250847 -1.402143 30 6 0 6.381979 0.221118 -0.632905 31 6 0 7.627036 0.623660 -1.206352 32 1 0 -1.531034 -2.011385 1.027983 33 1 0 -0.364678 1.030356 1.166984 34 1 0 -1.837374 0.404572 1.946606 35 1 0 -0.144504 -2.104936 -1.696935 36 1 0 -1.792988 -2.678361 -1.366038 37 1 0 -0.405621 -3.485369 -0.613020 38 1 0 -1.054406 1.230744 -1.320735 39 1 0 -2.797404 0.069876 -2.524660 40 1 0 -5.986399 -1.439305 0.947394 41 1 0 -5.196553 -0.303433 -3.122342 42 1 0 -3.542018 2.262140 2.294082 43 1 0 3.082639 -1.341105 3.205491 44 1 0 -2.695548 4.502750 -1.113328 45 1 0 5.102660 -0.931929 2.284648 46 1 0 3.095853 -0.119996 -1.425711 47 1 0 7.237113 -0.232906 1.296028 48 1 0 5.251809 0.581193 -2.434693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602947 4.267239 6.291517 0.000000 5 N 5.065140 3.602270 6.180958 2.932816 0.000000 6 N 2.560107 5.329204 8.708538 3.119300 4.802180 7 N 5.923227 4.725800 6.524354 2.776120 1.349364 8 N 7.145662 4.944598 6.338831 4.780477 2.188135 9 N 9.346872 12.839089 15.775455 9.535117 11.078691 10 C 3.854541 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389612 3.834600 12 C 3.662755 2.956702 6.379162 2.404757 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905930 14 C 3.915665 4.094622 6.378360 2.813354 5.019602 15 C 1.747746 4.142766 7.829402 3.017730 4.299701 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249382 3.613732 3.609994 2.744524 3.654431 18 C 2.535797 6.250725 9.964931 4.387509 5.647991 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133117 4.651435 21 C 5.946694 3.789751 6.065014 4.199608 1.341273 22 C 1.711199 6.000749 10.140759 5.128623 5.859893 23 C 7.488706 3.588611 1.338692 4.990521 4.983254 24 C 3.976587 7.628532 11.122763 5.182874 6.602938 25 C 7.064420 5.350644 6.575786 4.015614 2.087524 26 C 4.701110 8.714809 12.425155 6.547419 7.725024 27 C 4.970870 8.057696 11.064639 4.905021 6.688863 28 C 6.075239 9.989736 13.528781 7.469769 8.744375 29 C 6.288261 9.420009 12.285303 6.074882 7.840431 30 C 6.762083 10.311620 13.470140 7.270909 8.800240 31 C 8.186767 11.701679 14.729318 8.496102 10.037705 32 H 2.769124 2.337698 6.065943 3.302334 4.099992 33 H 3.271436 3.889748 7.435384 2.588336 2.072547 34 H 3.395927 2.303305 6.348267 3.352708 2.058611 35 H 4.378580 4.951423 6.934967 2.524530 5.185747 36 H 4.785609 3.907382 5.443358 3.099042 5.164637 37 H 3.825315 4.602796 7.062302 3.843016 5.932344 38 H 5.198596 4.597107 6.384812 0.976462 2.440517 39 H 6.457113 4.490758 4.496051 2.322138 3.853682 40 H 6.932524 2.570383 2.607622 5.836780 5.200678 41 H 8.350052 5.192312 2.596309 4.753917 5.448797 42 H 5.850970 3.412635 6.090037 4.873471 2.130944 43 H 2.446807 6.810670 11.100101 6.172380 6.682417 44 H 7.999569 6.352471 7.067394 4.610143 3.128699 45 H 4.432395 8.685984 12.661083 7.041707 7.965030 46 H 4.899612 7.440512 10.142814 3.980852 6.039837 47 H 6.775534 10.845995 14.521416 8.507383 9.647211 48 H 7.111894 9.900034 12.406607 6.233210 8.151662 6 7 8 9 10 6 N 0.000000 7 N 5.084520 0.000000 8 N 6.954674 2.253118 0.000000 9 N 7.606857 10.686843 12.684600 0.000000 10 C 3.225050 2.970198 4.486079 10.372409 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574507 2.424895 3.605098 10.418756 1.545763 13 C 4.665275 3.410807 4.381627 11.814038 1.533404 14 C 3.019221 5.375895 7.007232 10.087727 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552794 16 C 5.516064 4.292827 4.648313 12.914422 2.574927 17 C 5.491363 3.696591 4.702674 12.206118 2.546351 18 C 1.376179 5.981980 7.749342 6.861573 4.432246 19 C 6.845844 5.213178 5.191353 14.210651 3.864400 20 C 6.826389 4.720846 5.237952 13.559324 3.841438 21 C 6.047917 2.196903 1.322916 12.271521 3.592769 22 C 2.313635 6.461945 7.933926 7.770540 4.805815 23 C 7.388280 5.367058 5.445418 14.481186 4.329588 24 C 2.452006 6.698614 8.599602 5.392199 5.541391 25 C 6.393935 1.322884 1.352374 11.729622 4.116152 26 C 3.740935 7.871577 9.663100 4.830548 6.827412 27 C 2.827272 6.512001 8.592584 4.832112 5.603640 28 C 4.874852 8.731718 10.591258 3.508915 7.926343 29 C 4.211897 7.523699 9.620635 3.510231 6.895710 30 C 5.068025 8.580333 10.576073 2.591131 7.960855 31 C 6.462643 9.712764 11.714676 1.162478 9.278435 32 H 3.327775 4.960951 6.080586 10.932832 2.142673 33 H 2.957536 2.728605 4.163991 9.442384 2.158854 34 H 4.052707 3.300425 3.916869 11.098584 2.193349 35 H 2.786642 5.283345 7.156318 9.301362 2.825792 36 H 4.056745 5.498589 6.956644 11.050944 2.763863 37 H 3.253720 6.380987 7.967309 10.130966 3.498647 38 H 3.779315 1.924603 4.053499 9.705155 1.932046 39 H 5.262972 3.549457 4.946765 11.503292 2.706995 40 H 7.578358 6.047563 5.742860 15.050589 4.727331 41 H 7.568410 5.299456 5.827929 13.969144 4.711576 42 H 6.398541 3.226009 2.151714 12.878696 4.001149 43 H 3.357428 7.319001 8.674755 7.741894 5.824655 44 H 7.098085 2.102356 2.148974 11.892327 4.950477 45 H 4.104284 8.276825 9.910802 5.632042 7.117895 46 H 2.445607 5.776103 7.936633 5.652445 4.823381 47 H 5.841745 9.677717 11.461573 3.490393 8.904959 48 H 4.841541 7.667940 9.824910 3.492912 7.224408 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902761 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822145 4.485581 17 C 3.566688 3.637828 1.396221 3.624632 4.913290 18 C 3.671562 4.440627 5.902385 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840660 5.823008 20 C 4.740657 4.802540 2.440860 4.679551 6.165781 21 C 4.893963 2.531337 3.604559 6.108629 5.428068 22 C 3.911239 4.570738 6.186445 4.755028 2.436640 23 C 5.068377 5.084472 2.796288 5.177999 6.524049 24 C 4.936317 5.562513 7.038340 5.324939 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165916 6.696812 8.332072 6.600566 4.727167 27 C 5.215388 5.817271 7.052344 5.366738 4.118162 28 C 7.356755 7.825361 9.435242 7.674176 5.974062 29 C 6.577238 7.084518 8.321772 6.637825 5.503193 30 C 7.538502 7.999606 9.435864 7.695184 6.303438 31 C 8.912709 9.321970 10.734803 9.000614 7.713839 32 H 1.094529 2.815320 2.630518 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145815 2.576954 34 H 2.761207 1.090013 2.831089 4.230371 3.117174 35 H 2.163891 4.179224 3.540488 1.090952 2.740790 36 H 2.170751 4.235654 2.695545 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777449 3.744231 39 H 3.755432 3.871269 2.129542 3.635114 4.939403 40 H 5.147265 5.084137 3.426236 5.618054 6.463667 41 H 5.624589 5.710975 3.426277 5.385976 7.023882 42 H 5.083038 2.871314 3.912423 6.384230 5.611321 43 H 4.945782 5.447435 7.187880 5.796370 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352774 6.869950 8.599341 6.909113 4.857628 46 H 4.561162 5.220596 6.206734 4.603915 3.709168 47 H 8.296817 8.726551 10.419208 8.650242 6.871338 48 H 7.040626 7.519410 8.571981 6.966028 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636842 6.811437 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733838 4.287322 6.818546 4.491411 4.968066 22 C 6.653077 7.288285 1.372840 8.005446 8.554120 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910822 7.791058 1.469612 9.261220 9.159365 25 C 4.869839 4.320252 7.246773 5.536079 5.045449 26 C 9.122220 9.148235 2.509674 10.487174 10.513422 27 C 8.110660 7.571620 2.480084 9.410863 8.942287 28 C 10.317357 10.141865 3.778319 11.674595 11.519786 29 C 9.431102 8.739457 3.759510 10.714066 10.099494 30 C 10.461358 9.964247 4.270471 11.783229 11.337534 31 C 11.806505 11.181526 5.699103 13.113772 12.544876 32 H 2.737060 3.849679 4.306280 3.965775 4.815739 33 H 4.135069 4.487944 3.618201 5.466190 5.743630 34 H 2.891709 4.126895 4.774092 4.169124 5.121120 35 H 4.555599 3.838183 4.085091 5.574603 4.989614 36 H 3.359761 2.996233 5.340806 4.140530 3.838754 37 H 4.536609 4.625543 4.294858 5.497353 5.570178 38 H 4.016868 2.900672 4.922064 5.071813 4.220005 39 H 3.351164 1.084190 6.602251 3.866676 2.148880 40 H 2.152527 3.865917 8.647429 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662441 4.779938 7.091282 4.347814 5.340066 43 H 7.571434 8.327540 2.219110 8.913146 9.580146 44 H 5.756533 4.869182 7.952473 6.317574 5.499390 45 H 9.245047 9.539780 2.743337 10.612906 10.879462 46 H 7.347873 6.611951 2.666417 8.602745 7.970699 47 H 11.248747 11.171920 4.654449 12.614971 12.548748 48 H 9.771343 8.822314 4.627364 10.999184 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035092 8.843290 0.000000 24 C 7.812751 2.537657 9.795541 0.000000 25 C 2.088218 7.656707 5.589193 7.941013 0.000000 26 C 8.862150 3.026625 11.096590 1.402549 9.064185 27 C 7.970276 3.773519 9.753601 1.402124 7.743876 28 C 9.899375 4.409307 12.200116 2.423994 9.888180 29 C 9.106691 4.955322 10.987202 2.424555 8.688650 30 C 10.014730 5.216017 12.155834 2.801070 9.721342 31 C 11.241194 6.621023 13.425781 4.229721 10.797904 32 H 4.930323 4.212155 4.836419 5.685529 6.023368 33 H 3.204260 3.815491 6.126465 4.642698 3.869749 34 H 2.645209 4.589949 5.111003 6.037940 4.133857 35 H 6.389536 4.861612 5.729202 4.885451 6.511143 36 H 6.128655 5.779461 4.317195 6.388262 6.558666 37 H 6.990748 4.636526 5.931935 5.352000 7.578436 38 H 3.677780 5.656125 5.121142 5.612104 3.142316 39 H 4.678424 7.270157 3.372959 7.412480 4.269604 40 H 4.999981 8.506783 2.161903 9.977068 6.282067 41 H 5.756038 9.426840 2.144175 9.832051 5.514574 42 H 1.081217 6.932741 5.129903 8.201146 3.147973 43 H 7.601874 1.080651 9.814573 2.947166 8.461392 44 H 3.133819 8.477062 6.176574 8.506095 1.081399 45 H 9.018553 2.730277 11.340667 2.164136 9.447421 46 H 7.359835 4.036576 8.847554 2.145799 7.026685 47 H 10.755759 5.070227 13.190914 3.407444 10.804866 48 H 9.430231 5.897188 11.140180 3.408207 8.785304 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136963 8.072390 7.515525 8.387991 33 H 5.722988 4.951050 6.823976 6.188722 7.029357 34 H 7.064724 6.497827 8.284434 7.805283 8.616572 35 H 6.221864 4.672637 7.160944 5.858491 7.009827 36 H 7.681655 6.353243 8.739101 7.592264 8.704858 37 H 6.510062 5.542056 7.606022 6.792093 7.733690 38 H 6.935823 5.266503 7.790149 6.342450 7.536066 39 H 8.799224 7.013723 9.684893 8.089074 9.373510 40 H 11.144197 10.235130 12.380570 11.565759 12.578995 41 H 11.211395 9.484435 12.144826 10.563664 11.854740 42 H 9.182176 8.519837 10.299947 9.712313 10.546030 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628442 8.158926 10.340783 8.982278 10.048119 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346594 3.260659 0.000000 34 H 9.978187 2.602800 1.779958 0.000000 35 H 8.251227 3.058822 4.252124 4.736965 0.000000 36 H 9.983271 2.498963 4.712839 4.525490 1.776459 37 H 9.042109 2.476303 4.854057 4.871679 1.774444 38 H 8.703395 4.031756 2.589330 3.459931 3.477960 39 H 10.522051 4.307739 4.524258 4.585401 3.528854 40 H 13.936286 4.492666 6.144199 4.648947 6.446958 41 H 12.999037 5.794681 6.597297 6.122058 5.549810 42 H 11.818859 4.889793 3.589307 2.545016 6.822218 43 H 6.631456 5.145561 4.654389 5.370169 5.918756 44 H 11.027771 6.955233 4.763433 5.186012 7.107034 45 H 4.580329 6.837421 5.915364 7.075634 6.690417 46 H 4.597038 5.568308 4.474445 5.998703 3.809654 47 H 2.673509 8.950711 7.707121 9.120085 8.182334 48 H 2.674384 8.044783 6.687208 8.335676 6.072871 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978525 4.812849 0.000000 39 H 3.147071 4.691989 2.415593 0.000000 40 H 4.946910 6.145434 6.049638 4.949997 0.000000 41 H 4.506566 6.274906 4.770416 2.500500 4.298466 42 H 6.392506 7.163944 4.507648 5.346096 4.635651 43 H 6.816075 5.598826 6.649532 8.330690 9.346448 44 H 7.242019 8.324910 3.666386 4.653236 7.098189 45 H 7.995467 6.727384 7.455563 9.302906 11.180917 46 H 5.518112 4.924076 4.365796 5.997851 9.479425 47 H 9.726745 8.522579 8.816973 10.741548 13.283004 48 H 7.835552 7.201522 6.436704 8.065938 11.908746 41 42 43 44 45 41 H 0.000000 42 H 6.217500 0.000000 43 H 10.472023 7.596060 0.000000 44 H 5.778457 4.165007 9.283872 0.000000 45 H 11.649221 9.215890 2.257402 10.094257 0.000000 46 H 8.466180 7.973253 4.789501 7.416717 4.295727 47 H 13.195568 11.109051 4.704658 11.264510 2.453954 48 H 10.508267 10.125131 6.341309 8.960195 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758299 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470004588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2723 1894. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002491 -0.000001784 2 9 0.000000389 -0.000001787 -0.000000658 3 9 -0.000000088 0.000001129 0.000000397 4 8 -0.000000099 0.000001157 0.000000413 5 7 0.000000143 -0.000001073 0.000002115 6 7 0.000000348 -0.000000074 -0.000001333 7 7 0.000000261 0.000000376 0.000003115 8 7 0.000000147 -0.000000579 0.000004446 9 7 -0.000000155 0.000002046 -0.000000653 10 6 0.000000186 0.000000208 -0.000000062 11 6 0.000000062 -0.000000417 -0.000001112 12 6 0.000000075 -0.000000926 0.000001296 13 6 -0.000000174 0.000000325 0.000000198 14 6 -0.000000045 0.000000716 -0.000002326 15 6 0.000000071 -0.000000914 -0.000001163 16 6 -0.000000002 -0.000000807 0.000000469 17 6 -0.000000437 0.000001563 0.000000318 18 6 0.000000013 -0.000000998 -0.000001385 19 6 0.000000465 -0.000000372 0.000000307 20 6 -0.000000303 0.000001879 0.000000582 21 6 0.000000005 -0.000001192 0.000003297 22 6 0.000000646 -0.000002241 -0.000001652 23 6 -0.000000505 0.000000901 -0.000000165 24 6 0.000000089 -0.000000305 -0.000001210 25 6 -0.000000727 -0.000000171 0.000004513 26 6 0.000000268 -0.000001156 -0.000001312 27 6 -0.000000137 0.000001020 -0.000000946 28 6 0.000000290 -0.000000538 -0.000001052 29 6 -0.000000482 0.000001583 -0.000000704 30 6 -0.000000139 0.000000877 -0.000000964 31 6 -0.000000404 0.000001358 -0.000000685 32 1 0.000000175 -0.000000987 -0.000001620 33 1 0.000000180 -0.000001223 0.000001170 34 1 0.000000304 -0.000002042 0.000000809 35 1 -0.000000212 0.000001683 -0.000001956 36 1 -0.000000144 0.000001291 -0.000002180 37 1 -0.000000031 0.000000611 -0.000003199 38 1 -0.000000351 0.000001236 0.000001467 39 1 -0.000000439 0.000002318 0.000000738 40 1 0.000000139 -0.000001184 -0.000000229 41 1 -0.000000599 0.000002825 0.000000761 42 1 0.000000328 -0.000002439 0.000003005 43 1 0.000000642 -0.000003065 -0.000001822 44 1 -0.000000301 0.000000866 0.000005013 45 1 0.000000471 -0.000002075 -0.000001874 46 1 -0.000000217 0.000001511 -0.000000540 47 1 0.000000284 -0.000001025 -0.000001525 48 1 -0.000000463 0.000002600 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001371 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 0.000000089 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.73D-11 DEPred=-1.95D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.36927743D-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: 0.28557 0.71443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.763018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571204 2 9 0 -3.564563 -1.105307 1.741174 3 9 0 -7.000140 -1.093520 -1.430073 4 8 0 -0.861770 0.275478 -1.258437 5 7 0 -2.122297 2.034146 0.721354 6 7 0 1.547172 -1.025372 0.236489 7 7 0 -1.818823 2.733221 -0.392190 8 7 0 -3.501147 3.733176 0.724244 9 7 0 8.640335 0.951431 -1.672322 10 6 0 -1.551566 -0.214004 -0.138222 11 6 0 -0.886397 -1.566808 0.263281 12 6 0 -1.423453 0.801867 1.019784 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802942 -2.518194 -0.931495 15 6 0 0.476646 -1.387765 0.874399 16 6 0 -3.962203 -0.885171 0.468911 17 6 0 -3.505775 -0.253419 -1.770219 18 6 0 2.647599 -0.971236 1.061109 19 6 0 -5.297948 -1.106798 0.179777 20 6 0 -4.837870 -0.462832 -2.111782 21 6 0 -3.127347 2.640808 1.370085 22 6 0 2.399823 -1.308861 2.368514 23 6 0 -5.713308 -0.886413 -1.124678 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675503 3.740229 -0.346821 26 6 0 5.121650 -0.596164 1.253083 27 6 0 4.007540 -0.140600 -0.839265 28 6 0 6.330160 -0.206278 0.701554 29 6 0 5.211339 0.250930 -1.402113 30 6 0 6.381966 0.221148 -0.632891 31 6 0 7.627020 0.623706 -1.206332 32 1 0 -1.531043 -2.011384 1.027989 33 1 0 -0.364663 1.030349 1.166959 34 1 0 -1.837360 0.404582 1.946592 35 1 0 -0.144506 -2.104969 -1.696925 36 1 0 -1.792997 -2.678375 -1.366031 37 1 0 -0.405641 -3.485391 -0.612999 38 1 0 -1.054405 1.230719 -1.320763 39 1 0 -2.797412 0.069845 -2.524666 40 1 0 -5.986399 -1.439279 0.947419 41 1 0 -5.196566 -0.303459 -3.122334 42 1 0 -3.541974 2.262175 2.294072 43 1 0 3.082639 -1.341135 3.205488 44 1 0 -2.695522 4.502738 -1.113373 45 1 0 5.102672 -0.932041 2.284617 46 1 0 3.095826 -0.119889 -1.425672 47 1 0 7.237120 -0.232987 1.296007 48 1 0 5.251777 0.581329 -2.434646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065160 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119297 4.802160 7 N 5.923249 4.725796 6.524354 2.776119 1.349364 8 N 7.145679 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535104 11.078637 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662774 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094626 6.378365 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964929 4.387511 5.647978 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946710 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128635 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122761 5.182872 6.602912 25 C 7.064441 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425156 6.547428 7.725027 27 C 4.970869 8.057672 11.064634 4.904998 6.688793 28 C 6.075239 9.989726 13.528781 7.469773 8.744365 29 C 6.288260 9.419984 12.285298 6.074858 7.840357 30 C 6.762082 10.311602 13.470138 7.270899 8.800196 31 C 8.186766 11.701659 14.729316 8.496090 10.037655 32 H 2.769123 2.337695 6.065935 3.302333 4.099991 33 H 3.271459 3.889745 7.435385 2.588338 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378568 4.951428 6.934981 2.524533 5.185750 36 H 4.785602 3.907392 5.443364 3.099033 5.164637 37 H 3.825298 4.602795 7.062299 3.843017 5.932344 38 H 5.198616 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850981 3.412644 6.090061 4.873477 2.130944 43 H 2.446807 6.810663 11.100098 6.172393 6.682425 44 H 7.999591 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041725 7.965063 46 H 4.899610 7.440481 10.142806 3.980810 6.039735 47 H 6.775534 10.845989 14.521419 8.507394 9.647218 48 H 7.111893 9.900004 12.406601 6.233175 8.151563 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686791 12.684526 0.000000 10 C 3.225042 2.970196 4.486083 10.372393 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605098 10.418715 1.545763 13 C 4.665270 3.410805 4.381638 11.814027 1.533405 14 C 3.019229 5.375893 7.007239 10.087745 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292824 4.648322 12.914409 2.574927 17 C 5.491362 3.696592 4.702692 12.206114 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432243 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826389 4.720847 5.237972 13.559324 3.841439 21 C 6.047895 2.196903 1.322916 12.271453 3.592774 22 C 2.313636 6.461957 7.933928 7.770538 4.805820 23 C 7.388278 5.367058 5.445436 14.481183 4.329588 24 C 2.452006 6.698593 8.599569 5.392198 5.541383 25 C 6.393917 1.322884 1.352374 11.729558 4.116152 26 C 3.740933 7.871588 9.663099 4.830547 6.827414 27 C 2.827274 6.511929 8.592500 4.832112 5.603615 28 C 4.874851 8.731715 10.591241 3.508915 7.926341 29 C 4.211898 7.523623 9.620543 3.510231 6.895685 30 C 5.068025 8.580291 10.576014 2.591131 7.960841 31 C 6.462643 9.712715 11.714607 1.162478 9.278419 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442337 2.158854 34 H 4.052688 3.300425 3.916868 11.098544 2.193349 35 H 2.786645 5.283347 7.156328 9.301376 2.825795 36 H 4.056749 5.498582 6.956652 11.050960 2.763861 37 H 3.253737 6.380986 7.967313 10.131004 3.498647 38 H 3.779309 1.924603 4.053503 9.705131 1.932045 39 H 5.262973 3.549460 4.946782 11.503292 2.706995 40 H 7.578353 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299459 5.827952 13.969148 4.711577 42 H 6.398517 3.226009 2.151714 12.878625 4.001155 43 H 3.357428 7.319016 8.674759 7.741891 5.824661 44 H 7.098068 2.102355 2.148974 11.892260 4.950476 45 H 4.104280 8.276867 9.910838 5.632042 7.117907 46 H 2.445611 5.775993 7.936516 5.652445 4.823343 47 H 5.841744 9.677733 11.461577 3.490392 8.904963 48 H 4.841544 7.667832 9.824785 3.492912 7.224374 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624634 4.913290 18 C 3.671561 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178004 6.524048 24 C 4.936318 5.562491 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696813 8.332074 6.600559 4.727166 27 C 5.215390 5.817215 7.052328 5.366768 4.118164 28 C 7.356754 7.825352 9.435241 7.674175 5.974062 29 C 6.577241 7.084461 8.321755 6.637855 5.503194 30 C 7.538503 7.999572 9.435855 7.695198 6.303438 31 C 8.912710 9.321932 10.734793 9.000630 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912438 6.384238 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869974 8.599349 6.909091 4.857624 46 H 4.561167 5.220515 6.206709 4.603963 3.709170 47 H 8.296815 8.726555 10.419212 8.650234 6.871337 48 H 7.040631 7.519336 8.571958 6.966070 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818527 4.491425 4.968085 22 C 6.653074 7.288289 1.372840 8.005441 8.554123 23 C 2.367678 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320260 7.246763 5.536082 5.045458 26 C 9.122217 9.148240 2.509674 10.487172 10.513427 27 C 8.110642 7.571612 2.480084 9.410849 8.942282 28 C 10.317353 10.141869 3.778319 11.674591 11.519790 29 C 9.431084 8.739448 3.759510 10.714053 10.099490 30 C 10.461346 9.964244 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113762 12.544875 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891706 4.126895 4.774077 4.169122 5.121119 35 H 4.555608 3.838195 4.085088 5.574614 4.989628 36 H 3.359769 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779956 7.091259 4.347834 5.340089 43 H 7.571431 8.327545 2.219110 8.913141 9.580148 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245050 9.539789 2.743336 10.612906 10.879469 46 H 7.347849 6.611935 2.666417 8.602726 7.970689 47 H 11.248746 11.171928 4.654449 12.614969 12.548755 48 H 9.771320 8.822301 4.627364 10.999167 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812717 2.537657 9.795538 0.000000 25 C 2.088218 7.656715 5.589199 7.940987 0.000000 26 C 8.862146 3.026626 11.096591 1.402549 9.064193 27 C 7.970198 3.773517 9.753593 1.402124 7.743797 28 C 9.899356 4.409307 12.200116 2.423994 9.888173 29 C 9.106606 4.955320 10.987195 2.424555 8.688563 30 C 10.014674 5.216016 12.155831 2.801069 9.721292 31 C 11.241131 6.621022 13.425777 4.229721 10.797845 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204257 3.815497 6.126466 4.642670 3.869750 34 H 2.645209 4.589949 5.111002 6.037917 4.133856 35 H 6.389545 4.861603 5.729215 4.885455 6.511149 36 H 6.128664 5.779458 4.317201 6.388267 6.558665 37 H 6.990752 4.636521 5.931933 5.352019 7.578437 38 H 3.677785 5.656140 5.121141 5.612099 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269613 40 H 4.999993 8.506776 2.161903 9.977060 6.282069 41 H 5.756058 9.426843 2.144175 9.832055 5.514585 42 H 1.081217 6.932734 5.129927 8.201109 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461404 44 H 3.133818 8.477073 6.176578 8.506072 1.081398 45 H 9.018582 2.730278 11.340670 2.164135 9.447464 46 H 7.359727 4.036573 8.847542 2.145799 7.026569 47 H 10.755759 5.070228 13.190917 3.407444 10.804880 48 H 9.430119 5.897185 11.140170 3.408207 8.785182 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072390 7.515529 8.387993 33 H 5.722988 4.950981 6.823965 6.188653 7.029315 34 H 7.064721 6.497775 8.284423 7.805229 8.616537 35 H 6.221852 4.672666 7.160937 5.858519 7.009838 36 H 7.681647 6.353267 8.739099 7.592289 8.704869 37 H 6.510057 5.542111 7.606027 6.792147 7.733721 38 H 6.935838 5.266463 7.790155 6.342409 7.536048 39 H 8.799233 7.013717 9.684901 8.089067 9.373510 40 H 11.144193 10.235117 12.380564 11.565745 12.578985 41 H 11.211402 9.484434 12.144833 10.563664 11.854744 42 H 9.182165 8.519758 10.299923 9.712229 10.545971 43 H 2.919663 4.319346 4.254877 5.319401 5.297116 44 H 9.628453 8.158846 10.340780 8.982188 10.048068 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346548 3.260659 0.000000 34 H 9.978149 2.602798 1.779958 0.000000 35 H 8.251240 3.058822 4.252119 4.736963 0.000000 36 H 9.983284 2.498965 4.712834 4.525490 1.776459 37 H 9.042144 2.476301 4.854054 4.871675 1.774444 38 H 8.703373 4.031755 2.589335 3.459932 3.477963 39 H 10.522051 4.307733 4.524261 4.585401 3.528864 40 H 13.936274 4.492660 6.144198 4.648945 6.446969 41 H 12.999041 5.794674 6.597300 6.122058 5.549824 42 H 11.818792 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654399 5.370172 5.918747 44 H 11.027711 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837416 5.915393 7.075653 6.690389 46 H 4.597039 5.568314 4.474346 5.998630 3.809708 47 H 2.673509 8.950710 7.707125 9.120085 8.182320 48 H 2.674384 8.044789 6.687120 8.335608 6.072915 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812850 0.000000 39 H 3.147061 4.691987 2.415592 0.000000 40 H 4.946922 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598820 6.649550 8.330698 9.346441 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995446 6.727353 7.455594 9.302919 11.180916 46 H 5.518152 4.924157 4.365726 5.997836 9.479407 47 H 9.726735 8.522572 8.816990 10.741559 13.283001 48 H 7.835588 7.201596 6.436643 8.065926 11.908729 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283887 0.000000 45 H 11.649229 9.215911 2.257408 10.094305 0.000000 46 H 8.466176 7.973150 4.789495 7.416598 4.295727 47 H 13.195578 11.109043 4.704659 11.264528 2.453955 48 H 10.508265 10.125022 6.341304 8.960066 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474488377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3390 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000574 -0.000002509 -0.000001681 2 9 0.000000402 -0.000001887 -0.000000192 3 9 -0.000000208 0.000001118 0.000000316 4 8 -0.000000256 0.000001168 0.000000552 5 7 -0.000000046 -0.000000730 0.000002557 6 7 0.000000038 -0.000000219 -0.000001215 7 7 -0.000000132 0.000000294 0.000003088 8 7 -0.000000051 -0.000000961 0.000004526 9 7 -0.000000400 0.000001924 -0.000000573 10 6 -0.000000081 0.000000019 0.000000192 11 6 0.000000076 -0.000000307 -0.000001319 12 6 0.000000189 -0.000001131 0.000001120 13 6 -0.000000040 0.000000323 0.000000251 14 6 -0.000000088 0.000000882 -0.000002218 15 6 0.000000237 -0.000000833 -0.000001417 16 6 0.000000064 -0.000000573 -0.000000336 17 6 -0.000000281 0.000001575 0.000000574 18 6 0.000000255 -0.000000939 -0.000001369 19 6 0.000000047 -0.000000395 -0.000000071 20 6 -0.000000414 0.000001856 0.000000550 21 6 0.000000155 -0.000001492 0.000003256 22 6 0.000000469 -0.000002262 -0.000001616 23 6 -0.000000142 0.000000845 0.000000403 24 6 0.000000157 -0.000000356 -0.000001174 25 6 -0.000000141 0.000000230 0.000004153 26 6 0.000000223 -0.000001039 -0.000001476 27 6 -0.000000185 0.000000927 -0.000000762 28 6 0.000000110 -0.000000480 -0.000001241 29 6 -0.000000300 0.000001550 -0.000000695 30 6 -0.000000159 0.000000818 -0.000000840 31 6 -0.000000089 0.000001510 -0.000000802 32 1 0.000000290 -0.000001092 -0.000001601 33 1 0.000000174 -0.000001167 0.000001166 34 1 0.000000361 -0.000001973 0.000000815 35 1 -0.000000240 0.000001627 -0.000001948 36 1 -0.000000137 0.000001248 -0.000002199 37 1 0.000000024 0.000000561 -0.000003260 38 1 -0.000000287 0.000001267 0.000001465 39 1 -0.000000479 0.000002355 0.000000663 40 1 0.000000254 -0.000001172 -0.000000216 41 1 -0.000000572 0.000002849 0.000000741 42 1 0.000000373 -0.000002380 0.000002897 43 1 0.000000646 -0.000003044 -0.000001805 44 1 -0.000000386 0.000000994 0.000004989 45 1 0.000000466 -0.000002044 -0.000001782 46 1 -0.000000266 0.000001484 -0.000000626 47 1 0.000000261 -0.000000997 -0.000001492 48 1 -0.000000464 0.000002556 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 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= -1.55D-11 DEPred=-5.76D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.86530212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71572 0.28428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 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-0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000011 0.000004 NO Predicted change in Energy=-6.548517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706910 2.571204 2 9 0 -3.564564 -1.105312 1.741171 3 9 0 -7.000138 -1.093522 -1.430079 4 8 0 -0.861770 0.275485 -1.258433 5 7 0 -2.122302 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818828 2.733225 -0.392180 8 7 0 -3.501156 3.733172 0.724253 9 7 0 8.640340 0.951415 -1.672328 10 6 0 -1.551566 -0.214001 -0.138220 11 6 0 -0.886396 -1.566805 0.263279 12 6 0 -1.423456 0.801867 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802940 -2.518188 -0.931499 15 6 0 0.476647 -1.387762 0.874397 16 6 0 -3.962203 -0.885174 0.468909 17 6 0 -3.505774 -0.253415 -1.770220 18 6 0 2.647600 -0.971233 1.061108 19 6 0 -5.297947 -1.106802 0.179772 20 6 0 -4.837868 -0.462829 -2.111784 21 6 0 -3.127355 2.640803 1.370092 22 6 0 2.399824 -1.308855 2.368513 23 6 0 -5.713307 -0.886414 -1.124682 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675511 3.740230 -0.346810 26 6 0 5.121649 -0.596148 1.253087 27 6 0 4.007545 -0.140620 -0.839272 28 6 0 6.330160 -0.206265 0.701557 29 6 0 5.211346 0.250906 -1.402121 30 6 0 6.381970 0.221140 -0.632894 31 6 0 7.627025 0.623693 -1.206337 32 1 0 -1.531041 -2.011384 1.027986 33 1 0 -0.364666 1.030351 1.166965 34 1 0 -1.837363 0.404579 1.946595 35 1 0 -0.144504 -2.104960 -1.696928 36 1 0 -1.792994 -2.678370 -1.366034 37 1 0 -0.405636 -3.485385 -0.613005 38 1 0 -1.054406 1.230726 -1.320757 39 1 0 -2.797410 0.069852 -2.524665 40 1 0 -5.986398 -1.439285 0.947413 41 1 0 -5.196564 -0.303453 -3.122336 42 1 0 -3.541983 2.262166 2.294077 43 1 0 3.082639 -1.341129 3.205489 44 1 0 -2.695531 4.502741 -1.113360 45 1 0 5.102667 -0.932008 2.284627 46 1 0 3.095834 -0.119921 -1.425684 47 1 0 7.237118 -0.232962 1.296015 48 1 0 5.251787 0.581289 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065154 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802165 7 N 5.923243 4.725796 6.524354 2.776119 1.349364 8 N 7.145674 4.944600 6.338848 4.780481 2.188135 9 N 9.346871 12.839073 15.775455 9.535108 11.078652 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662769 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094625 6.378363 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387511 5.647982 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946705 3.789754 6.065030 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182873 6.602919 25 C 7.064436 5.350642 6.575791 4.015616 2.087523 26 C 4.701109 8.714802 12.425155 6.547426 7.725025 27 C 4.970870 8.057678 11.064636 4.905005 6.688813 28 C 6.075239 9.989727 13.528781 7.469772 8.744367 29 C 6.288261 9.419990 12.285300 6.074865 7.840378 30 C 6.762082 10.311606 13.470139 7.270903 8.800208 31 C 8.186766 11.701664 14.729317 8.496094 10.037668 32 H 2.769124 2.337695 6.065936 3.302333 4.099990 33 H 3.271453 3.889745 7.435385 2.588337 2.072547 34 H 3.395937 2.303301 6.348266 3.352709 2.058610 35 H 4.378570 4.951427 6.934978 2.524533 5.185750 36 H 4.785604 3.907390 5.443362 3.099035 5.164637 37 H 3.825302 4.602795 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850976 3.412642 6.090059 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172390 6.682423 44 H 7.999586 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685982 12.661083 7.041721 7.965052 46 H 4.899611 7.440489 10.142809 3.980823 6.039765 47 H 6.775534 10.845990 14.521418 8.507391 9.647215 48 H 7.111893 9.900012 12.406604 6.233185 8.151592 6 7 8 9 10 6 N 0.000000 7 N 5.084508 0.000000 8 N 6.954658 2.253119 0.000000 9 N 7.606857 10.686806 12.684546 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574492 2.424895 3.605097 10.418726 1.545763 13 C 4.665271 3.410805 4.381636 11.814030 1.533405 14 C 3.019227 5.375894 7.007238 10.087741 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648320 12.914413 2.574927 17 C 5.491363 3.696592 4.702689 12.206117 2.546351 18 C 1.376179 5.981976 7.749329 6.861573 4.432243 19 C 6.845840 5.213176 5.191364 14.210643 3.864400 20 C 6.826389 4.720847 5.237970 13.559325 3.841438 21 C 6.047900 2.196904 1.322915 12.271470 3.592774 22 C 2.313636 6.461955 7.933927 7.770538 4.805819 23 C 7.388279 5.367058 5.445433 14.481185 4.329588 24 C 2.452006 6.698600 8.599577 5.392199 5.541385 25 C 6.393922 1.322884 1.352374 11.729577 4.116152 26 C 3.740934 7.871585 9.663098 4.830547 6.827414 27 C 2.827273 6.511951 8.592524 4.832112 5.603622 28 C 4.874852 8.731716 10.591244 3.508915 7.926341 29 C 4.211898 7.523645 9.620569 3.510231 6.895692 30 C 5.068025 8.580304 10.576030 2.591131 7.960845 31 C 6.462643 9.712730 11.714626 1.162478 9.278423 32 H 3.327776 4.960948 6.080586 10.932834 2.142672 33 H 2.957517 2.728608 4.163989 9.442349 2.158854 34 H 4.052692 3.300425 3.916868 11.098554 2.193349 35 H 2.786644 5.283347 7.156327 9.301372 2.825795 36 H 4.056748 5.498583 6.956651 11.050955 2.763861 37 H 3.253733 6.380986 7.967313 10.130995 3.498647 38 H 3.779312 1.924603 4.053503 9.705139 1.932045 39 H 5.262973 3.549460 4.946781 11.503294 2.706995 40 H 7.578353 6.047561 5.742869 15.050580 4.727331 41 H 7.568411 5.299458 5.827949 13.969149 4.711577 42 H 6.398521 3.226009 2.151714 12.878642 4.001154 43 H 3.357428 7.319014 8.674758 7.741892 5.824660 44 H 7.098073 2.102355 2.148974 11.892281 4.950476 45 H 4.104282 8.276855 9.910825 5.632042 7.117903 46 H 2.445609 5.776026 7.936551 5.652445 4.823354 47 H 5.841744 9.677728 11.461573 3.490392 8.904962 48 H 4.841543 7.667865 9.824821 3.492912 7.224384 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566686 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428063 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562496 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165915 6.696811 8.332074 6.600561 4.727167 27 C 5.215389 5.817230 7.052333 5.366759 4.118163 28 C 7.356754 7.825354 9.435241 7.674175 5.974062 29 C 6.577240 7.084476 8.321760 6.637846 5.503194 30 C 7.538502 7.999580 9.435857 7.695194 6.303438 31 C 8.912710 9.321941 10.734796 9.000626 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912436 6.384237 5.611314 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352771 6.869966 8.599346 6.909098 4.857625 46 H 4.561165 5.220538 6.206717 4.603949 3.709169 47 H 8.296816 8.726552 10.419211 8.650237 6.871338 48 H 7.040630 7.519357 8.571965 6.966058 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287336 6.818531 4.491422 4.968083 22 C 6.653074 7.288289 1.372840 8.005441 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261214 9.159366 25 C 4.869839 4.320258 7.246766 5.536080 5.045456 26 C 9.122217 9.148239 2.509674 10.487172 10.513426 27 C 8.110647 7.571615 2.480084 9.410853 8.942284 28 C 10.317353 10.141868 3.778320 11.674592 11.519790 29 C 9.431089 8.739452 3.759510 10.714056 10.099492 30 C 10.461349 9.964246 4.270470 11.783222 11.337535 31 C 11.806496 11.181525 5.699103 13.113765 12.544876 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618189 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121120 35 H 4.555607 3.838193 4.085088 5.574612 4.989625 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536607 4.625541 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779954 7.091263 4.347832 5.340087 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756532 4.869187 7.952468 6.317574 5.499395 45 H 9.245048 9.539787 2.743336 10.612905 10.879467 46 H 7.347856 6.611941 2.666417 8.602732 7.970693 47 H 11.248745 11.171926 4.654449 12.614969 12.548753 48 H 9.771327 8.822306 4.627364 10.999172 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812725 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589197 7.940995 0.000000 26 C 8.862145 3.026626 11.096590 1.402549 9.064191 27 C 7.970220 3.773517 9.753596 1.402124 7.743821 28 C 9.899359 4.409307 12.200116 2.423994 9.888175 29 C 9.106630 4.955320 10.987197 2.424555 8.688589 30 C 10.014688 5.216016 12.155832 2.801069 9.721307 31 C 11.241147 6.621022 13.425779 4.229721 10.797862 32 H 4.930324 4.212156 4.836413 5.685530 6.023366 33 H 3.204257 3.815496 6.126466 4.642677 3.869750 34 H 2.645209 4.589948 5.111003 6.037922 4.133856 35 H 6.389544 4.861605 5.729213 4.885453 6.511149 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990751 4.636523 5.931933 5.352015 7.578437 38 H 3.677785 5.656138 5.121141 5.612102 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999991 8.506777 2.161903 9.977062 6.282068 41 H 5.756056 9.426843 2.144175 9.832055 5.514583 42 H 1.081217 6.932734 5.129924 8.201117 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461402 44 H 3.133818 8.477071 6.176576 8.506079 1.081399 45 H 9.018570 2.730278 11.340669 2.164135 9.447451 46 H 7.359758 4.036574 8.847547 2.145799 7.026604 47 H 10.755756 5.070228 13.190916 3.407444 10.804875 48 H 9.430150 5.897186 11.140174 3.408207 8.785219 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722987 4.950999 6.823967 6.188671 7.029326 34 H 7.064720 6.497789 8.284424 7.805243 8.616546 35 H 6.221855 4.672657 7.160939 5.858511 7.009834 36 H 7.681650 6.353260 8.739100 7.592282 8.704866 37 H 6.510060 5.542096 7.606027 6.792133 7.733714 38 H 6.935835 5.266476 7.790155 6.342422 7.536054 39 H 8.799231 7.013720 9.684900 8.089071 9.373511 40 H 11.144193 10.235120 12.380565 11.565748 12.578987 41 H 11.211401 9.484436 12.144832 10.563666 11.854744 42 H 9.182164 8.519779 10.299926 9.712251 10.545985 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628450 8.158870 10.340782 8.982216 10.048084 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346560 3.260658 0.000000 34 H 9.978158 2.602798 1.779958 0.000000 35 H 8.251236 3.058822 4.252120 4.736963 0.000000 36 H 9.983280 2.498965 4.712835 4.525490 1.776459 37 H 9.042136 2.476301 4.854054 4.871675 1.774444 38 H 8.703381 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528862 40 H 13.936277 4.492661 6.144199 4.648946 6.446967 41 H 12.999042 5.794675 6.597300 6.122059 5.549821 42 H 11.818808 4.889796 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654397 5.370170 5.918748 44 H 11.027730 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837418 5.915383 7.075645 6.690397 46 H 4.597039 5.568312 4.474373 5.998650 3.809691 47 H 2.673509 8.950711 7.707122 9.120083 8.182324 48 H 2.674384 8.044788 6.687144 8.335626 6.072902 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392517 7.163947 4.507652 5.346111 4.635668 43 H 6.816072 5.598821 6.649548 8.330697 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098188 45 H 7.995452 6.727364 7.455587 9.302916 11.180915 46 H 5.518139 4.924134 4.365748 5.997842 9.479412 47 H 9.726739 8.522576 8.816986 10.741557 13.283001 48 H 7.835577 7.201576 6.436662 8.065931 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778465 4.165007 9.283885 0.000000 45 H 11.649227 9.215900 2.257406 10.094291 0.000000 46 H 8.466178 7.973178 4.789497 7.416635 4.295727 47 H 13.195576 11.109041 4.704659 11.264523 2.453955 48 H 10.508268 10.125052 6.341306 8.960105 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472967301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1471 483. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000530 -0.000002519 -0.000001762 2 9 0.000000351 -0.000001855 -0.000000375 3 9 -0.000000245 0.000001113 0.000000319 4 8 -0.000000235 0.000001180 0.000000503 5 7 0.000000100 -0.000000816 0.000002443 6 7 0.000000081 -0.000000177 -0.000001203 7 7 -0.000000233 0.000000276 0.000003138 8 7 -0.000000025 -0.000000813 0.000004348 9 7 -0.000000328 0.000001958 -0.000000603 10 6 -0.000000004 0.000000064 0.000000178 11 6 0.000000120 -0.000000301 -0.000001264 12 6 0.000000155 -0.000001043 0.000001145 13 6 -0.000000094 0.000000329 0.000000163 14 6 -0.000000072 0.000000853 -0.000002240 15 6 0.000000212 -0.000000874 -0.000001336 16 6 0.000000150 -0.000000644 0.000000049 17 6 -0.000000320 0.000001584 0.000000486 18 6 0.000000226 -0.000000984 -0.000001364 19 6 0.000000085 -0.000000401 0.000000024 20 6 -0.000000366 0.000001870 0.000000525 21 6 0.000000195 -0.000001526 0.000003254 22 6 0.000000499 -0.000002236 -0.000001635 23 6 -0.000000178 0.000000875 0.000000241 24 6 0.000000109 -0.000000351 -0.000001219 25 6 -0.000000185 0.000000230 0.000004269 26 6 0.000000295 -0.000001051 -0.000001452 27 6 -0.000000126 0.000000975 -0.000000832 28 6 0.000000151 -0.000000448 -0.000001358 29 6 -0.000000215 0.000001555 -0.000000598 30 6 -0.000000103 0.000000858 -0.000000913 31 6 -0.000000380 0.000001406 -0.000000668 32 1 0.000000273 -0.000001080 -0.000001602 33 1 0.000000173 -0.000001183 0.000001166 34 1 0.000000348 -0.000002003 0.000000821 35 1 -0.000000237 0.000001639 -0.000001950 36 1 -0.000000155 0.000001253 -0.000002203 37 1 0.000000015 0.000000568 -0.000003253 38 1 -0.000000294 0.000001224 0.000001497 39 1 -0.000000475 0.000002343 0.000000683 40 1 0.000000224 -0.000001178 -0.000000199 41 1 -0.000000572 0.000002840 0.000000762 42 1 0.000000327 -0.000002403 0.000002992 43 1 0.000000656 -0.000003040 -0.000001800 44 1 -0.000000382 0.000000967 0.000005004 45 1 0.000000461 -0.000002076 -0.000001773 46 1 -0.000000261 0.000001501 -0.000000606 47 1 0.000000239 -0.000001024 -0.000001496 48 1 -0.000000486 0.000002568 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005004 RMS 0.000001362 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 0.000000017 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 5.46D-12 DEPred=-6.55D-12 R=-8.33D-01 Trust test=-8.33D-01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.04361654D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 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-0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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 0.000024 0.000004 NO Predicted change in Energy=-3.425484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706925 2.571204 2 9 0 -3.564562 -1.105300 1.741177 3 9 0 -7.000142 -1.093519 -1.430066 4 8 0 -0.861770 0.275470 -1.258442 5 7 0 -2.122291 2.034147 0.721347 6 7 0 1.547170 -1.025372 0.236490 7 7 0 -1.818818 2.733217 -0.392200 8 7 0 -3.501135 3.733181 0.724236 9 7 0 8.640329 0.951448 -1.672316 10 6 0 -1.551565 -0.214007 -0.138225 11 6 0 -0.886399 -1.566810 0.263282 12 6 0 -1.423450 0.801867 1.019779 13 6 0 -3.028293 -0.454902 -0.473744 14 6 0 -0.802945 -2.518200 -0.931491 15 6 0 0.476645 -1.387768 0.874400 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505777 -0.253425 -1.770219 18 6 0 2.647597 -0.971239 1.061109 19 6 0 -5.297948 -1.106794 0.179782 20 6 0 -4.837872 -0.462837 -2.111780 21 6 0 -3.127336 2.640814 1.370079 22 6 0 2.399823 -1.308869 2.368513 23 6 0 -5.713310 -0.886413 -1.124673 24 6 0 3.942189 -0.567592 0.494662 25 6 0 -2.675495 3.740228 -0.346832 26 6 0 5.121651 -0.596182 1.253079 27 6 0 4.007533 -0.140578 -0.839257 28 6 0 6.330160 -0.206290 0.701551 29 6 0 5.211332 0.250956 -1.402104 30 6 0 6.381962 0.221157 -0.632887 31 6 0 7.627015 0.623719 -1.206327 32 1 0 -1.531045 -2.011384 1.027991 33 1 0 -0.364658 1.030347 1.166952 34 1 0 -1.837357 0.404585 1.946588 35 1 0 -0.144506 -2.104979 -1.696921 36 1 0 -1.792999 -2.678379 -1.366028 37 1 0 -0.405648 -3.485398 -0.612991 38 1 0 -1.054404 1.230712 -1.320771 39 1 0 -2.797413 0.069835 -2.524668 40 1 0 -5.986399 -1.439271 0.947426 41 1 0 -5.196570 -0.303467 -3.122332 42 1 0 -3.541962 2.262185 2.294069 43 1 0 3.082640 -1.341143 3.205488 44 1 0 -2.695515 4.502735 -1.113386 45 1 0 5.102675 -0.932077 2.284607 46 1 0 3.095817 -0.119854 -1.425660 47 1 0 7.237123 -0.233014 1.296000 48 1 0 5.251767 0.581371 -2.434631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065165 3.602267 6.180963 2.932818 0.000000 6 N 2.560107 5.329190 8.708536 3.119295 4.802154 7 N 5.923255 4.725795 6.524354 2.776119 1.349364 8 N 7.145685 4.944603 6.338857 4.780484 2.188135 9 N 9.346870 12.839062 15.775453 9.535099 11.078621 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389613 3.834599 12 C 3.662779 2.956698 6.379163 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094626 6.378365 2.813353 5.019603 15 C 1.747746 4.142758 7.829399 3.017736 4.299697 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387512 5.647975 19 C 6.529318 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946714 3.789757 6.065038 4.199615 1.341273 22 C 1.711199 6.000740 10.140756 5.128638 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628515 11.122760 5.182870 6.602904 25 C 7.064447 5.350642 6.575795 4.015617 2.087523 26 C 4.701109 8.714800 12.425156 6.547430 7.725029 27 C 4.970869 8.057664 11.064632 4.904990 6.688771 28 C 6.075239 9.989723 13.528782 7.469774 8.744363 29 C 6.288260 9.419977 12.285296 6.074850 7.840335 30 C 6.762081 10.311596 13.470137 7.270896 8.800183 31 C 8.186765 11.701653 14.729315 8.496085 10.037640 32 H 2.769123 2.337693 6.065933 3.302333 4.099990 33 H 3.271465 3.889743 7.435385 2.588338 2.072547 34 H 3.395947 2.303299 6.348265 3.352709 2.058610 35 H 4.378564 4.951430 6.934985 2.524534 5.185751 36 H 4.785600 3.907395 5.443365 3.099031 5.164636 37 H 3.825293 4.602794 7.062298 3.843018 5.932343 38 H 5.198622 4.597105 6.384810 0.976462 2.440520 39 H 6.457122 4.490757 4.496051 2.322140 3.853690 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350055 5.192312 2.596309 4.753919 5.448806 42 H 5.850985 3.412647 6.090069 4.873479 2.130944 43 H 2.446808 6.810662 11.100098 6.172396 6.682428 44 H 7.999597 6.352467 7.067401 4.610144 3.128699 45 H 4.432395 8.685984 12.661084 7.041731 7.965074 46 H 4.899610 7.440471 10.142803 3.980796 6.039703 47 H 6.775535 10.845988 14.521420 8.507396 9.647221 48 H 7.111892 9.899994 12.406599 6.233164 8.151533 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686775 12.684504 0.000000 10 C 3.225040 2.970195 4.486085 10.372388 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574482 2.424895 3.605098 10.418704 1.545763 13 C 4.665268 3.410804 4.381641 11.814023 1.533405 14 C 3.019231 5.375893 7.007241 10.087751 2.549315 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648325 12.914405 2.574927 17 C 5.491362 3.696593 4.702697 12.206113 2.546351 18 C 1.376179 5.981971 7.749320 6.861572 4.432241 19 C 6.845837 5.213175 5.191371 14.210637 3.864400 20 C 6.826388 4.720848 5.237979 13.559323 3.841439 21 C 6.047888 2.196904 1.322916 12.271433 3.592776 22 C 2.313636 6.461961 7.933929 7.770537 4.805822 23 C 7.388277 5.367058 5.445442 14.481181 4.329588 24 C 2.452006 6.698587 8.599559 5.392198 5.541381 25 C 6.393912 1.322885 1.352374 11.729538 4.116153 26 C 3.740933 7.871592 9.663100 4.830547 6.827415 27 C 2.827275 6.511907 8.592475 4.832112 5.603607 28 C 4.874851 8.731715 10.591237 3.508915 7.926340 29 C 4.211899 7.523599 9.620514 3.510231 6.895677 30 C 5.068025 8.580279 10.575997 2.591131 7.960836 31 C 6.462643 9.712701 11.714587 1.162479 9.278414 32 H 3.327777 4.960947 6.080588 10.932835 2.142672 33 H 2.957503 2.728609 4.163988 9.442323 2.158854 34 H 4.052682 3.300425 3.916868 11.098532 2.193348 35 H 2.786646 5.283348 7.156331 9.301381 2.825796 36 H 4.056751 5.498580 6.956654 11.050964 2.763860 37 H 3.253743 6.380986 7.967315 10.131015 3.498647 38 H 3.779307 1.924603 4.053505 9.705124 1.932045 39 H 5.262972 3.549461 4.946788 11.503291 2.706995 40 H 7.578351 6.047560 5.742875 15.050573 4.727331 41 H 7.568412 5.299460 5.827960 13.969149 4.711577 42 H 6.398509 3.226009 2.151714 12.878604 4.001157 43 H 3.357428 7.319021 8.674760 7.741889 5.824663 44 H 7.098063 2.102355 2.148974 11.892241 4.950476 45 H 4.104279 8.276881 9.910850 5.632042 7.117911 46 H 2.445612 5.775959 7.936480 5.652445 4.823331 47 H 5.841743 9.677739 11.461579 3.490392 8.904965 48 H 4.841545 7.667799 9.824746 3.492912 7.224364 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485576 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823003 20 C 4.740656 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604574 6.108637 5.428061 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562485 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211852 6.558673 6.141965 26 C 6.165913 6.696814 8.332075 6.600557 4.727166 27 C 5.215391 5.817198 7.052323 5.366777 4.118164 28 C 7.356753 7.825351 9.435241 7.674174 5.974061 29 C 6.577242 7.084444 8.321750 6.637864 5.503195 30 C 7.538503 7.999561 9.435852 7.695202 6.303438 31 C 8.912710 9.321920 10.734790 9.000635 7.713839 32 H 1.094529 2.815319 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761203 1.090013 2.831087 4.230369 3.117166 35 H 2.163891 4.179223 3.540501 1.090952 2.740786 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010182 1.093050 2.718607 38 H 3.219251 2.407961 2.730382 3.777448 3.744239 39 H 3.755430 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710979 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912443 6.384241 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869982 8.599352 6.909083 4.857623 46 H 4.561168 5.220490 6.206701 4.603979 3.709171 47 H 8.296814 8.726557 10.419213 8.650231 6.871337 48 H 7.040632 7.519314 8.571951 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287343 6.818522 4.491429 4.968091 22 C 6.653073 7.288291 1.372841 8.005440 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791058 1.469612 9.261211 9.159366 25 C 4.869841 4.320262 7.246760 5.536082 5.045461 26 C 9.122217 9.148242 2.509674 10.487171 10.513428 27 C 8.110637 7.571609 2.480084 9.410845 8.942280 28 C 10.317351 10.141870 3.778319 11.674590 11.519791 29 C 9.431078 8.739445 3.759510 10.714048 10.099488 30 C 10.461342 9.964243 4.270470 11.783217 11.337533 31 C 11.806488 11.181521 5.699102 13.113759 12.544874 32 H 2.737053 3.849671 4.306280 3.965766 4.815731 33 H 4.135068 4.487947 3.618181 5.466189 5.743633 34 H 2.891705 4.126895 4.774073 4.169121 5.121119 35 H 4.555611 3.838198 4.085087 5.574617 4.989632 36 H 3.359771 2.996228 5.340807 4.140541 3.838753 37 H 4.536607 4.625541 4.294871 5.497350 5.570175 38 H 4.016867 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662462 4.779963 7.091252 4.347841 5.340096 43 H 7.571431 8.327546 2.219110 8.913140 9.580149 44 H 5.756533 4.869190 7.952462 6.317575 5.499399 45 H 9.245051 9.539792 2.743335 10.612907 10.879471 46 H 7.347841 6.611929 2.666417 8.602721 7.970686 47 H 11.248746 11.171930 4.654449 12.614969 12.548757 48 H 9.771313 8.822296 4.627364 10.999162 10.148666 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035115 8.843289 0.000000 24 C 7.812708 2.537656 9.795537 0.000000 25 C 2.088218 7.656718 5.589201 7.940980 0.000000 26 C 8.862146 3.026626 11.096591 1.402549 9.064196 27 C 7.970174 3.773516 9.753591 1.402124 7.743772 28 C 9.899352 4.409307 12.200116 2.423994 9.888172 29 C 9.106580 4.955319 10.987192 2.424555 8.688536 30 C 10.014658 5.216015 12.155829 2.801069 9.721277 31 C 11.241113 6.621021 13.425776 4.229720 10.797828 32 H 4.930326 4.212156 4.836410 5.685531 6.023366 33 H 3.204255 3.815499 6.126466 4.642662 3.869750 34 H 2.645209 4.589950 5.111002 6.037910 4.133856 35 H 6.389548 4.861600 5.729219 4.885455 6.511152 36 H 6.128667 5.779457 4.317202 6.388269 6.558665 37 H 6.990753 4.636520 5.931932 5.352025 7.578438 38 H 3.677786 5.656145 5.121140 5.612097 3.142319 39 H 4.678444 7.270167 3.372959 7.412483 4.269616 40 H 4.999997 8.506775 2.161903 9.977058 6.282070 41 H 5.756064 9.426845 2.144175 9.832055 5.514589 42 H 1.081217 6.932732 5.129934 8.201098 3.147972 43 H 7.601875 1.080651 9.814571 2.947165 8.461408 44 H 3.133818 8.477076 6.176579 8.506065 1.081398 45 H 9.018592 2.730279 11.340671 2.164135 9.447478 46 H 7.359693 4.036572 8.847538 2.145799 7.026532 47 H 10.755761 5.070229 13.190918 3.407444 10.804885 48 H 9.430084 5.897185 11.140166 3.408207 8.785145 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136968 8.072390 7.515530 8.387994 33 H 5.722990 4.950960 6.823963 6.188632 7.029303 34 H 7.064721 6.497759 8.284420 7.805213 8.616527 35 H 6.221847 4.672675 7.160935 5.858528 7.009841 36 H 7.681644 6.353275 8.739098 7.592297 8.704873 37 H 6.510056 5.542128 7.606029 6.792165 7.733731 38 H 6.935842 5.266451 7.790157 6.342396 7.536042 39 H 8.799235 7.013714 9.684902 8.089064 9.373509 40 H 11.144192 10.235112 12.380563 11.565740 12.578982 41 H 11.211404 9.484433 12.144835 10.563664 11.854745 42 H 9.182163 8.519735 10.299916 9.712203 10.545954 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628457 8.158821 10.340779 8.982161 10.048054 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346535 3.260658 0.000000 34 H 9.978138 2.602797 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736962 0.000000 36 H 9.983288 2.498966 4.712833 4.525490 1.776459 37 H 9.042155 2.476300 4.854053 4.871674 1.774445 38 H 8.703366 4.031755 2.589337 3.459933 3.477964 39 H 10.522050 4.307731 4.524262 4.585401 3.528867 40 H 13.936271 4.492659 6.144198 4.648944 6.446972 41 H 12.999042 5.794672 6.597301 6.122058 5.549828 42 H 11.818773 4.889798 3.589300 2.545015 6.822230 43 H 6.631451 5.145561 4.654402 5.370173 5.918743 44 H 11.027694 6.955230 4.763435 5.186011 7.107042 45 H 4.580329 6.837414 5.915403 7.075660 6.690379 46 H 4.597039 5.568316 4.474315 5.998608 3.809724 47 H 2.673509 8.950710 7.707128 9.120087 8.182315 48 H 2.674384 8.044792 6.687093 8.335587 6.072928 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812850 0.000000 39 H 3.147058 4.691986 2.415592 0.000000 40 H 4.946924 6.145431 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507654 5.346118 4.635677 43 H 6.816070 5.598818 6.649555 8.330701 9.346440 44 H 7.242013 8.324911 3.666386 4.653246 7.098190 45 H 7.995439 6.727343 7.455604 9.302922 11.180916 46 H 5.518164 4.924183 4.365704 5.997831 9.479402 47 H 9.726732 8.522570 8.816995 10.741562 13.283000 48 H 7.835600 7.201620 6.436623 8.065921 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217531 0.000000 43 H 10.472028 7.596052 0.000000 44 H 5.778470 4.165007 9.283892 0.000000 45 H 11.649231 9.215918 2.257410 10.094320 0.000000 46 H 8.466173 7.973118 4.789494 7.416561 4.295727 47 H 13.195580 11.109043 4.704660 11.264535 2.453956 48 H 10.508264 10.124989 6.341302 8.960026 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475788028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3641 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2307 1072. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000002509 -0.000001658 2 9 0.000000355 -0.000001888 -0.000000217 3 9 -0.000000296 0.000001108 0.000000279 4 8 -0.000000312 0.000001193 0.000000572 5 7 -0.000000023 -0.000000707 0.000002700 6 7 -0.000000017 -0.000000256 -0.000001158 7 7 -0.000000297 0.000000257 0.000003063 8 7 -0.000000005 -0.000001055 0.000004413 9 7 -0.000000412 0.000001914 -0.000000577 10 6 -0.000000131 -0.000000017 0.000000232 11 6 0.000000113 -0.000000285 -0.000001368 12 6 0.000000191 -0.000001160 0.000001060 13 6 -0.000000047 0.000000316 0.000000287 14 6 -0.000000105 0.000000926 -0.000002179 15 6 0.000000286 -0.000000821 -0.000001475 16 6 0.000000173 -0.000000544 -0.000000307 17 6 -0.000000245 0.000001588 0.000000590 18 6 0.000000327 -0.000000915 -0.000001325 19 6 -0.000000057 -0.000000399 -0.000000158 20 6 -0.000000415 0.000001862 0.000000497 21 6 0.000000177 -0.000001535 0.000003214 22 6 0.000000419 -0.000002274 -0.000001665 23 6 -0.000000025 0.000000836 0.000000547 24 6 0.000000120 -0.000000384 -0.000001189 25 6 -0.000000072 0.000000426 0.000004142 26 6 0.000000267 -0.000001006 -0.000001517 27 6 -0.000000157 0.000000928 -0.000000743 28 6 0.000000073 -0.000000424 -0.000001448 29 6 -0.000000143 0.000001544 -0.000000604 30 6 -0.000000085 0.000000829 -0.000000853 31 6 -0.000000250 0.000001472 -0.000000714 32 1 0.000000308 -0.000001128 -0.000001593 33 1 0.000000197 -0.000001151 0.000001159 34 1 0.000000368 -0.000001974 0.000000837 35 1 -0.000000240 0.000001622 -0.000001952 36 1 -0.000000154 0.000001231 -0.000002214 37 1 0.000000044 0.000000546 -0.000003279 38 1 -0.000000271 0.000001239 0.000001492 39 1 -0.000000483 0.000002367 0.000000635 40 1 0.000000278 -0.000001168 -0.000000206 41 1 -0.000000561 0.000002852 0.000000749 42 1 0.000000374 -0.000002385 0.000002914 43 1 0.000000648 -0.000003039 -0.000001798 44 1 -0.000000404 0.000001004 0.000005000 45 1 0.000000454 -0.000002054 -0.000001741 46 1 -0.000000289 0.000001482 -0.000000641 47 1 0.000000223 -0.000001006 -0.000001480 48 1 -0.000000487 0.000002543 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001363 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 0.000000043 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= -1.14D-11 DEPred=-3.43D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.25458067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 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 0.000463 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.057880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706877 2.571206 2 9 0 -3.564571 -1.105338 1.741160 3 9 0 -7.000128 -1.093526 -1.430109 4 8 0 -0.861770 0.275514 -1.258413 5 7 0 -2.122326 2.034144 0.721391 6 7 0 1.547181 -1.025366 0.236484 7 7 0 -1.818847 2.733239 -0.392138 8 7 0 -3.501203 3.733151 0.724284 9 7 0 8.640361 0.951347 -1.672355 10 6 0 -1.551568 -0.213990 -0.138210 11 6 0 -0.886390 -1.566794 0.263275 12 6 0 -1.423471 0.801867 1.019810 13 6 0 -3.028291 -0.454893 -0.473744 14 6 0 -0.802929 -2.518164 -0.931512 15 6 0 0.476652 -1.387748 0.874394 16 6 0 -3.962204 -0.885185 0.468898 17 6 0 -3.505767 -0.253393 -1.770220 18 6 0 2.647606 -0.971219 1.061106 19 6 0 -5.297946 -1.106818 0.179751 20 6 0 -4.837858 -0.462810 -2.111793 21 6 0 -3.127396 2.640779 1.370114 22 6 0 2.399825 -1.308826 2.368515 23 6 0 -5.713299 -0.886415 -1.124702 24 6 0 3.942201 -0.567592 0.494654 25 6 0 -2.675541 3.740235 -0.346767 26 6 0 5.121646 -0.596082 1.253102 27 6 0 4.007569 -0.140701 -0.839303 28 6 0 6.330159 -0.206217 0.701566 29 6 0 5.211373 0.250807 -1.402157 30 6 0 6.381985 0.221105 -0.632910 31 6 0 7.627044 0.623641 -1.206358 32 1 0 -1.531030 -2.011386 1.027978 33 1 0 -0.364684 1.030359 1.166992 34 1 0 -1.837379 0.404568 1.946612 35 1 0 -0.144503 -2.104921 -1.696942 36 1 0 -1.792984 -2.678353 -1.366045 37 1 0 -0.405612 -3.485360 -0.613032 38 1 0 -1.054409 1.230756 -1.320725 39 1 0 -2.797402 0.069889 -2.524657 40 1 0 -5.986398 -1.439316 0.947385 41 1 0 -5.196550 -0.303422 -3.122345 42 1 0 -3.542032 2.262126 2.294089 43 1 0 3.082638 -1.341095 3.205491 44 1 0 -2.695562 4.502756 -1.113307 45 1 0 5.102653 -0.931873 2.284664 46 1 0 3.095867 -0.120051 -1.425730 47 1 0 7.237107 -0.232862 1.296041 48 1 0 5.251825 0.581126 -2.434715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602942 4.267239 6.291517 0.000000 5 N 5.065132 3.602270 6.180956 2.932815 0.000000 6 N 2.560107 5.329207 8.708539 3.119303 4.802189 7 N 5.923218 4.725801 6.524353 2.776120 1.349364 8 N 7.145653 4.944596 6.338824 4.780475 2.188135 9 N 9.346873 12.839097 15.775458 9.535124 11.078714 10 C 3.854537 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389611 3.834600 12 C 3.662747 2.956702 6.379162 2.404757 1.447742 13 C 5.009912 2.369911 4.134969 2.417233 2.905929 14 C 3.915669 4.094621 6.378359 2.813355 5.019602 15 C 1.747746 4.142768 7.829403 3.017728 4.299703 16 C 5.223072 1.351011 3.588678 3.734102 3.459969 17 C 6.249379 3.613731 3.609994 2.744523 3.654430 18 C 2.535797 6.250728 9.964932 4.387509 5.647996 19 C 6.529322 2.332935 2.342915 4.864033 4.499286 20 C 7.394558 4.108449 2.353275 4.133117 4.651433 21 C 5.946686 3.789748 6.065009 4.199607 1.341273 22 C 1.711199 6.000750 10.140760 5.128620 5.859890 23 C 7.488705 3.588610 1.338692 4.990520 4.983253 24 C 3.976587 7.628537 11.122764 5.182877 6.602948 25 C 7.064412 5.350644 6.575783 4.015614 2.087524 26 C 4.701110 8.714810 12.425155 6.547416 7.725020 27 C 4.970871 8.057706 11.064643 4.905033 6.688896 28 C 6.075239 9.989738 13.528781 7.469768 8.744376 29 C 6.288262 9.420020 12.285307 6.074894 7.840465 30 C 6.762083 10.311627 13.470142 7.270915 8.800259 31 C 8.186767 11.701687 14.729320 8.496108 10.037726 32 H 2.769125 2.337699 6.065945 3.302334 4.099992 33 H 3.271428 3.889749 7.435384 2.588335 2.072547 34 H 3.395919 2.303307 6.348268 3.352708 2.058611 35 H 4.378585 4.951421 6.934963 2.524529 5.185747 36 H 4.785612 3.907380 5.443356 3.099045 5.164638 37 H 3.825322 4.602797 7.062303 3.843016 5.932344 38 H 5.198589 4.597107 6.384812 0.976462 2.440516 39 H 6.457111 4.490758 4.496051 2.322138 3.853681 40 H 6.932524 2.570382 2.607623 5.836780 5.200677 41 H 8.350050 5.192312 2.596309 4.753916 5.448795 42 H 5.850962 3.412631 6.090031 4.873469 2.130943 43 H 2.446806 6.810671 11.100102 6.172376 6.682413 44 H 7.999561 6.352470 7.067391 4.610143 3.128700 45 H 4.432396 8.685981 12.661081 7.041699 7.965011 46 H 4.899613 7.440526 10.142819 3.980874 6.039886 47 H 6.775534 10.845995 14.521415 8.507379 9.647203 48 H 7.111894 9.900047 12.406613 6.233228 8.151709 6 7 8 9 10 6 N 0.000000 7 N 5.084528 0.000000 8 N 6.954682 2.253118 0.000000 9 N 7.606856 10.686867 12.684631 0.000000 10 C 3.225054 2.970199 4.486078 10.372417 0.000000 11 C 2.493216 4.448520 5.927832 10.042245 1.560042 12 C 3.574515 2.424895 3.605097 10.418772 1.545763 13 C 4.665277 3.410807 4.381624 11.814043 1.533404 14 C 3.019218 5.375895 7.007230 10.087719 2.549315 15 C 1.297799 4.884256 6.486098 8.865858 2.552793 16 C 5.516067 4.292827 4.648309 12.914428 2.574927 17 C 5.491364 3.696590 4.702669 12.206121 2.546351 18 C 1.376179 5.981984 7.749348 6.861573 4.432247 19 C 6.845846 5.213178 5.191348 14.210656 3.864400 20 C 6.826390 4.720845 5.237945 13.559327 3.841438 21 C 6.047925 2.196903 1.322916 12.271548 3.592768 22 C 2.313635 6.461942 7.933924 7.770540 4.805813 23 C 7.388282 5.367057 5.445411 14.481190 4.329587 24 C 2.452006 6.698624 8.599615 5.392199 5.541395 25 C 6.393944 1.322884 1.352374 11.729651 4.116152 26 C 3.740936 7.871572 9.663096 4.830548 6.827410 27 C 2.827271 6.512036 8.592624 4.832112 5.603652 28 C 4.874853 8.731718 10.591261 3.508915 7.926343 29 C 4.211896 7.523736 9.620678 3.510231 6.895722 30 C 5.068025 8.580352 10.576098 2.591131 7.960861 31 C 6.462643 9.712786 11.714704 1.162478 9.278442 32 H 3.327774 4.960951 6.080585 10.932831 2.142673 33 H 2.957546 2.728604 4.163991 9.442403 2.158854 34 H 4.052714 3.300425 3.916869 11.098599 2.193349 35 H 2.786640 5.283345 7.156315 9.301355 2.825791 36 H 4.056743 5.498591 6.956642 11.050938 2.763864 37 H 3.253712 6.380988 7.967308 10.130950 3.498647 38 H 3.779319 1.924603 4.053498 9.705167 1.932046 39 H 5.262973 3.549456 4.946760 11.503295 2.706995 40 H 7.578360 6.047563 5.742855 15.050594 4.727330 41 H 7.568410 5.299454 5.827922 13.969145 4.711576 42 H 6.398549 3.226009 2.151714 12.878723 4.001146 43 H 3.357428 7.318996 8.674752 7.741896 5.824652 44 H 7.098093 2.102356 2.148974 11.892358 4.950477 45 H 4.104287 8.276804 9.910780 5.632042 7.117889 46 H 2.445605 5.776157 7.936690 5.652444 4.823400 47 H 5.841746 9.677708 11.461565 3.490394 8.904957 48 H 4.841540 7.667993 9.824969 3.492912 7.224424 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157136 3.097550 1.394962 3.822144 4.485582 17 C 3.566688 3.637828 1.396221 3.624631 4.913289 18 C 3.671562 4.440632 5.902386 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840659 5.823009 20 C 4.740657 4.802539 2.440860 4.679551 6.165781 21 C 4.893962 2.531337 3.604555 6.108627 5.428069 22 C 3.911239 4.570736 6.186444 4.755030 2.436640 23 C 5.068378 5.084471 2.796288 5.177998 6.524050 24 C 4.936318 5.562522 7.038342 5.324936 3.581464 25 C 5.633628 3.474077 4.211846 6.558670 6.141968 26 C 6.165917 6.696809 8.332071 6.600570 4.727168 27 C 5.215386 5.817296 7.052353 5.366724 4.118162 28 C 7.356755 7.825363 9.435242 7.674177 5.974063 29 C 6.577237 7.084543 8.321781 6.637811 5.503192 30 C 7.538502 7.999620 9.435869 7.695178 6.303438 31 C 8.912709 9.321985 10.734809 9.000607 7.713839 32 H 1.094529 2.815320 2.630519 2.150944 2.107914 33 H 2.798943 1.093116 3.463061 4.145817 2.576956 34 H 2.761208 1.090013 2.831090 4.230372 3.117176 35 H 2.163892 4.179224 3.540486 1.090952 2.740792 36 H 2.170751 4.235655 2.695545 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718603 38 H 3.219250 2.407957 2.730384 3.777450 3.744230 39 H 3.755432 3.871269 2.129542 3.635114 4.939402 40 H 5.147265 5.084137 3.426236 5.618052 6.463668 41 H 5.624590 5.710974 3.426277 5.385975 7.023881 42 H 5.083037 2.871314 3.912419 6.384227 5.611322 43 H 4.945782 5.447432 7.187878 5.796372 3.496763 44 H 6.481320 4.457014 5.009793 7.273817 6.979393 45 H 6.352777 6.869935 8.599336 6.909126 4.857630 46 H 4.561160 5.220634 6.206747 4.603891 3.709166 47 H 8.296818 8.726545 10.419206 8.650248 6.871339 48 H 7.040624 7.519444 8.571993 6.966008 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636844 6.811437 0.000000 19 C 1.384533 2.782557 7.995434 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733835 4.287318 6.818553 4.491407 4.968061 22 C 6.653077 7.288284 1.372840 8.005446 8.554119 23 C 2.367677 2.385500 8.642319 1.386612 1.385708 24 C 7.910825 7.791059 1.469612 9.261223 9.159366 25 C 4.869838 4.320249 7.246779 5.536077 5.045445 26 C 9.122220 9.148233 2.509675 10.487174 10.513420 27 C 8.110668 7.571627 2.480084 9.410869 8.942291 28 C 10.317358 10.141864 3.778320 11.674596 11.519785 29 C 9.431110 8.739463 3.759510 10.714073 10.099499 30 C 10.461363 9.964250 4.270471 11.783234 11.337536 31 C 11.806511 11.181530 5.699103 13.113777 12.544878 32 H 2.737061 3.849680 4.306279 3.965777 4.815741 33 H 4.135069 4.487943 3.618206 5.466191 5.743629 34 H 2.891710 4.126896 4.774096 4.169126 5.121120 35 H 4.555596 3.838179 4.085092 5.574599 4.989610 36 H 3.359759 2.996234 5.340805 4.140527 3.838754 37 H 4.536610 4.625544 4.294855 5.497354 5.570179 38 H 4.016868 2.900672 4.922065 5.071813 4.220005 39 H 3.351164 1.084190 6.602251 3.866676 2.148880 40 H 2.152526 3.865917 8.647431 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662436 4.779932 7.091289 4.347808 5.340060 43 H 7.571434 8.327538 2.219110 8.913147 9.580144 44 H 5.756532 4.869180 7.952478 6.317572 5.499387 45 H 9.245044 9.539776 2.743338 10.612904 10.879459 46 H 7.347885 6.611961 2.666417 8.602754 7.970707 47 H 11.248746 11.171917 4.654449 12.614970 12.548745 48 H 9.771354 8.822324 4.627364 10.999193 10.148684 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035087 8.843290 0.000000 24 C 7.812763 2.537657 9.795542 0.000000 25 C 2.088219 7.656704 5.589190 7.941025 0.000000 26 C 8.862147 3.026625 11.096589 1.402549 9.064180 27 C 7.970312 3.773520 9.753606 1.402124 7.743915 28 C 9.899378 4.409307 12.200116 2.423994 9.888181 29 C 9.106729 4.955323 10.987207 2.424555 8.688692 30 C 10.014752 5.216018 12.155837 2.801070 9.721365 31 C 11.241220 6.621024 13.425784 4.229722 10.797931 32 H 4.930322 4.212155 4.836421 5.685529 6.023369 33 H 3.204261 3.815488 6.126465 4.642709 3.869749 34 H 2.645209 4.589947 5.111004 6.037948 4.133857 35 H 6.389534 4.861615 5.729198 4.885450 6.511142 36 H 6.128653 5.779462 4.317194 6.388260 6.558667 37 H 6.990747 4.636528 5.931936 5.351992 7.578436 38 H 3.677779 5.656120 5.121142 5.612109 3.142316 39 H 4.678420 7.270155 3.372959 7.412481 4.269601 40 H 4.999977 8.506784 2.161903 9.977071 6.282065 41 H 5.756032 9.426838 2.144175 9.832051 5.514569 42 H 1.081217 6.932741 5.129897 8.201159 3.147973 43 H 7.601872 1.080651 9.814572 2.947167 8.461388 44 H 3.133819 8.477059 6.176571 8.506107 1.081399 45 H 9.018533 2.730276 11.340665 2.164136 9.447398 46 H 7.359887 4.036577 8.847562 2.145799 7.026743 47 H 10.755753 5.070227 13.190912 3.407444 10.804857 48 H 9.430283 5.897189 11.140187 3.408207 8.785364 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452102 1.428652 32 H 6.805282 6.136961 8.072390 7.515523 8.387991 33 H 5.722984 4.951081 6.823977 6.188751 7.029373 34 H 7.064721 6.497850 8.284435 7.805305 8.616585 35 H 6.221871 4.672623 7.160947 5.858477 7.009822 36 H 7.681659 6.353232 8.739103 7.592253 8.704853 37 H 6.510066 5.542031 7.606021 6.792068 7.733677 38 H 6.935818 5.266524 7.790148 6.342472 7.536076 39 H 8.799222 7.013729 9.684892 8.089080 9.373512 40 H 11.144198 10.235137 12.380571 11.565766 12.579000 41 H 11.211394 9.484438 12.144825 10.563667 11.854741 42 H 9.182174 8.519871 10.299952 9.712350 10.546052 43 H 2.919661 4.319352 4.254877 5.319407 5.297121 44 H 9.628436 8.158966 10.340785 8.982323 10.048143 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146846 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346612 3.260660 0.000000 34 H 9.978201 2.602800 1.779958 0.000000 35 H 8.251221 3.058822 4.252126 4.736965 0.000000 36 H 9.983265 2.498962 4.712840 4.525491 1.776459 37 H 9.042095 2.476304 4.854058 4.871680 1.774444 38 H 8.703406 4.031756 2.589328 3.459931 3.477959 39 H 10.522054 4.307740 4.524257 4.585401 3.528850 40 H 13.936290 4.492667 6.144199 4.648949 6.446955 41 H 12.999038 5.794683 6.597296 6.122058 5.549806 42 H 11.818884 4.889792 3.589308 2.545016 6.822215 43 H 6.631457 5.145561 4.654385 5.370166 5.918760 44 H 11.027800 6.955234 4.763433 5.186012 7.107033 45 H 4.580328 6.837424 5.915346 7.075620 6.690432 46 H 4.597038 5.568305 4.474491 5.998736 3.809628 47 H 2.673509 8.950712 7.707115 9.120080 8.182342 48 H 2.674384 8.044780 6.687247 8.335706 6.072850 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978527 4.812848 0.000000 39 H 3.147075 4.691990 2.415593 0.000000 40 H 4.946907 6.145434 6.049638 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298466 42 H 6.392502 7.163942 4.507647 5.346091 4.635645 43 H 6.816076 5.598829 6.649527 8.330688 9.346449 44 H 7.242020 8.324910 3.666387 4.653234 7.098188 45 H 7.995479 6.727401 7.455549 9.302901 11.180915 46 H 5.518092 4.924037 4.365832 5.997861 9.479434 47 H 9.726751 8.522585 8.816966 10.741545 13.283004 48 H 7.835534 7.201488 6.436736 8.065947 11.908754 41 42 43 44 45 41 H 0.000000 42 H 6.217493 0.000000 43 H 10.472021 7.596059 0.000000 44 H 5.778453 4.165007 9.283868 0.000000 45 H 11.649218 9.215872 2.257398 10.094234 0.000000 46 H 8.466186 7.973301 4.789503 7.416778 4.295727 47 H 13.195565 11.109046 4.704657 11.264500 2.453953 48 H 10.508272 10.125180 6.341312 8.960259 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758302 0.0625711 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5467873404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000001 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000002491 -0.000001846 2 9 0.000000467 -0.000001818 -0.000000463 3 9 -0.000000031 0.000001136 0.000000419 4 8 -0.000000048 0.000001119 0.000000392 5 7 -0.000000088 -0.000000999 0.000002171 6 7 0.000000346 -0.000000047 -0.000001433 7 7 0.000000457 0.000000387 0.000003063 8 7 0.000000016 -0.000000603 0.000004674 9 7 -0.000000116 0.000002050 -0.000000665 10 6 0.000000136 0.000000188 -0.000000010 11 6 -0.000000015 -0.000000380 -0.000001101 12 6 0.000000125 -0.000000938 0.000001314 13 6 -0.000000156 0.000000332 0.000000138 14 6 -0.000000021 0.000000688 -0.000002366 15 6 0.000000048 -0.000000935 -0.000001083 16 6 -0.000000163 -0.000000769 0.000000120 17 6 -0.000000375 0.000001548 0.000000448 18 6 -0.000000069 -0.000001039 -0.000001440 19 6 0.000000549 -0.000000376 0.000000384 20 6 -0.000000369 0.000001863 0.000000614 21 6 0.000000105 -0.000001257 0.000003310 22 6 0.000000660 -0.000002235 -0.000001506 23 6 -0.000000540 0.000000898 -0.000000208 24 6 0.000000200 -0.000000276 -0.000001161 25 6 -0.000000687 -0.000000259 0.000004415 26 6 0.000000306 -0.000001156 -0.000001256 27 6 -0.000000193 0.000001022 -0.000001039 28 6 0.000000291 -0.000000531 -0.000000997 29 6 -0.000000442 0.000001576 -0.000000729 30 6 -0.000000058 0.000000903 -0.000000994 31 6 -0.000000520 0.000001322 -0.000000648 32 1 0.000000191 -0.000000964 -0.000001628 33 1 0.000000146 -0.000001228 0.000001181 34 1 0.000000321 -0.000002021 0.000000766 35 1 -0.000000223 0.000001674 -0.000001941 36 1 -0.000000110 0.000001307 -0.000002163 37 1 -0.000000049 0.000000622 -0.000003187 38 1 -0.000000356 0.000001285 0.000001445 39 1 -0.000000454 0.000002315 0.000000745 40 1 0.000000125 -0.000001187 -0.000000254 41 1 -0.000000611 0.000002830 0.000000740 42 1 0.000000335 -0.000002396 0.000002925 43 1 0.000000652 -0.000003060 -0.000001834 44 1 -0.000000290 0.000000883 0.000004983 45 1 0.000000456 -0.000002048 -0.000001901 46 1 -0.000000222 0.000001490 -0.000000534 47 1 0.000000278 -0.000001006 -0.000001526 48 1 -0.000000475 0.000002581 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000091 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= -1.05D-11 DEPred=-3.06D-11 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.99629969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47870 0.52130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 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-0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00001 -0.00000 0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00001 -0.00000 0.00000 -3.13029 D105 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 -0.00000 0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 -0.00000 0.00000 -0.00000 -0.00578 D113 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.019596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706907 2.571203 2 9 0 -3.564564 -1.105317 1.741169 3 9 0 -7.000137 -1.093522 -1.430082 4 8 0 -0.861771 0.275490 -1.258431 5 7 0 -2.122306 2.034145 0.721367 6 7 0 1.547174 -1.025369 0.236486 7 7 0 -1.818832 2.733227 -0.392173 8 7 0 -3.501162 3.733169 0.724262 9 7 0 8.640343 0.951405 -1.672330 10 6 0 -1.551567 -0.213999 -0.138220 11 6 0 -0.886395 -1.566803 0.263277 12 6 0 -1.423458 0.801866 1.019791 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802938 -2.518184 -0.931503 15 6 0 0.476648 -1.387760 0.874396 16 6 0 -3.962203 -0.885175 0.468907 17 6 0 -3.505774 -0.253411 -1.770220 18 6 0 2.647600 -0.971231 1.061107 19 6 0 -5.297947 -1.106804 0.179769 20 6 0 -4.837868 -0.462825 -2.111785 21 6 0 -3.127359 2.640800 1.370098 22 6 0 2.399823 -1.308853 2.368513 23 6 0 -5.713306 -0.886414 -1.124685 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675516 3.740231 -0.346801 26 6 0 5.121647 -0.596131 1.253092 27 6 0 4.007550 -0.140639 -0.839279 28 6 0 6.330158 -0.206251 0.701561 29 6 0 5.211352 0.250884 -1.402129 30 6 0 6.381973 0.221134 -0.632896 31 6 0 7.627028 0.623685 -1.206339 32 1 0 -1.531040 -2.011384 1.027983 33 1 0 -0.364669 1.030351 1.166968 34 1 0 -1.837365 0.404577 1.946597 35 1 0 -0.144503 -2.104954 -1.696931 36 1 0 -1.792992 -2.678366 -1.366039 37 1 0 -0.405634 -3.485381 -0.613011 38 1 0 -1.054408 1.230731 -1.320753 39 1 0 -2.797410 0.069859 -2.524665 40 1 0 -5.986398 -1.439290 0.947409 41 1 0 -5.196563 -0.303447 -3.122337 42 1 0 -3.541987 2.262160 2.294082 43 1 0 3.082638 -1.341127 3.205488 44 1 0 -2.695537 4.502744 -1.113349 45 1 0 5.102663 -0.931974 2.284637 46 1 0 3.095842 -0.119952 -1.425695 47 1 0 7.237113 -0.232935 1.296023 48 1 0 5.251795 0.581252 -2.434671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065151 3.602267 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119299 4.802168 7 N 5.923240 4.725796 6.524353 2.776120 1.349364 8 N 7.145670 4.944600 6.338847 4.780482 2.188135 9 N 9.346871 12.839075 15.775457 9.535111 11.078661 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662766 2.956699 6.379163 2.404758 1.447742 13 C 5.009917 2.369910 4.134969 2.417234 2.905932 14 C 3.915659 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387511 5.647983 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946701 3.789753 6.065029 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128631 5.859896 23 C 7.488703 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122762 5.182874 6.602923 25 C 7.064432 5.350641 6.575790 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547424 7.725020 27 C 4.970870 8.057682 11.064638 4.905012 6.688829 28 C 6.075239 9.989727 13.528781 7.469771 8.744365 29 C 6.288261 9.419995 12.285303 6.074872 7.840394 30 C 6.762082 10.311608 13.470140 7.270905 8.800215 31 C 8.186766 11.701666 14.729318 8.496096 10.037677 32 H 2.769124 2.337695 6.065936 3.302333 4.099990 33 H 3.271450 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303301 6.348266 3.352709 2.058610 35 H 4.378572 4.951427 6.934977 2.524533 5.185750 36 H 4.785605 3.907390 5.443362 3.099035 5.164637 37 H 3.825305 4.602794 7.062299 3.843017 5.932344 38 H 5.198610 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853687 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448803 42 H 5.850973 3.412642 6.090058 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172389 6.682422 44 H 7.999582 6.352466 7.067397 4.610144 3.128699 45 H 4.432395 8.685979 12.661082 7.041716 7.965039 46 H 4.899611 7.440496 10.142812 3.980835 6.039791 47 H 6.775534 10.845988 14.521417 8.507388 9.647207 48 H 7.111893 9.900018 12.406607 6.233195 8.151616 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686816 12.684558 0.000000 10 C 3.225046 2.970196 4.486083 10.372400 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418732 1.545763 13 C 4.665272 3.410805 4.381636 11.814033 1.533404 14 C 3.019226 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648320 12.914415 2.574927 17 C 5.491364 3.696592 4.702689 12.206118 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213175 5.191363 14.210645 3.864400 20 C 6.826389 4.720846 5.237969 13.559327 3.841438 21 C 6.047903 2.196904 1.322915 12.271481 3.592773 22 C 2.313636 6.461954 7.933926 7.770539 4.805819 23 C 7.388279 5.367057 5.445432 14.481186 4.329588 24 C 2.452006 6.698604 8.599582 5.392198 5.541387 25 C 6.393926 1.322885 1.352374 11.729589 4.116152 26 C 3.740934 7.871580 9.663092 4.830547 6.827412 27 C 2.827273 6.511969 8.592544 4.832112 5.603628 28 C 4.874852 8.731714 10.591242 3.508915 7.926341 29 C 4.211897 7.523664 9.620589 3.510231 6.895698 30 C 5.068025 8.580312 10.576040 2.591131 7.960847 31 C 6.462643 9.712739 11.714637 1.162478 9.278426 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957520 2.728608 4.163989 9.442356 2.158854 34 H 4.052694 3.300425 3.916868 11.098560 2.193349 35 H 2.786643 5.283348 7.156327 9.301369 2.825795 36 H 4.056747 5.498584 6.956651 11.050952 2.763861 37 H 3.253731 6.380986 7.967312 10.130989 3.498647 38 H 3.779314 1.924604 4.053503 9.705144 1.932045 39 H 5.262974 3.549460 4.946780 11.503295 2.706995 40 H 7.578354 6.047560 5.742868 15.050582 4.727331 41 H 7.568412 5.299458 5.827948 13.969150 4.711577 42 H 6.398524 3.226009 2.151714 12.878652 4.001154 43 H 3.357428 7.319012 8.674756 7.741893 5.824659 44 H 7.098077 2.102355 2.148974 11.892294 4.950476 45 H 4.104283 8.276841 9.910809 5.632042 7.117899 46 H 2.445608 5.776055 7.936581 5.652445 4.823364 47 H 5.841745 9.677720 11.461564 3.490392 8.904960 48 H 4.841542 7.667892 9.824851 3.492912 7.224392 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802542 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570740 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562500 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696808 8.332073 6.600565 4.727167 27 C 5.215389 5.817243 7.052337 5.366752 4.118163 28 C 7.356755 7.825352 9.435241 7.674177 5.974062 29 C 6.577240 7.084489 8.321765 6.637839 5.503194 30 C 7.538502 7.999586 9.435859 7.695192 6.303438 31 C 8.912709 9.321947 10.734798 9.000623 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117168 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611314 43 H 4.945783 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352773 6.869956 8.599343 6.909105 4.857627 46 H 4.561164 5.220558 6.206724 4.603936 3.709168 47 H 8.296817 8.726547 10.419209 8.650241 6.871338 48 H 7.040628 7.519374 8.571971 6.966047 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287336 6.818533 4.491422 4.968082 22 C 6.653074 7.288288 1.372841 8.005441 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791060 1.469612 9.261215 9.159367 25 C 4.869839 4.320258 7.246768 5.536079 5.045455 26 C 9.122217 9.148238 2.509675 10.487171 10.513425 27 C 8.110651 7.571619 2.480084 9.410856 8.942287 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431093 8.739455 3.759510 10.714060 10.099495 30 C 10.461351 9.964247 4.270470 11.783224 11.337536 31 C 11.806498 11.181526 5.699103 13.113766 12.544878 32 H 2.737055 3.849673 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891707 4.126895 4.774081 4.169123 5.121120 35 H 4.555606 3.838192 4.085088 5.574611 4.989625 36 H 3.359767 2.996230 5.340806 4.140536 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662454 4.779954 7.091265 4.347831 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580147 44 H 5.756531 4.869186 7.952470 6.317573 5.499394 45 H 9.245045 9.539785 2.743337 10.612903 10.879465 46 H 7.347862 6.611946 2.666417 8.602737 7.970698 47 H 11.248744 11.171924 4.654449 12.614968 12.548752 48 H 9.771333 8.822311 4.627364 10.999177 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812730 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589197 7.941000 0.000000 26 C 8.862139 3.026626 11.096590 1.402549 9.064185 27 C 7.970237 3.773518 9.753599 1.402124 7.743840 28 C 9.899357 4.409307 12.200116 2.423994 9.888172 29 C 9.106648 4.955321 10.987200 2.424555 8.688610 30 C 10.014697 5.216017 12.155834 2.801069 9.721316 31 C 11.241157 6.621022 13.425780 4.229721 10.797873 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642681 3.869750 34 H 2.645209 4.589947 5.111003 6.037925 4.133856 35 H 6.389544 4.861606 5.729212 4.885452 6.511149 36 H 6.128662 5.779459 4.317199 6.388265 6.558665 37 H 6.990751 4.636524 5.931933 5.352012 7.578437 38 H 3.677785 5.656137 5.121141 5.612104 3.142319 39 H 4.678438 7.270163 3.372959 7.412484 4.269611 40 H 4.999990 8.506777 2.161903 9.977062 6.282067 41 H 5.756055 9.426842 2.144175 9.832055 5.514582 42 H 1.081217 6.932732 5.129923 8.201121 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461401 44 H 3.133818 8.477070 6.176575 8.506084 1.081399 45 H 9.018556 2.730277 11.340667 2.164136 9.447435 46 H 7.359785 4.036575 8.847551 2.145799 7.026635 47 H 10.755748 5.070228 13.190915 3.407444 10.804866 48 H 9.430176 5.897187 11.140178 3.408207 8.785250 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072390 7.515527 8.387993 33 H 5.722982 4.951014 6.823965 6.188686 7.029332 34 H 7.064716 6.497800 8.284422 7.805254 8.616550 35 H 6.221859 4.672649 7.160941 5.858504 7.009832 36 H 7.681653 6.353254 8.739102 7.592275 8.704864 37 H 6.510065 5.542084 7.606030 6.792121 7.733709 38 H 6.935832 5.266488 7.790153 6.342434 7.536059 39 H 8.799231 7.013724 9.684899 8.089074 9.373513 40 H 11.144193 10.235124 12.380565 11.565752 12.578989 41 H 11.211401 9.484438 12.144832 10.563668 11.854745 42 H 9.182159 8.519795 10.299923 9.712267 10.545992 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628444 8.158891 10.340779 8.982238 10.048094 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346567 3.260659 0.000000 34 H 9.978163 2.602798 1.779958 0.000000 35 H 8.251233 3.058822 4.252120 4.736963 0.000000 36 H 9.983278 2.498964 4.712835 4.525490 1.776459 37 H 9.042130 2.476301 4.854054 4.871675 1.774444 38 H 8.703386 4.031756 2.589334 3.459933 3.477963 39 H 10.522054 4.307734 4.524260 4.585401 3.528862 40 H 13.936279 4.492661 6.144199 4.648946 6.446966 41 H 12.999043 5.794676 6.597299 6.122059 5.549821 42 H 11.818817 4.889795 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654396 5.370169 5.918749 44 H 11.027742 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837420 5.915371 7.075635 6.690405 46 H 4.597038 5.568310 4.474397 5.998667 3.809677 47 H 2.673509 8.950712 7.707116 9.120078 8.182329 48 H 2.674384 8.044786 6.687164 8.335641 6.072891 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507653 5.346111 4.635667 43 H 6.816072 5.598822 6.649546 8.330696 9.346442 44 H 7.242015 8.324911 3.666387 4.653242 7.098187 45 H 7.995460 6.727376 7.455578 9.302914 11.180913 46 H 5.518128 4.924114 4.365768 5.997848 9.479417 47 H 9.726743 8.522582 8.816981 10.741555 13.283000 48 H 7.835567 7.201559 6.436679 8.065936 11.908738 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596051 0.000000 44 H 5.778464 4.165007 9.283884 0.000000 45 H 11.649226 9.215886 2.257404 10.094275 0.000000 46 H 8.466182 7.973203 4.789499 7.416667 4.295727 47 H 13.195575 11.109033 4.704658 11.264514 2.453955 48 H 10.508271 10.125076 6.341307 8.960139 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471988970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2254 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000520 -0.000002501 -0.000001798 2 9 0.000000387 -0.000001882 -0.000000235 3 9 -0.000000169 0.000001121 0.000000344 4 8 -0.000000255 0.000001176 0.000000506 5 7 0.000000119 -0.000000751 0.000002339 6 7 0.000000019 -0.000000200 -0.000001227 7 7 -0.000000257 0.000000308 0.000003203 8 7 -0.000000136 -0.000000753 0.000004394 9 7 -0.000000313 0.000001949 -0.000000615 10 6 0.000000041 0.000000070 0.000000218 11 6 0.000000150 -0.000000300 -0.000001267 12 6 0.000000171 -0.000001036 0.000001157 13 6 -0.000000001 0.000000359 0.000000101 14 6 -0.000000059 0.000000858 -0.000002245 15 6 0.000000204 -0.000000875 -0.000001319 16 6 0.000000071 -0.000000641 -0.000000038 17 6 -0.000000377 0.000001588 0.000000439 18 6 0.000000250 -0.000000976 -0.000001376 19 6 0.000000006 -0.000000414 -0.000000021 20 6 -0.000000381 0.000001854 0.000000589 21 6 0.000000214 -0.000001602 0.000003294 22 6 0.000000482 -0.000002245 -0.000001578 23 6 -0.000000188 0.000000881 0.000000199 24 6 0.000000108 -0.000000337 -0.000001242 25 6 -0.000000050 0.000000117 0.000004200 26 6 0.000000324 -0.000001036 -0.000001418 27 6 -0.000000110 0.000000976 -0.000000878 28 6 0.000000171 -0.000000394 -0.000001454 29 6 -0.000000118 0.000001529 -0.000000542 30 6 -0.000000046 0.000000882 -0.000000965 31 6 -0.000000535 0.000001363 -0.000000591 32 1 0.000000272 -0.000001084 -0.000001598 33 1 0.000000147 -0.000001189 0.000001166 34 1 0.000000349 -0.000002002 0.000000820 35 1 -0.000000247 0.000001632 -0.000001942 36 1 -0.000000156 0.000001252 -0.000002204 37 1 0.000000011 0.000000570 -0.000003254 38 1 -0.000000290 0.000001227 0.000001495 39 1 -0.000000478 0.000002346 0.000000699 40 1 0.000000235 -0.000001183 -0.000000197 41 1 -0.000000564 0.000002842 0.000000776 42 1 0.000000304 -0.000002403 0.000003001 43 1 0.000000671 -0.000003037 -0.000001793 44 1 -0.000000395 0.000000995 0.000004995 45 1 0.000000449 -0.000002058 -0.000001750 46 1 -0.000000268 0.000001479 -0.000000607 47 1 0.000000218 -0.000001010 -0.000001478 48 1 -0.000000501 0.000002535 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000039 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 5.00D-12 DEPred=-3.02D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.27226838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58625 0.41375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -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 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.998229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706897 2.571204 2 9 0 -3.564567 -1.105326 1.741164 3 9 0 -7.000133 -1.093524 -1.430094 4 8 0 -0.861769 0.275500 -1.258424 5 7 0 -2.122313 2.034145 0.721377 6 7 0 1.547176 -1.025368 0.236485 7 7 0 -1.818837 2.733232 -0.392159 8 7 0 -3.501175 3.733164 0.724273 9 7 0 8.640349 0.951383 -1.672341 10 6 0 -1.551567 -0.213995 -0.138216 11 6 0 -0.886394 -1.566799 0.263277 12 6 0 -1.423464 0.801866 1.019799 13 6 0 -3.028292 -0.454895 -0.473745 14 6 0 -0.802935 -2.518177 -0.931506 15 6 0 0.476649 -1.387756 0.874395 16 6 0 -3.962204 -0.885179 0.468902 17 6 0 -3.505771 -0.253403 -1.770221 18 6 0 2.647602 -0.971227 1.061107 19 6 0 -5.297946 -1.106810 0.179761 20 6 0 -4.837863 -0.462819 -2.111789 21 6 0 -3.127371 2.640793 1.370107 22 6 0 2.399824 -1.308845 2.368513 23 6 0 -5.713303 -0.886414 -1.124693 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675524 3.740233 -0.346786 26 6 0 5.121646 -0.596108 1.253097 27 6 0 4.007558 -0.140666 -0.839290 28 6 0 6.330158 -0.206233 0.701564 29 6 0 5.211360 0.250851 -1.402141 30 6 0 6.381977 0.221123 -0.632902 31 6 0 7.627033 0.623669 -1.206347 32 1 0 -1.531037 -2.011384 1.027981 33 1 0 -0.364675 1.030353 1.166979 34 1 0 -1.837371 0.404572 1.946603 35 1 0 -0.144502 -2.104943 -1.696934 36 1 0 -1.792989 -2.678360 -1.366042 37 1 0 -0.405628 -3.485374 -0.613017 38 1 0 -1.054408 1.230741 -1.320743 39 1 0 -2.797406 0.069871 -2.524662 40 1 0 -5.986398 -1.439301 0.947398 41 1 0 -5.196557 -0.303437 -3.122341 42 1 0 -3.542002 2.262148 2.294088 43 1 0 3.082639 -1.341118 3.205489 44 1 0 -2.695545 4.502749 -1.113331 45 1 0 5.102658 -0.931927 2.284649 46 1 0 3.095852 -0.119997 -1.425711 47 1 0 7.237110 -0.232899 1.296032 48 1 0 5.251807 0.581197 -2.434691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065145 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329200 8.708537 3.119299 4.802175 7 N 5.923232 4.725798 6.524354 2.776120 1.349364 8 N 7.145665 4.944600 6.338842 4.780480 2.188135 9 N 9.346872 12.839082 15.775455 9.535114 11.078680 10 C 3.854544 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662760 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094621 6.378360 2.813355 5.019602 15 C 1.747746 4.142763 7.829400 3.017731 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535797 6.250720 9.964930 4.387509 5.647988 19 C 6.529320 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946696 3.789753 6.065025 4.199611 1.341273 22 C 1.711199 6.000745 10.140758 5.128627 5.859894 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628527 11.122762 5.182874 6.602932 25 C 7.064425 5.350642 6.575789 4.015616 2.087523 26 C 4.701110 8.714804 12.425154 6.547419 7.725018 27 C 4.970871 8.057691 11.064639 4.905019 6.688856 28 C 6.075239 9.989730 13.528780 7.469768 8.744366 29 C 6.288261 9.420004 12.285303 6.074879 7.840422 30 C 6.762083 10.311614 13.470140 7.270907 8.800231 31 C 8.186766 11.701673 14.729317 8.496099 10.037694 32 H 2.769124 2.337694 6.065939 3.302334 4.099990 33 H 3.271441 3.889746 7.435385 2.588337 2.072547 34 H 3.395930 2.303302 6.348266 3.352709 2.058610 35 H 4.378575 4.951424 6.934972 2.524534 5.185750 36 H 4.785607 3.907384 5.443358 3.099039 5.164636 37 H 3.825310 4.602792 7.062298 3.843018 5.932344 38 H 5.198603 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322140 3.853685 40 H 6.932522 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448801 42 H 5.850969 3.412640 6.090052 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172384 6.682420 44 H 7.999575 6.352468 7.067396 4.610143 3.128699 45 H 4.432396 8.685979 12.661081 7.041707 7.965024 46 H 4.899612 7.440507 10.142814 3.980850 6.039831 47 H 6.775535 10.845990 14.521416 8.507382 9.647202 48 H 7.111894 9.900028 12.406608 6.233207 8.151654 6 7 8 9 10 6 N 0.000000 7 N 5.084517 0.000000 8 N 6.954668 2.253119 0.000000 9 N 7.606856 10.686834 12.684584 0.000000 10 C 3.225048 2.970197 4.486082 10.372405 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574502 2.424895 3.605097 10.418747 1.545763 13 C 4.665273 3.410805 4.381633 11.814035 1.533404 14 C 3.019223 5.375895 7.007236 10.087730 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648318 12.914419 2.574927 17 C 5.491363 3.696591 4.702684 12.206118 2.546351 18 C 1.376179 5.981979 7.749336 6.861573 4.432245 19 C 6.845842 5.213177 5.191361 14.210648 3.864400 20 C 6.826389 4.720846 5.237964 13.559325 3.841438 21 C 6.047910 2.196903 1.322916 12.271504 3.592772 22 C 2.313636 6.461950 7.933925 7.770539 4.805817 23 C 7.388279 5.367058 5.445428 14.481186 4.329588 24 C 2.452006 6.698611 8.599593 5.392198 5.541389 25 C 6.393931 1.322884 1.352374 11.729611 4.116152 26 C 3.740935 7.871574 9.663089 4.830547 6.827410 27 C 2.827272 6.511996 8.592576 4.832111 5.603637 28 C 4.874853 8.731712 10.591245 3.508915 7.926340 29 C 4.211897 7.523693 9.620624 3.510231 6.895706 30 C 5.068025 8.580326 10.576060 2.591130 7.960852 31 C 6.462642 9.712756 11.714660 1.162478 9.278431 32 H 3.327776 4.960948 6.080585 10.932832 2.142672 33 H 2.957529 2.728607 4.163990 9.442374 2.158854 34 H 4.052702 3.300425 3.916868 11.098575 2.193349 35 H 2.786641 5.283348 7.156325 9.301362 2.825794 36 H 4.056745 5.498585 6.956648 11.050946 2.763862 37 H 3.253726 6.380987 7.967311 10.130976 3.498647 38 H 3.779315 1.924604 4.053503 9.705152 1.932045 39 H 5.262973 3.549459 4.946775 11.503294 2.706995 40 H 7.578356 6.047562 5.742866 15.050585 4.727331 41 H 7.568411 5.299457 5.827942 13.969146 4.711577 42 H 6.398532 3.226009 2.151714 12.878677 4.001152 43 H 3.357428 7.319007 8.674755 7.741894 5.824657 44 H 7.098082 2.102355 2.148974 11.892316 4.950476 45 H 4.104285 8.276822 9.910792 5.632041 7.117894 46 H 2.445606 5.776098 7.936627 5.652445 4.823378 47 H 5.841745 9.677711 11.461558 3.490392 8.904957 48 H 4.841541 7.667933 9.824899 3.492912 7.224404 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069020 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624632 4.913290 18 C 3.671562 4.440624 5.902384 4.274315 2.218422 19 C 4.436255 4.400037 2.450182 4.840660 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604566 6.108632 5.428065 22 C 3.911239 4.570739 6.186445 4.755026 2.436641 23 C 5.068376 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562508 7.038339 5.324941 3.581464 25 C 5.633627 3.474077 4.211848 6.558672 6.141966 26 C 6.165917 6.696807 8.332071 6.600568 4.727168 27 C 5.215388 5.817265 7.052343 5.366740 4.118163 28 C 7.356755 7.825355 9.435240 7.674178 5.974063 29 C 6.577238 7.084511 8.321770 6.637828 5.503193 30 C 7.538502 7.999599 9.435862 7.695186 6.303438 31 C 8.912709 9.321961 10.734801 9.000616 7.713838 32 H 1.094529 2.815318 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761205 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695544 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777450 3.744234 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618054 6.463665 41 H 5.624589 5.710977 3.426277 5.385976 7.023882 42 H 5.083039 2.871313 3.912432 6.384234 5.611317 43 H 4.945782 5.447438 7.187881 5.796368 3.496763 44 H 6.481319 4.457013 5.009793 7.273818 6.979392 45 H 6.352775 6.869945 8.599340 6.909115 4.857628 46 H 4.561161 5.220590 6.206733 4.603916 3.709167 47 H 8.296818 8.726544 10.419207 8.650245 6.871339 48 H 7.040626 7.519403 8.571979 6.966031 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733845 4.287332 6.818540 4.491419 4.968077 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791059 1.469612 9.261218 9.159366 25 C 4.869839 4.320255 7.246771 5.536079 5.045453 26 C 9.122217 9.148236 2.509675 10.487172 10.513422 27 C 8.110657 7.571621 2.480084 9.410861 8.942288 28 C 10.317354 10.141865 3.778320 11.674593 11.519787 29 C 9.431099 8.739458 3.759510 10.714064 10.099495 30 C 10.461355 9.964247 4.270471 11.783227 11.337535 31 C 11.806502 11.181526 5.699103 13.113769 12.544876 32 H 2.737056 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487946 3.618196 5.466190 5.743631 34 H 2.891707 4.126895 4.774088 4.169123 5.121120 35 H 4.555602 3.838189 4.085088 5.574607 4.989621 36 H 3.359763 2.996230 5.340806 4.140531 3.838752 37 H 4.536605 4.625542 4.294862 5.497348 5.570176 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410465 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662450 4.779949 7.091273 4.347827 5.340080 43 H 7.571433 8.327542 2.219110 8.913144 9.580147 44 H 5.756532 4.869184 7.952472 6.317573 5.499392 45 H 9.245044 9.539780 2.743337 10.612903 10.879462 46 H 7.347871 6.611952 2.666417 8.602743 7.970701 47 H 11.248744 11.171920 4.654449 12.614968 12.548748 48 H 9.771340 8.822315 4.627364 10.999182 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035103 8.843289 0.000000 24 C 7.812741 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589195 7.941008 0.000000 26 C 8.862138 3.026625 11.096589 1.402550 9.064179 27 C 7.970267 3.773519 9.753601 1.402124 7.743870 28 C 9.899361 4.409308 12.200115 2.423994 9.888172 29 C 9.106680 4.955322 10.987202 2.424555 8.688642 30 C 10.014716 5.216017 12.155834 2.801070 9.721333 31 C 11.241179 6.621023 13.425780 4.229721 10.797894 32 H 4.930322 4.212156 4.836415 5.685530 6.023366 33 H 3.204258 3.815492 6.126466 4.642691 3.869749 34 H 2.645209 4.589949 5.111003 6.037934 4.133856 35 H 6.389542 4.861607 5.729207 4.885450 6.511148 36 H 6.128660 5.779460 4.317196 6.388262 6.558665 37 H 6.990750 4.636525 5.931932 5.352007 7.578437 38 H 3.677784 5.656131 5.121141 5.612106 3.142318 39 H 4.678434 7.270160 3.372959 7.412482 4.269609 40 H 4.999988 8.506780 2.161903 9.977065 6.282067 41 H 5.756050 9.426841 2.144175 9.832053 5.514579 42 H 1.081217 6.932735 5.129918 8.201134 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461396 44 H 3.133818 8.477066 6.176575 8.506091 1.081399 45 H 9.018541 2.730277 11.340666 2.164136 9.447415 46 H 7.359827 4.036576 8.847554 2.145799 7.026681 47 H 10.755745 5.070228 13.190913 3.407444 10.804857 48 H 9.430219 5.897188 11.140180 3.408207 8.785297 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722981 4.951042 6.823968 6.188713 7.029348 34 H 7.064717 6.497821 8.284427 7.805276 8.616564 35 H 6.221863 4.672637 7.160943 5.858491 7.009827 36 H 7.681656 6.353243 8.739103 7.592265 8.704859 37 H 6.510069 5.542064 7.606030 6.792102 7.733699 38 H 6.935825 5.266503 7.790149 6.342449 7.536065 39 H 8.799226 7.013725 9.684895 8.089075 9.373511 40 H 11.144194 10.235128 12.380567 11.565756 12.578992 41 H 11.211397 9.484437 12.144828 10.563667 11.854742 42 H 9.182161 8.519825 10.299930 9.712299 10.546013 43 H 2.919662 4.319351 4.254877 5.319405 5.297119 44 H 9.628437 8.158921 10.340777 8.982271 10.048111 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346584 3.260657 0.000000 34 H 9.978178 2.602796 1.779958 0.000000 35 H 8.251227 3.058823 4.252123 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525489 1.776459 37 H 9.042119 2.476301 4.854055 4.871676 1.774444 38 H 8.703392 4.031756 2.589334 3.459933 3.477964 39 H 10.522052 4.307736 4.524260 4.585401 3.528860 40 H 13.936282 4.492662 6.144199 4.648946 6.446962 41 H 12.999039 5.794678 6.597299 6.122058 5.549817 42 H 11.818840 4.889793 3.589303 2.545014 6.822224 43 H 6.631455 5.145561 4.654392 5.370170 5.918751 44 H 11.027762 6.955230 4.763434 5.186011 7.107039 45 H 4.580328 6.837423 5.915358 7.075628 6.690415 46 H 4.597038 5.568307 4.474437 5.998696 3.809654 47 H 2.673509 8.950713 7.707113 9.120078 8.182334 48 H 2.674384 8.044783 6.687199 8.335669 6.072872 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415592 0.000000 40 H 4.946912 6.145429 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392512 7.163945 4.507652 5.346106 4.635663 43 H 6.816073 5.598824 6.649540 8.330694 9.346445 44 H 7.242016 8.324911 3.666387 4.653240 7.098188 45 H 7.995469 6.727390 7.455565 9.302908 11.180913 46 H 5.518111 4.924083 4.365795 5.997853 9.479423 47 H 9.726747 8.522588 8.816973 10.741550 13.283001 48 H 7.835552 7.201532 6.436702 8.065940 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217514 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778461 4.165007 9.283878 0.000000 45 H 11.649222 9.215875 2.257401 10.094253 0.000000 46 H 8.466183 7.973244 4.789501 7.416714 4.295727 47 H 13.195570 11.109033 4.704658 11.264503 2.453954 48 H 10.508270 10.125118 6.341309 8.960188 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470169963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000510 -0.000002506 -0.000001754 2 9 0.000000321 -0.000001835 -0.000000477 3 9 -0.000000266 0.000001107 0.000000320 4 8 -0.000000226 0.000001145 0.000000476 5 7 0.000000070 -0.000000916 0.000002565 6 7 0.000000234 -0.000000128 -0.000001218 7 7 -0.000000150 0.000000313 0.000003011 8 7 0.000000118 -0.000000881 0.000004290 9 7 -0.000000331 0.000001961 -0.000000598 10 6 0.000000010 0.000000048 0.000000147 11 6 0.000000094 -0.000000300 -0.000001270 12 6 0.000000154 -0.000001047 0.000001134 13 6 -0.000000149 0.000000331 0.000000162 14 6 -0.000000071 0.000000827 -0.000002257 15 6 0.000000210 -0.000000914 -0.000001255 16 6 0.000000131 -0.000000677 0.000000167 17 6 -0.000000303 0.000001583 0.000000500 18 6 0.000000150 -0.000000995 -0.000001376 19 6 0.000000187 -0.000000388 0.000000078 20 6 -0.000000384 0.000001868 0.000000514 21 6 0.000000119 -0.000001410 0.000003232 22 6 0.000000546 -0.000002225 -0.000001685 23 6 -0.000000177 0.000000884 0.000000211 24 6 0.000000115 -0.000000353 -0.000001185 25 6 -0.000000372 0.000000311 0.000004378 26 6 0.000000238 -0.000001070 -0.000001457 27 6 -0.000000181 0.000000959 -0.000000790 28 6 0.000000107 -0.000000526 -0.000001147 29 6 -0.000000393 0.000001557 -0.000000692 30 6 -0.000000151 0.000000843 -0.000000882 31 6 -0.000000127 0.000001483 -0.000000789 32 1 0.000000270 -0.000001073 -0.000001602 33 1 0.000000207 -0.000001171 0.000001174 34 1 0.000000339 -0.000002017 0.000000820 35 1 -0.000000230 0.000001651 -0.000001949 36 1 -0.000000160 0.000001258 -0.000002201 37 1 0.000000012 0.000000568 -0.000003241 38 1 -0.000000307 0.000001243 0.000001513 39 1 -0.000000454 0.000002346 0.000000674 40 1 0.000000210 -0.000001179 -0.000000211 41 1 -0.000000578 0.000002839 0.000000752 42 1 0.000000345 -0.000002405 0.000002970 43 1 0.000000637 -0.000003041 -0.000001819 44 1 -0.000000358 0.000000926 0.000005013 45 1 0.000000467 -0.000002070 -0.000001808 46 1 -0.000000241 0.000001507 -0.000000599 47 1 0.000000276 -0.000001020 -0.000001498 48 1 -0.000000467 0.000002589 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000032 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= -1.96D-11 DEPred=-9.00D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.47935749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.280024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706930 2.571201 2 9 0 -3.564560 -1.105301 1.741177 3 9 0 -7.000144 -1.093517 -1.430061 4 8 0 -0.861771 0.275470 -1.258445 5 7 0 -2.122289 2.034146 0.721347 6 7 0 1.547169 -1.025372 0.236489 7 7 0 -1.818819 2.733217 -0.392201 8 7 0 -3.501129 3.733184 0.724242 9 7 0 8.640329 0.951451 -1.672312 10 6 0 -1.551565 -0.214008 -0.138227 11 6 0 -0.886399 -1.566811 0.263279 12 6 0 -1.423448 0.801865 1.019777 13 6 0 -3.028294 -0.454902 -0.473745 14 6 0 -0.802946 -2.518201 -0.931494 15 6 0 0.476644 -1.387770 0.874397 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505779 -0.253424 -1.770220 18 6 0 2.647596 -0.971240 1.061108 19 6 0 -5.297948 -1.106793 0.179784 20 6 0 -4.837875 -0.462836 -2.111778 21 6 0 -3.127330 2.640816 1.370083 22 6 0 2.399822 -1.308873 2.368511 23 6 0 -5.713312 -0.886412 -1.124671 24 6 0 3.942188 -0.567591 0.494663 25 6 0 -2.675493 3.740229 -0.346829 26 6 0 5.121649 -0.596172 1.253083 27 6 0 4.007535 -0.140587 -0.839260 28 6 0 6.330158 -0.206280 0.701556 29 6 0 5.211334 0.250947 -1.402106 30 6 0 6.381962 0.221158 -0.632885 31 6 0 7.627015 0.623721 -1.206324 32 1 0 -1.531046 -2.011384 1.027987 33 1 0 -0.364657 1.030344 1.166950 34 1 0 -1.837355 0.404583 1.946586 35 1 0 -0.144504 -2.104981 -1.696923 36 1 0 -1.792999 -2.678377 -1.366033 37 1 0 -0.405651 -3.485399 -0.612994 38 1 0 -1.054406 1.230711 -1.320774 39 1 0 -2.797416 0.069835 -2.524670 40 1 0 -5.986398 -1.439270 0.947428 41 1 0 -5.196574 -0.303466 -3.122330 42 1 0 -3.541953 2.262187 2.294074 43 1 0 3.082639 -1.341150 3.205486 44 1 0 -2.695514 4.502735 -1.113383 45 1 0 5.102671 -0.932059 2.284614 46 1 0 3.095821 -0.119871 -1.425666 47 1 0 7.237119 -0.232995 1.296008 48 1 0 5.251771 0.581356 -2.434635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602967 4.267239 6.291519 0.000000 5 N 5.065166 3.602267 6.180963 2.932818 0.000000 6 N 2.560107 5.329188 8.708536 3.119296 4.802152 7 N 5.923257 4.725794 6.524353 2.776119 1.349364 8 N 7.145684 4.944605 6.338863 4.780486 2.188135 9 N 9.346870 12.839059 15.775455 9.535100 11.078618 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662780 2.956698 6.379163 2.404759 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905934 14 C 3.915651 4.094627 6.378367 2.813353 5.019603 15 C 1.747746 4.142756 7.829398 3.017737 4.299697 16 C 5.223071 1.351011 3.588678 3.734104 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654439 18 C 2.535796 6.250708 9.964928 4.387513 5.647972 19 C 6.529316 2.332935 2.342915 4.864034 4.499289 20 C 7.394561 4.108449 2.353276 4.133120 4.651443 21 C 5.946713 3.789758 6.065043 4.199617 1.341273 22 C 1.711199 6.000737 10.140755 5.128640 5.859899 23 C 7.488702 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628512 11.122761 5.182872 6.602902 25 C 7.064448 5.350642 6.575797 4.015618 2.087523 26 C 4.701109 8.714796 12.425155 6.547430 7.725021 27 C 4.970869 8.057664 11.064634 4.904993 6.688774 28 C 6.075239 9.989719 13.528782 7.469774 8.744356 29 C 6.288260 9.419976 12.285299 6.074853 7.840337 30 C 6.762081 10.311593 13.470139 7.270897 8.800180 31 C 8.186765 11.701651 14.729317 8.496086 10.037637 32 H 2.769122 2.337692 6.065931 3.302333 4.099989 33 H 3.271466 3.889743 7.435385 2.588339 2.072547 34 H 3.395946 2.303298 6.348264 3.352709 2.058610 35 H 4.378562 4.951431 6.934989 2.524535 5.185753 36 H 4.785599 3.907396 5.443367 3.099028 5.164636 37 H 3.825291 4.602792 7.062297 3.843018 5.932343 38 H 5.198625 4.597104 6.384809 0.976462 2.440521 39 H 6.457123 4.490757 4.496052 2.322140 3.853691 40 H 6.932516 2.570384 2.607620 5.836782 5.200680 41 H 8.350054 5.192312 2.596309 4.753919 5.448808 42 H 5.850982 3.412651 6.090076 4.873481 2.130943 43 H 2.446808 6.810659 11.100096 6.172398 6.682428 44 H 7.999598 6.352466 7.067402 4.610144 3.128698 45 H 4.432394 8.685978 12.661083 7.041729 7.965063 46 H 4.899610 7.440472 10.142806 3.980802 6.039712 47 H 6.775534 10.845983 14.521419 8.507395 9.647211 48 H 7.111892 9.899995 12.406603 6.233168 8.151539 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686774 12.684499 0.000000 10 C 3.225039 2.970195 4.486087 10.372387 0.000000 11 C 2.493217 4.448517 5.927837 10.042247 1.560042 12 C 3.574480 2.424895 3.605097 10.418701 1.545763 13 C 4.665269 3.410804 4.381645 11.814024 1.533405 14 C 3.019232 5.375893 7.007244 10.087752 2.549316 15 C 1.297799 4.884256 6.486092 8.865858 2.552794 16 C 5.516055 4.292823 4.648329 12.914404 2.574927 17 C 5.491363 3.696593 4.702702 12.206115 2.546351 18 C 1.376179 5.981970 7.749316 6.861572 4.432241 19 C 6.845837 5.213175 5.191375 14.210637 3.864400 20 C 6.826389 4.720848 5.237985 13.559326 3.841439 21 C 6.047885 2.196904 1.322915 12.271427 3.592778 22 C 2.313636 6.461962 7.933926 7.770537 4.805822 23 C 7.388278 5.367057 5.445448 14.481183 4.329588 24 C 2.452006 6.698586 8.599555 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729536 4.116153 26 C 3.740933 7.871586 9.663089 4.830547 6.827413 27 C 2.827274 6.511913 8.592478 4.832112 5.603609 28 C 4.874852 8.731710 10.591227 3.508914 7.926339 29 C 4.211898 7.523604 9.620516 3.510231 6.895678 30 C 5.068024 8.580278 10.575992 2.591131 7.960836 31 C 6.462642 9.712700 11.714582 1.162479 9.278414 32 H 3.327777 4.960946 6.080588 10.932835 2.142671 33 H 2.957500 2.728610 4.163987 9.442320 2.158854 34 H 4.052679 3.300425 3.916868 11.098529 2.193348 35 H 2.786646 5.283350 7.156335 9.301381 2.825798 36 H 4.056751 5.498579 6.956657 11.050964 2.763859 37 H 3.253746 6.380986 7.967316 10.131019 3.498647 38 H 3.779309 1.924604 4.053507 9.705125 1.932045 39 H 5.262974 3.549462 4.946793 11.503294 2.706995 40 H 7.578350 6.047560 5.742879 15.050573 4.727332 41 H 7.568413 5.299460 5.827966 13.969153 4.711577 42 H 6.398506 3.226009 2.151713 12.878597 4.001159 43 H 3.357428 7.319023 8.674758 7.741889 5.824664 44 H 7.098063 2.102355 2.148974 11.892240 4.950476 45 H 4.104280 8.276871 9.910833 5.632042 7.117908 46 H 2.445611 5.775971 7.936490 5.652445 4.823334 47 H 5.841744 9.677730 11.461564 3.490391 8.904962 48 H 4.841544 7.667808 9.824753 3.492912 7.224366 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822152 4.485575 17 C 3.566686 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440609 5.902382 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840667 5.823002 20 C 4.740656 4.802543 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604577 6.108639 5.428060 22 C 3.911239 4.570743 6.186447 4.755022 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562482 7.038333 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558675 6.141965 26 C 6.165914 6.696807 8.332074 6.600560 4.727166 27 C 5.215391 5.817199 7.052325 5.366776 4.118164 28 C 7.356754 7.825345 9.435240 7.674177 5.974062 29 C 6.577242 7.084445 8.321752 6.637863 5.503194 30 C 7.538503 7.999559 9.435852 7.695203 6.303438 31 C 8.912710 9.321917 10.734790 9.000636 7.713839 32 H 1.094529 2.815318 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576946 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540504 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777448 3.744240 39 H 3.755430 3.871273 2.129541 3.635113 4.939407 40 H 5.147263 5.084136 3.426236 5.618062 6.463660 41 H 5.624588 5.710979 3.426277 5.385980 7.023884 42 H 5.083043 2.871313 3.912447 6.384243 5.611310 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009796 7.273819 6.979392 45 H 6.352768 6.869973 8.599349 6.909088 4.857624 46 H 4.561167 5.220495 6.206704 4.603974 3.709170 47 H 8.296815 8.726549 10.419211 8.650235 6.871337 48 H 7.040632 7.519317 8.571954 6.966080 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733856 4.287348 6.818518 4.491433 4.968096 22 C 6.653071 7.288291 1.372841 8.005438 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791059 1.469612 9.261210 9.159368 25 C 4.869841 4.320264 7.246759 5.536083 5.045463 26 C 9.122215 9.148242 2.509674 10.487169 10.513428 27 C 8.110638 7.571612 2.480084 9.410846 8.942283 28 C 10.317349 10.141871 3.778320 11.674589 11.519792 29 C 9.431079 8.739448 3.759510 10.714049 10.099491 30 C 10.461342 9.964245 4.270470 11.783217 11.337536 31 C 11.806488 11.181524 5.699102 13.113758 12.544877 32 H 2.737051 3.849669 4.306280 3.965764 4.815729 33 H 4.135067 4.487948 3.618178 5.466189 5.743634 34 H 2.891704 4.126895 4.774070 4.169120 5.121119 35 H 4.555614 3.838203 4.085086 5.574620 4.989636 36 H 3.359773 2.996227 5.340807 4.140543 3.838753 37 H 4.536606 4.625541 4.294873 5.497348 5.570175 38 H 4.016866 2.900670 4.922070 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662467 4.779968 7.091247 4.347847 5.340103 43 H 7.571429 8.327547 2.219110 8.913138 9.580150 44 H 5.756533 4.869191 7.952462 6.317575 5.499400 45 H 9.245047 9.539792 2.743336 10.612903 10.879471 46 H 7.347844 6.611934 2.666417 8.602723 7.970690 47 H 11.248743 11.171930 4.654449 12.614967 12.548757 48 H 9.771315 8.822300 4.627364 10.999164 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035120 8.843288 0.000000 24 C 7.812703 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589203 7.940978 0.000000 26 C 8.862134 3.026626 11.096590 1.402549 9.064188 27 C 7.970176 3.773517 9.753593 1.402124 7.743778 28 C 9.899341 4.409307 12.200116 2.423994 9.888164 29 C 9.106581 4.955320 10.987195 2.424555 8.688541 30 C 10.014652 5.216015 12.155831 2.801069 9.721275 31 C 11.241107 6.621021 13.425777 4.229720 10.797825 32 H 4.930326 4.212155 4.836408 5.685531 6.023366 33 H 3.204254 3.815499 6.126467 4.642659 3.869750 34 H 2.645209 4.589948 5.111001 6.037907 4.133856 35 H 6.389551 4.861599 5.729223 4.885455 6.511155 36 H 6.128669 5.779457 4.317203 6.388269 6.558664 37 H 6.990754 4.636521 5.931931 5.352029 7.578439 38 H 3.677788 5.656148 5.121139 5.612099 3.142320 39 H 4.678449 7.270168 3.372959 7.412486 4.269619 40 H 5.000001 8.506773 2.161903 9.977056 6.282070 41 H 5.756070 9.426845 2.144175 9.832058 5.514591 42 H 1.081217 6.932727 5.129941 8.201091 3.147972 43 H 7.601872 1.080651 9.814570 2.947165 8.461408 44 H 3.133818 8.477077 6.176580 8.506063 1.081398 45 H 9.018576 2.730278 11.340669 2.164135 9.447465 46 H 7.359701 4.036573 8.847542 2.145799 7.026544 47 H 10.755746 5.070228 13.190917 3.407444 10.804874 48 H 9.430089 5.897185 11.140170 3.408207 8.785154 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136968 8.072390 7.515530 8.387994 33 H 5.722982 4.950961 6.823955 6.188633 7.029300 34 H 7.064714 6.497760 8.284414 7.805213 8.616524 35 H 6.221849 4.672672 7.160937 5.858525 7.009840 36 H 7.681647 6.353272 8.739100 7.592294 8.704873 37 H 6.510063 5.542127 7.606036 6.792165 7.733735 38 H 6.935841 5.266456 7.790157 6.342401 7.536044 39 H 8.799237 7.013718 9.684904 8.089069 9.373512 40 H 11.144189 10.235113 12.380560 11.565741 12.578981 41 H 11.211406 9.484438 12.144838 10.563668 11.854748 42 H 9.182150 8.519735 10.299904 9.712202 10.545946 43 H 2.919663 4.319346 4.254877 5.319400 5.297115 44 H 9.628450 8.158827 10.340772 8.982166 10.048052 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346532 3.260658 0.000000 34 H 9.978134 2.602796 1.779958 0.000000 35 H 8.251243 3.058822 4.252117 4.736962 0.000000 36 H 9.983288 2.498966 4.712832 4.525490 1.776459 37 H 9.042159 2.476299 4.854052 4.871672 1.774445 38 H 8.703368 4.031755 2.589338 3.459934 3.477966 39 H 10.522053 4.307730 4.524262 4.585401 3.528871 40 H 13.936270 4.492657 6.144198 4.648944 6.446975 41 H 12.999046 5.794671 6.597302 6.122058 5.549833 42 H 11.818765 4.889799 3.589298 2.545014 6.822234 43 H 6.631451 5.145561 4.654402 5.370172 5.918741 44 H 11.027692 6.955229 4.763435 5.186010 7.107045 45 H 4.580329 6.837416 5.915392 7.075650 6.690383 46 H 4.597039 5.568315 4.474321 5.998612 3.809718 47 H 2.673508 8.950711 7.707118 9.120078 8.182318 48 H 2.674384 8.044791 6.687097 8.335589 6.072924 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812851 0.000000 39 H 3.147056 4.691986 2.415591 0.000000 40 H 4.946927 6.145430 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770414 2.500501 4.298466 42 H 6.392527 7.163951 4.507656 5.346123 4.635683 43 H 6.816070 5.598818 6.649559 8.330702 9.346437 44 H 7.242013 8.324912 3.666387 4.653248 7.098190 45 H 7.995444 6.727354 7.455601 9.302923 11.180912 46 H 5.518159 4.924177 4.365713 5.997836 9.479404 47 H 9.726736 8.522579 8.816993 10.741563 13.282997 48 H 7.835595 7.201617 6.436631 8.065926 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217538 0.000000 43 H 10.472029 7.596047 0.000000 44 H 5.778472 4.165007 9.283893 0.000000 45 H 11.649232 9.215900 2.257408 10.094308 0.000000 46 H 8.466179 7.973124 4.789495 7.416574 4.295727 47 H 13.195582 11.109026 4.704659 11.264524 2.453956 48 H 10.508270 10.124992 6.341303 8.960037 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475263526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2335 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3231 510. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000618 -0.000002509 -0.000001712 2 9 0.000000370 -0.000001925 -0.000000036 3 9 -0.000000302 0.000001108 0.000000271 4 8 -0.000000419 0.000001287 0.000000649 5 7 0.000000072 -0.000000395 0.000002440 6 7 -0.000000317 -0.000000344 -0.000001085 7 7 -0.000000686 0.000000147 0.000003409 8 7 -0.000000356 -0.000000855 0.000004449 9 7 -0.000000638 0.000001828 -0.000000489 10 6 -0.000000152 -0.000000015 0.000000341 11 6 0.000000218 -0.000000258 -0.000001370 12 6 0.000000174 -0.000001098 0.000001051 13 6 0.000000049 0.000000320 0.000000203 14 6 -0.000000111 0.000000996 -0.000002130 15 6 0.000000322 -0.000000781 -0.000001599 16 6 0.000000261 -0.000000480 -0.000000480 17 6 -0.000000261 0.000001593 0.000000605 18 6 0.000000498 -0.000000887 -0.000001328 19 6 -0.000000321 -0.000000424 -0.000000320 20 6 -0.000000398 0.000001852 0.000000536 21 6 0.000000432 -0.000002008 0.000003321 22 6 0.000000331 -0.000002292 -0.000001593 23 6 0.000000079 0.000000835 0.000000631 24 6 0.000000086 -0.000000387 -0.000001275 25 6 0.000000509 0.000000315 0.000003809 26 6 0.000000241 -0.000000981 -0.000001538 27 6 -0.000000131 0.000000906 -0.000000673 28 6 0.000000067 -0.000000414 -0.000001466 29 6 -0.000000191 0.000001524 -0.000000616 30 6 -0.000000322 0.000000752 -0.000000763 31 6 0.000000268 0.000001654 -0.000000926 32 1 0.000000337 -0.000001168 -0.000001596 33 1 0.000000127 -0.000001164 0.000001149 34 1 0.000000397 -0.000001958 0.000000842 35 1 -0.000000257 0.000001594 -0.000001953 36 1 -0.000000160 0.000001210 -0.000002230 37 1 0.000000062 0.000000531 -0.000003309 38 1 -0.000000210 0.000001167 0.000001474 39 1 -0.000000523 0.000002364 0.000000649 40 1 0.000000312 -0.000001169 -0.000000180 41 1 -0.000000542 0.000002853 0.000000776 42 1 0.000000317 -0.000002370 0.000002973 43 1 0.000000681 -0.000003032 -0.000001757 44 1 -0.000000482 0.000001123 0.000004975 45 1 0.000000461 -0.000002058 -0.000001675 46 1 -0.000000300 0.000001477 -0.000000664 47 1 0.000000253 -0.000000997 -0.000001463 48 1 -0.000000460 0.000002537 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001370 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 0.000000089 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= 3.41D-11 DEPred=-1.28D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.07159818D-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: 0.27867 0.72133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63847 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77717 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 -0.00000 0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 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0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 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0.00473 D25 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 -0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 -0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 -0.00000 -0.00001 -0.91714 D31 1.24913 -0.00000 -0.00001 -0.00000 -0.00001 1.24912 D32 -2.98516 -0.00000 -0.00000 -0.00000 -0.00001 -2.98517 D33 -2.98773 -0.00000 -0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82146 -0.00000 -0.00000 0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 -0.00000 -0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 -0.00001 -0.00000 -0.00001 1.17938 D37 -2.93753 -0.00000 -0.00001 -0.00000 -0.00001 -2.93754 D38 -0.88864 -0.00000 -0.00001 -0.00000 -0.00001 -0.88864 D39 1.16920 -0.00000 0.00000 -0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 -0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 -0.00000 0.00000 -3.01619 D42 -3.06273 -0.00000 -0.00000 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-3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.196498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706905 2.571203 2 9 0 -3.564566 -1.105320 1.741168 3 9 0 -7.000136 -1.093522 -1.430086 4 8 0 -0.861770 0.275491 -1.258429 5 7 0 -2.122307 2.034145 0.721369 6 7 0 1.547174 -1.025369 0.236486 7 7 0 -1.818832 2.733228 -0.392170 8 7 0 -3.501163 3.733169 0.724264 9 7 0 8.640344 0.951401 -1.672333 10 6 0 -1.551567 -0.213999 -0.138219 11 6 0 -0.886395 -1.566803 0.263278 12 6 0 -1.423460 0.801866 1.019793 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802938 -2.518183 -0.931502 15 6 0 0.476648 -1.387760 0.874396 16 6 0 -3.962204 -0.885177 0.468905 17 6 0 -3.505773 -0.253409 -1.770220 18 6 0 2.647601 -0.971230 1.061107 19 6 0 -5.297947 -1.106806 0.179767 20 6 0 -4.837866 -0.462823 -2.111786 21 6 0 -3.127361 2.640799 1.370100 22 6 0 2.399824 -1.308851 2.368513 23 6 0 -5.713306 -0.886413 -1.124687 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675515 3.740232 -0.346798 26 6 0 5.121647 -0.596126 1.253092 27 6 0 4.007551 -0.140644 -0.839281 28 6 0 6.330158 -0.206247 0.701561 29 6 0 5.211353 0.250878 -1.402132 30 6 0 6.381973 0.221133 -0.632898 31 6 0 7.627028 0.623683 -1.206342 32 1 0 -1.531039 -2.011385 1.027984 33 1 0 -0.364670 1.030351 1.166972 34 1 0 -1.837367 0.404575 1.946598 35 1 0 -0.144503 -2.104953 -1.696931 36 1 0 -1.792992 -2.678365 -1.366038 37 1 0 -0.405634 -3.485381 -0.613011 38 1 0 -1.054407 1.230732 -1.320751 39 1 0 -2.797409 0.069862 -2.524664 40 1 0 -5.986398 -1.439293 0.947406 41 1 0 -5.196561 -0.303444 -3.122338 42 1 0 -3.541990 2.262159 2.294083 43 1 0 3.082639 -1.341125 3.205488 44 1 0 -2.695535 4.502746 -1.113345 45 1 0 5.102662 -0.931965 2.284639 46 1 0 3.095843 -0.119961 -1.425698 47 1 0 7.237113 -0.232927 1.296024 48 1 0 5.251797 0.581242 -2.434675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602955 4.267239 6.291518 0.000000 5 N 5.065150 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802169 7 N 5.923238 4.725798 6.524354 2.776120 1.349364 8 N 7.145669 4.944602 6.338847 4.780481 2.188135 9 N 9.346871 12.839077 15.775456 9.535111 11.078664 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662765 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964929 4.387510 5.647984 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946700 3.789755 6.065029 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128630 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628524 11.122762 5.182873 6.602924 25 C 7.064431 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547422 7.725019 27 C 4.970870 8.057684 11.064638 4.905012 6.688834 28 C 6.075239 9.989728 13.528781 7.469770 8.744364 29 C 6.288261 9.419997 12.285302 6.074872 7.840399 30 C 6.762082 10.311610 13.470140 7.270905 8.800217 31 C 8.186766 11.701668 14.729317 8.496096 10.037679 32 H 2.769124 2.337695 6.065938 3.302333 4.099990 33 H 3.271447 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303302 6.348265 3.352709 2.058610 35 H 4.378572 4.951426 6.934976 2.524533 5.185751 36 H 4.785605 3.907387 5.443361 3.099036 5.164636 37 H 3.825306 4.602793 7.062299 3.843018 5.932344 38 H 5.198608 4.597106 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850973 3.412643 6.090057 4.873476 2.130943 43 H 2.446807 6.810666 11.100099 6.172387 6.682421 44 H 7.999580 6.352469 7.067398 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041713 7.965036 46 H 4.899611 7.440498 10.142812 3.980837 6.039798 47 H 6.775534 10.845989 14.521417 8.507386 9.647206 48 H 7.111893 9.900020 12.406606 6.233196 8.151622 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954662 2.253119 0.000000 9 N 7.606857 10.686818 12.684561 0.000000 10 C 3.225046 2.970196 4.486083 10.372401 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574496 2.424895 3.605097 10.418735 1.545763 13 C 4.665272 3.410805 4.381636 11.814033 1.533405 14 C 3.019225 5.375894 7.007238 10.087736 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648321 12.914415 2.574927 17 C 5.491363 3.696591 4.702688 12.206117 2.546351 18 C 1.376179 5.981976 7.749331 6.861573 4.432244 19 C 6.845841 5.213177 5.191365 14.210646 3.864400 20 C 6.826389 4.720846 5.237968 13.559325 3.841438 21 C 6.047904 2.196903 1.322916 12.271484 3.592773 22 C 2.313636 6.461952 7.933925 7.770539 4.805818 23 C 7.388279 5.367058 5.445433 14.481185 4.329588 24 C 2.452006 6.698604 8.599583 5.392198 5.541387 25 C 6.393926 1.322884 1.352374 11.729590 4.116152 26 C 3.740935 7.871577 9.663090 4.830547 6.827411 27 C 2.827273 6.511973 8.592548 4.832112 5.603629 28 C 4.874852 8.731712 10.591241 3.508915 7.926340 29 C 4.211897 7.523668 9.620594 3.510231 6.895699 30 C 5.068025 8.580313 10.576042 2.591131 7.960848 31 C 6.462643 9.712741 11.714640 1.162478 9.278427 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957522 2.728607 4.163989 9.442360 2.158854 34 H 4.052696 3.300425 3.916868 11.098564 2.193349 35 H 2.786642 5.283348 7.156327 9.301368 2.825795 36 H 4.056747 5.498584 6.956650 11.050951 2.763861 37 H 3.253731 6.380987 7.967313 10.130987 3.498647 38 H 3.779313 1.924604 4.053503 9.705144 1.932045 39 H 5.262973 3.549459 4.946779 11.503294 2.706995 40 H 7.578355 6.047562 5.742870 15.050583 4.727331 41 H 7.568411 5.299457 5.827947 13.969148 4.711577 42 H 6.398526 3.226009 2.151714 12.878657 4.001154 43 H 3.357428 7.319010 8.674755 7.741893 5.824659 44 H 7.098076 2.102355 2.148974 11.892295 4.950477 45 H 4.104284 8.276836 9.910804 5.632042 7.117898 46 H 2.445607 5.776062 7.936588 5.652445 4.823366 47 H 5.841745 9.677717 11.461561 3.490392 8.904959 48 H 4.841542 7.667898 9.824858 3.492912 7.224394 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570740 6.186446 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562501 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696808 8.332072 6.600566 4.727167 27 C 5.215389 5.817247 7.052338 5.366750 4.118163 28 C 7.356755 7.825353 9.435241 7.674178 5.974062 29 C 6.577239 7.084493 8.321765 6.637837 5.503193 30 C 7.538502 7.999588 9.435859 7.695191 6.303438 31 C 8.912709 9.321950 10.734798 9.000622 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912435 6.384236 5.611316 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352773 6.869954 8.599343 6.909107 4.857627 46 H 4.561163 5.220564 6.206725 4.603932 3.709168 47 H 8.296817 8.726546 10.419208 8.650242 6.871338 48 H 7.040628 7.519380 8.571972 6.966044 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287335 6.818534 4.491422 4.968081 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159366 25 C 4.869841 4.320258 7.246767 5.536081 5.045455 26 C 9.122217 9.148237 2.509675 10.487171 10.513424 27 C 8.110652 7.571618 2.480084 9.410857 8.942286 28 C 10.317353 10.141867 3.778320 11.674592 11.519788 29 C 9.431094 8.739455 3.759510 10.714060 10.099494 30 C 10.461352 9.964246 4.270471 11.783224 11.337535 31 C 11.806499 11.181525 5.699103 13.113767 12.544876 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891706 4.126895 4.774083 4.169122 5.121119 35 H 4.555605 3.838192 4.085088 5.574610 4.989624 36 H 3.359765 2.996230 5.340806 4.140534 3.838753 37 H 4.536606 4.625542 4.294865 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662454 4.779953 7.091267 4.347831 5.340085 43 H 7.571432 8.327543 2.219110 8.913143 9.580147 44 H 5.756533 4.869186 7.952469 6.317575 5.499395 45 H 9.245045 9.539783 2.743337 10.612903 10.879464 46 H 7.347864 6.611946 2.666417 8.602738 7.970697 47 H 11.248744 11.171923 4.654449 12.614968 12.548751 48 H 9.771334 8.822311 4.627364 10.999177 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812731 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589198 7.940999 0.000000 26 C 8.862139 3.026625 11.096589 1.402550 9.064182 27 C 7.970242 3.773518 9.753599 1.402124 7.743844 28 C 9.899357 4.409307 12.200115 2.423994 9.888170 29 C 9.106653 4.955321 10.987200 2.424555 8.688614 30 C 10.014700 5.216017 12.155833 2.801069 9.721317 31 C 11.241160 6.621023 13.425780 4.229721 10.797875 32 H 4.930324 4.212156 4.836414 5.685530 6.023367 33 H 3.204257 3.815494 6.126466 4.642683 3.869749 34 H 2.645209 4.589949 5.111002 6.037928 4.133856 35 H 6.389544 4.861606 5.729211 4.885452 6.511149 36 H 6.128662 5.779459 4.317198 6.388264 6.558665 37 H 6.990751 4.636525 5.931933 5.352012 7.578437 38 H 3.677784 5.656135 5.121141 5.612103 3.142318 39 H 4.678436 7.270162 3.372959 7.412483 4.269611 40 H 4.999992 8.506779 2.161903 9.977063 6.282069 41 H 5.756054 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932734 5.129922 8.201124 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461398 44 H 3.133818 8.477068 6.176577 8.506083 1.081399 45 H 9.018553 2.730277 11.340667 2.164136 9.447429 46 H 7.359792 4.036575 8.847551 2.145799 7.026642 47 H 10.755747 5.070228 13.190914 3.407444 10.804862 48 H 9.430184 5.897187 11.140177 3.408207 8.785256 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387993 33 H 5.722982 4.951020 6.823965 6.188691 7.029336 34 H 7.064718 6.497805 8.284424 7.805259 8.616554 35 H 6.221859 4.672647 7.160941 5.858501 7.009831 36 H 7.681654 6.353252 8.739102 7.592273 8.704863 37 H 6.510067 5.542081 7.606031 6.792118 7.733708 38 H 6.935829 5.266489 7.790151 6.342435 7.536059 39 H 8.799229 7.013723 9.684897 8.089073 9.373511 40 H 11.144193 10.235124 12.380565 11.565752 12.578990 41 H 11.211399 9.484437 12.144830 10.563667 11.854744 42 H 9.182160 8.519801 10.299925 9.712274 10.545997 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628440 8.158894 10.340775 8.982241 10.048094 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346571 3.260657 0.000000 34 H 9.978167 2.602797 1.779958 0.000000 35 H 8.251232 3.058822 4.252122 4.736964 0.000000 36 H 9.983277 2.498965 4.712835 4.525489 1.776459 37 H 9.042129 2.476301 4.854055 4.871675 1.774444 38 H 8.703385 4.031756 2.589334 3.459932 3.477964 39 H 10.522052 4.307735 4.524260 4.585401 3.528862 40 H 13.936279 4.492662 6.144199 4.648946 6.446965 41 H 12.999041 5.794677 6.597299 6.122058 5.549821 42 H 11.818822 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654394 5.370171 5.918749 44 H 11.027742 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837420 5.915368 7.075635 6.690407 46 H 4.597039 5.568310 4.474406 5.998674 3.809672 47 H 2.673509 8.950712 7.707115 9.120079 8.182330 48 H 2.674384 8.044786 6.687171 8.335647 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946916 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346109 4.635668 43 H 6.816073 5.598823 6.649544 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653242 7.098190 45 H 7.995461 6.727379 7.455574 9.302911 11.180914 46 H 5.518125 4.924109 4.365772 5.997848 9.479418 47 H 9.726744 8.522584 8.816978 10.741553 13.283000 48 H 7.835564 7.201555 6.436682 8.065935 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778464 4.165007 9.283881 0.000000 45 H 11.649225 9.215884 2.257403 10.094268 0.000000 46 H 8.466181 7.973211 4.789499 7.416674 4.295727 47 H 13.195573 11.109034 4.704658 11.264509 2.453955 48 H 10.508270 10.125084 6.341308 8.960145 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471344589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2275 79. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000540 -0.000002518 -0.000001708 2 9 0.000000342 -0.000001837 -0.000000459 3 9 -0.000000245 0.000001113 0.000000321 4 8 -0.000000243 0.000001198 0.000000514 5 7 0.000000148 -0.000000885 0.000002412 6 7 0.000000149 -0.000000183 -0.000001176 7 7 -0.000000186 0.000000301 0.000003109 8 7 0.000000064 -0.000000815 0.000004306 9 7 -0.000000326 0.000001961 -0.000000603 10 6 0.000000003 0.000000087 0.000000121 11 6 0.000000121 -0.000000326 -0.000001274 12 6 0.000000134 -0.000001056 0.000001146 13 6 -0.000000101 0.000000322 0.000000224 14 6 -0.000000080 0.000000860 -0.000002231 15 6 0.000000185 -0.000000859 -0.000001363 16 6 0.000000202 -0.000000659 0.000000156 17 6 -0.000000328 0.000001583 0.000000451 18 6 0.000000260 -0.000000947 -0.000001352 19 6 0.000000101 -0.000000397 0.000000029 20 6 -0.000000333 0.000001880 0.000000505 21 6 0.000000109 -0.000001410 0.000003258 22 6 0.000000518 -0.000002234 -0.000001722 23 6 -0.000000221 0.000000866 0.000000235 24 6 0.000000096 -0.000000362 -0.000001207 25 6 -0.000000298 0.000000207 0.000004335 26 6 0.000000179 -0.000001068 -0.000001491 27 6 -0.000000149 0.000000940 -0.000000718 28 6 0.000000142 -0.000000506 -0.000001209 29 6 -0.000000376 0.000001565 -0.000000686 30 6 -0.000000165 0.000000832 -0.000000872 31 6 -0.000000167 0.000001476 -0.000000762 32 1 0.000000247 -0.000001084 -0.000001594 33 1 0.000000191 -0.000001181 0.000001159 34 1 0.000000339 -0.000002008 0.000000837 35 1 -0.000000231 0.000001643 -0.000001952 36 1 -0.000000160 0.000001250 -0.000002207 37 1 0.000000020 0.000000565 -0.000003249 38 1 -0.000000294 0.000001212 0.000001498 39 1 -0.000000475 0.000002342 0.000000680 40 1 0.000000215 -0.000001176 -0.000000203 41 1 -0.000000573 0.000002837 0.000000766 42 1 0.000000335 -0.000002427 0.000003006 43 1 0.000000636 -0.000003048 -0.000001808 44 1 -0.000000371 0.000000943 0.000005014 45 1 0.000000477 -0.000002075 -0.000001797 46 1 -0.000000247 0.000001512 -0.000000606 47 1 0.000000275 -0.000001022 -0.000001506 48 1 -0.000000457 0.000002589 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005014 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.05D-11 DEPred=-4.20D-11 R= 4.88D-01 Trust test= 4.88D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.82635544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68438 0.31562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 0.00000 -0.00000 1.92344 A31 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.133491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706910 2.571204 2 9 0 -3.564565 -1.105315 1.741170 3 9 0 -7.000138 -1.093521 -1.430081 4 8 0 -0.861770 0.275486 -1.258432 5 7 0 -2.122303 2.034146 0.721363 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818828 2.733225 -0.392178 8 7 0 -3.501155 3.733173 0.724255 9 7 0 8.640340 0.951414 -1.672329 10 6 0 -1.551566 -0.214001 -0.138220 11 6 0 -0.886396 -1.566805 0.263279 12 6 0 -1.423457 0.801866 1.019789 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802940 -2.518188 -0.931499 15 6 0 0.476647 -1.387762 0.874397 16 6 0 -3.962204 -0.885175 0.468908 17 6 0 -3.505774 -0.253413 -1.770220 18 6 0 2.647600 -0.971232 1.061108 19 6 0 -5.297948 -1.106803 0.179771 20 6 0 -4.837868 -0.462827 -2.111785 21 6 0 -3.127354 2.640803 1.370093 22 6 0 2.399824 -1.308856 2.368513 23 6 0 -5.713307 -0.886414 -1.124684 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675509 3.740231 -0.346807 26 6 0 5.121648 -0.596142 1.253088 27 6 0 4.007546 -0.140625 -0.839274 28 6 0 6.330159 -0.206260 0.701558 29 6 0 5.211347 0.250900 -1.402124 30 6 0 6.381970 0.221139 -0.632895 31 6 0 7.627025 0.623693 -1.206338 32 1 0 -1.531041 -2.011384 1.027986 33 1 0 -0.364667 1.030350 1.166967 34 1 0 -1.837365 0.404578 1.946596 35 1 0 -0.144504 -2.104960 -1.696928 36 1 0 -1.792994 -2.678369 -1.366035 37 1 0 -0.405637 -3.485385 -0.613006 38 1 0 -1.054406 1.230727 -1.320756 39 1 0 -2.797410 0.069855 -2.524665 40 1 0 -5.986399 -1.439288 0.947411 41 1 0 -5.196563 -0.303450 -3.122337 42 1 0 -3.541983 2.262166 2.294078 43 1 0 3.082639 -1.341129 3.205488 44 1 0 -2.695529 4.502743 -1.113357 45 1 0 5.102666 -0.931997 2.284630 46 1 0 3.095836 -0.119930 -1.425687 47 1 0 7.237116 -0.232952 1.296017 48 1 0 5.251788 0.581278 -2.434663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065154 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802165 7 N 5.923243 4.725797 6.524354 2.776119 1.349364 8 N 7.145674 4.944603 6.338850 4.780482 2.188135 9 N 9.346871 12.839074 15.775455 9.535108 11.078652 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662769 2.956700 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387510 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946704 3.789756 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122761 5.182872 6.602919 25 C 7.064435 5.350644 6.575793 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547424 7.725023 27 C 4.970870 8.057679 11.064636 4.905006 6.688816 28 C 6.075239 9.989727 13.528781 7.469771 8.744365 29 C 6.288261 9.419992 12.285300 6.074866 7.840381 30 C 6.762082 10.311606 13.470139 7.270902 8.800208 31 C 8.186766 11.701665 14.729316 8.496093 10.037669 32 H 2.769123 2.337694 6.065937 3.302333 4.099990 33 H 3.271452 3.889745 7.435385 2.588338 2.072547 34 H 3.395938 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951426 6.934978 2.524533 5.185750 36 H 4.785604 3.907389 5.443362 3.099035 5.164636 37 H 3.825302 4.602793 7.062299 3.843017 5.932344 38 H 5.198611 4.597106 6.384811 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412645 6.090060 4.873477 2.130944 43 H 2.446807 6.810665 11.100099 6.172390 6.682423 44 H 7.999585 6.352469 7.067400 4.610143 3.128699 45 H 4.432395 8.685982 12.661083 7.041718 7.965047 46 H 4.899611 7.440491 10.142809 3.980825 6.039771 47 H 6.775534 10.845989 14.521418 8.507389 9.647211 48 H 7.111893 9.900013 12.406604 6.233187 8.151597 6 7 8 9 10 6 N 0.000000 7 N 5.084508 0.000000 8 N 6.954658 2.253119 0.000000 9 N 7.606857 10.686806 12.684545 0.000000 10 C 3.225044 2.970196 4.486083 10.372398 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574493 2.424895 3.605097 10.418727 1.545763 13 C 4.665271 3.410805 4.381638 11.814030 1.533405 14 C 3.019227 5.375893 7.007239 10.087740 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516059 4.292825 4.648323 12.914413 2.574927 17 C 5.491363 3.696592 4.702690 12.206116 2.546351 18 C 1.376179 5.981975 7.749328 6.861573 4.432243 19 C 6.845840 5.213177 5.191367 14.210643 3.864400 20 C 6.826389 4.720847 5.237971 13.559324 3.841438 21 C 6.047900 2.196903 1.322916 12.271471 3.592774 22 C 2.313636 6.461954 7.933926 7.770538 4.805819 23 C 7.388279 5.367058 5.445436 14.481184 4.329588 24 C 2.452006 6.698599 8.599576 5.392199 5.541385 25 C 6.393922 1.322884 1.352374 11.729576 4.116152 26 C 3.740934 7.871582 9.663093 4.830547 6.827413 27 C 2.827273 6.511954 8.592528 4.832112 5.603623 28 C 4.874852 8.731713 10.591240 3.508915 7.926340 29 C 4.211898 7.523648 9.620572 3.510231 6.895693 30 C 5.068025 8.580303 10.576029 2.591131 7.960845 31 C 6.462643 9.712730 11.714625 1.162478 9.278423 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957517 2.728608 4.163989 9.442351 2.158854 34 H 4.052693 3.300425 3.916868 11.098556 2.193349 35 H 2.786644 5.283347 7.156327 9.301372 2.825795 36 H 4.056748 5.498583 6.956652 11.050955 2.763861 37 H 3.253733 6.380986 7.967313 10.130995 3.498647 38 H 3.779311 1.924603 4.053503 9.705138 1.932045 39 H 5.262973 3.549459 4.946781 11.503292 2.706995 40 H 7.578354 6.047562 5.742872 15.050580 4.727331 41 H 7.568411 5.299458 5.827950 13.969148 4.711577 42 H 6.398522 3.226009 2.151714 12.878643 4.001155 43 H 3.357428 7.319013 8.674757 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892279 4.950477 45 H 4.104282 8.276849 9.910818 5.632042 7.117902 46 H 2.445609 5.776033 7.936557 5.652445 4.823356 47 H 5.841744 9.677723 11.461567 3.490392 8.904961 48 H 4.841543 7.667870 9.824827 3.492912 7.224386 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562497 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165915 6.696810 8.332073 6.600563 4.727167 27 C 5.215389 5.817234 7.052334 5.366758 4.118163 28 C 7.356754 7.825353 9.435241 7.674176 5.974062 29 C 6.577240 7.084480 8.321761 6.637845 5.503194 30 C 7.538502 7.999581 9.435857 7.695194 6.303438 31 C 8.912710 9.321943 10.734796 9.000625 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084137 3.426236 5.618058 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912437 6.384238 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869963 8.599345 6.909100 4.857626 46 H 4.561165 5.220543 6.206718 4.603945 3.709169 47 H 8.296816 8.726550 10.419210 8.650239 6.871338 48 H 7.040629 7.519362 8.571966 6.966055 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287337 6.818531 4.491424 4.968083 22 C 6.653074 7.288289 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910816 7.791058 1.469612 9.261215 9.159366 25 C 4.869841 4.320259 7.246765 5.536082 5.045457 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110648 7.571615 2.480084 9.410854 8.942284 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431090 8.739452 3.759510 10.714057 10.099492 30 C 10.461349 9.964245 4.270470 11.783222 11.337534 31 C 11.806496 11.181524 5.699103 13.113765 12.544876 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618189 5.466190 5.743632 34 H 2.891706 4.126895 4.774081 4.169122 5.121119 35 H 4.555606 3.838193 4.085088 5.574611 4.989626 36 H 3.359767 2.996230 5.340806 4.140536 3.838753 37 H 4.536606 4.625542 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662457 4.779955 7.091264 4.347834 5.340087 43 H 7.571432 8.327544 2.219110 8.913143 9.580148 44 H 5.756534 4.869187 7.952467 6.317576 5.499396 45 H 9.245047 9.539786 2.743336 10.612905 10.879466 46 H 7.347857 6.611941 2.666417 8.602733 7.970694 47 H 11.248745 11.171925 4.654449 12.614969 12.548752 48 H 9.771328 8.822306 4.627364 10.999173 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812725 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589199 7.940994 0.000000 26 C 8.862141 3.026626 11.096590 1.402549 9.064186 27 C 7.970223 3.773518 9.753596 1.402124 7.743823 28 C 9.899356 4.409307 12.200116 2.423994 9.888170 29 C 9.106633 4.955321 10.987197 2.424555 8.688591 30 C 10.014688 5.216016 12.155832 2.801069 9.721306 31 C 11.241148 6.621022 13.425779 4.229721 10.797861 32 H 4.930325 4.212156 4.836413 5.685530 6.023367 33 H 3.204256 3.815495 6.126466 4.642678 3.869749 34 H 2.645209 4.589949 5.111002 6.037923 4.133856 35 H 6.389544 4.861605 5.729213 4.885453 6.511149 36 H 6.128663 5.779458 4.317199 6.388265 6.558665 37 H 6.990752 4.636523 5.931933 5.352015 7.578437 38 H 3.677785 5.656137 5.121141 5.612101 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999994 8.506778 2.161903 9.977062 6.282070 41 H 5.756056 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932734 5.129925 8.201117 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461401 44 H 3.133818 8.477070 6.176578 8.506078 1.081399 45 H 9.018565 2.730277 11.340668 2.164135 9.447443 46 H 7.359764 4.036574 8.847547 2.145799 7.026610 47 H 10.755752 5.070228 13.190915 3.407444 10.804869 48 H 9.430156 5.897186 11.140174 3.408207 8.785224 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722985 4.951004 6.823965 6.188675 7.029327 34 H 7.064719 6.497792 8.284424 7.805247 8.616547 35 H 6.221856 4.672655 7.160940 5.858509 7.009834 36 H 7.681651 6.353258 8.739100 7.592280 8.704866 37 H 6.510063 5.542094 7.606029 6.792131 7.733714 38 H 6.935832 5.266478 7.790152 6.342423 7.536054 39 H 8.799230 7.013720 9.684898 8.089070 9.373510 40 H 11.144193 10.235121 12.380565 11.565749 12.578988 41 H 11.211400 9.484435 12.144831 10.563665 11.854743 42 H 9.182162 8.519783 10.299924 9.712254 10.545985 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628445 8.158873 10.340776 8.982218 10.048082 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346562 3.260658 0.000000 34 H 9.978160 2.602797 1.779958 0.000000 35 H 8.251236 3.058822 4.252121 4.736963 0.000000 36 H 9.983280 2.498965 4.712835 4.525490 1.776459 37 H 9.042136 2.476301 4.854054 4.871675 1.774444 38 H 8.703380 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307734 4.524260 4.585400 3.528863 40 H 13.936277 4.492661 6.144199 4.648945 6.446966 41 H 12.999040 5.794676 6.597300 6.122058 5.549822 42 H 11.818809 4.889797 3.589302 2.545015 6.822227 43 H 6.631454 5.145561 4.654396 5.370172 5.918748 44 H 11.027728 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837419 5.915379 7.075643 6.690399 46 H 4.597039 5.568312 4.474381 5.998656 3.809687 47 H 2.673509 8.950711 7.707120 9.120082 8.182325 48 H 2.674384 8.044787 6.687150 8.335631 6.072899 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346111 4.635670 43 H 6.816072 5.598821 6.649546 8.330697 9.346443 44 H 7.242015 8.324911 3.666386 4.653243 7.098191 45 H 7.995455 6.727368 7.455582 9.302914 11.180915 46 H 5.518136 4.924129 4.365752 5.997842 9.479413 47 H 9.726740 8.522579 8.816983 10.741555 13.283001 48 H 7.835574 7.201572 6.436665 8.065931 11.908734 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778465 4.165007 9.283883 0.000000 45 H 11.649226 9.215895 2.257405 10.094283 0.000000 46 H 8.466178 7.973185 4.789497 7.416641 4.295727 47 H 13.195575 11.109038 4.704659 11.264516 2.453955 48 H 10.508267 10.125057 6.341306 8.960110 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472478493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3500 3264. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000561 -0.000002514 -0.000001686 2 9 0.000000389 -0.000001872 -0.000000268 3 9 -0.000000190 0.000001121 0.000000327 4 8 -0.000000248 0.000001170 0.000000527 5 7 0.000000040 -0.000000817 0.000002519 6 7 0.000000078 -0.000000208 -0.000001211 7 7 -0.000000138 0.000000324 0.000003038 8 7 0.000000031 -0.000000941 0.000004425 9 7 -0.000000346 0.000001946 -0.000000597 10 6 -0.000000014 0.000000052 0.000000150 11 6 0.000000105 -0.000000318 -0.000001311 12 6 0.000000169 -0.000001121 0.000001123 13 6 -0.000000023 0.000000340 0.000000249 14 6 -0.000000082 0.000000875 -0.000002222 15 6 0.000000237 -0.000000840 -0.000001392 16 6 0.000000070 -0.000000622 -0.000000111 17 6 -0.000000351 0.000001581 0.000000458 18 6 0.000000225 -0.000000947 -0.000001353 19 6 0.000000043 -0.000000394 -0.000000063 20 6 -0.000000392 0.000001856 0.000000558 21 6 0.000000083 -0.000001394 0.000003256 22 6 0.000000479 -0.000002258 -0.000001644 23 6 -0.000000167 0.000000858 0.000000324 24 6 0.000000114 -0.000000358 -0.000001204 25 6 -0.000000234 0.000000236 0.000004262 26 6 0.000000274 -0.000001044 -0.000001459 27 6 -0.000000135 0.000000957 -0.000000808 28 6 0.000000153 -0.000000436 -0.000001381 29 6 -0.000000195 0.000001554 -0.000000610 30 6 -0.000000106 0.000000846 -0.000000892 31 6 -0.000000347 0.000001425 -0.000000679 32 1 0.000000261 -0.000001093 -0.000001590 33 1 0.000000195 -0.000001171 0.000001161 34 1 0.000000343 -0.000001995 0.000000837 35 1 -0.000000236 0.000001637 -0.000001947 36 1 -0.000000156 0.000001247 -0.000002205 37 1 0.000000022 0.000000563 -0.000003253 38 1 -0.000000301 0.000001247 0.000001494 39 1 -0.000000467 0.000002352 0.000000670 40 1 0.000000246 -0.000001172 -0.000000209 41 1 -0.000000565 0.000002843 0.000000761 42 1 0.000000362 -0.000002403 0.000002940 43 1 0.000000646 -0.000003045 -0.000001802 44 1 -0.000000377 0.000000961 0.000005006 45 1 0.000000460 -0.000002064 -0.000001769 46 1 -0.000000272 0.000001492 -0.000000613 47 1 0.000000234 -0.000001014 -0.000001495 48 1 -0.000000481 0.000002558 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001362 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 0.000000016 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= -7.28D-12 DEPred=-6.13D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.95278575D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02609 D63 1.92640 -0.00000 0.00000 -0.00001 -0.00001 1.92639 D64 -1.24223 -0.00000 0.00000 -0.00000 -0.00000 -1.24224 D65 -2.17898 -0.00000 0.00000 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0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04983 -0.00000 0.00000 -0.00001 -0.00001 -3.04984 D90 0.09231 -0.00000 0.00000 -0.00001 -0.00001 0.09229 D91 0.09600 -0.00000 0.00000 -0.00001 -0.00001 0.09598 D92 -3.04505 -0.00000 0.00000 -0.00001 -0.00001 -3.04506 D93 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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=-7.693167D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706904 2.571204 2 9 0 -3.564566 -1.105319 1.741168 3 9 0 -7.000136 -1.093522 -1.430086 4 8 0 -0.861770 0.275492 -1.258429 5 7 0 -2.122307 2.034145 0.721369 6 7 0 1.547175 -1.025369 0.236486 7 7 0 -1.818832 2.733228 -0.392170 8 7 0 -3.501165 3.733168 0.724263 9 7 0 8.640344 0.951400 -1.672334 10 6 0 -1.551567 -0.213999 -0.138218 11 6 0 -0.886395 -1.566803 0.263278 12 6 0 -1.423460 0.801866 1.019793 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802938 -2.518183 -0.931503 15 6 0 0.476648 -1.387759 0.874396 16 6 0 -3.962204 -0.885177 0.468906 17 6 0 -3.505773 -0.253409 -1.770220 18 6 0 2.647601 -0.971230 1.061107 19 6 0 -5.297947 -1.106805 0.179767 20 6 0 -4.837866 -0.462823 -2.111786 21 6 0 -3.127362 2.640798 1.370099 22 6 0 2.399824 -1.308850 2.368513 23 6 0 -5.713305 -0.886413 -1.124687 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675517 3.740232 -0.346798 26 6 0 5.121647 -0.596127 1.253092 27 6 0 4.007552 -0.140644 -0.839281 28 6 0 6.330158 -0.206248 0.701561 29 6 0 5.211353 0.250878 -1.402132 30 6 0 6.381973 0.221132 -0.632898 31 6 0 7.627029 0.623682 -1.206342 32 1 0 -1.531039 -2.011385 1.027983 33 1 0 -0.364670 1.030351 1.166972 34 1 0 -1.837367 0.404575 1.946599 35 1 0 -0.144504 -2.104951 -1.696931 36 1 0 -1.792992 -2.678366 -1.366038 37 1 0 -0.405632 -3.485380 -0.613012 38 1 0 -1.054407 1.230733 -1.320750 39 1 0 -2.797409 0.069862 -2.524664 40 1 0 -5.986398 -1.439293 0.947406 41 1 0 -5.196561 -0.303444 -3.122338 42 1 0 -3.541992 2.262157 2.294082 43 1 0 3.082639 -1.341123 3.205489 44 1 0 -2.695537 4.502746 -1.113345 45 1 0 5.102662 -0.931966 2.284639 46 1 0 3.095843 -0.119961 -1.425698 47 1 0 7.237113 -0.232928 1.296024 48 1 0 5.251797 0.581241 -2.434675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602955 4.267239 6.291518 0.000000 5 N 5.065149 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708537 3.119299 4.802170 7 N 5.923238 4.725797 6.524354 2.776120 1.349364 8 N 7.145669 4.944601 6.338844 4.780481 2.188135 9 N 9.346872 12.839078 15.775456 9.535111 11.078665 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662764 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417233 2.905931 14 C 3.915660 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964930 4.387510 5.647984 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133118 4.651438 21 C 5.946700 3.789754 6.065027 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128630 5.859895 23 C 7.488704 3.588611 1.338691 4.990521 4.983257 24 C 3.976586 7.628524 11.122762 5.182874 6.602925 25 C 7.064430 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547422 7.725020 27 C 4.970870 8.057684 11.064638 4.905012 6.688834 28 C 6.075239 9.989728 13.528781 7.469770 8.744365 29 C 6.288261 9.419997 12.285302 6.074873 7.840400 30 C 6.762082 10.311610 13.470140 7.270905 8.800218 31 C 8.186766 11.701669 14.729317 8.496096 10.037680 32 H 2.769124 2.337695 6.065938 3.302334 4.099991 33 H 3.271447 3.889746 7.435385 2.588337 2.072547 34 H 3.395933 2.303302 6.348266 3.352709 2.058610 35 H 4.378573 4.951426 6.934976 2.524533 5.185750 36 H 4.785605 3.907388 5.443361 3.099037 5.164637 37 H 3.825306 4.602794 7.062299 3.843017 5.932344 38 H 5.198607 4.597106 6.384811 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850973 3.412641 6.090054 4.873475 2.130943 43 H 2.446807 6.810666 11.100099 6.172387 6.682421 44 H 7.999580 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041714 7.965037 46 H 4.899611 7.440499 10.142812 3.980837 6.039798 47 H 6.775534 10.845989 14.521417 8.507387 9.647207 48 H 7.111893 9.900020 12.406606 6.233197 8.151623 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606857 10.686819 12.684564 0.000000 10 C 3.225046 2.970197 4.486082 10.372401 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574497 2.424895 3.605097 10.418736 1.545763 13 C 4.665272 3.410805 4.381635 11.814033 1.533405 14 C 3.019225 5.375894 7.007237 10.087736 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648319 12.914416 2.574927 17 C 5.491363 3.696592 4.702686 12.206117 2.546351 18 C 1.376179 5.981977 7.749332 6.861573 4.432244 19 C 6.845841 5.213176 5.191363 14.210646 3.864400 20 C 6.826389 4.720846 5.237966 13.559325 3.841438 21 C 6.047905 2.196903 1.322916 12.271486 3.592773 22 C 2.313636 6.461952 7.933925 7.770539 4.805818 23 C 7.388279 5.367057 5.445430 14.481185 4.329588 24 C 2.452006 6.698605 8.599584 5.392198 5.541387 25 C 6.393927 1.322884 1.352374 11.729592 4.116152 26 C 3.740934 7.871578 9.663092 4.830547 6.827412 27 C 2.827273 6.511973 8.592550 4.832112 5.603630 28 C 4.874852 8.731713 10.591243 3.508915 7.926341 29 C 4.211897 7.523669 9.620596 3.510231 6.895699 30 C 5.068025 8.580314 10.576044 2.591131 7.960848 31 C 6.462643 9.712742 11.714642 1.162478 9.278427 32 H 3.327776 4.960949 6.080586 10.932833 2.142672 33 H 2.957523 2.728607 4.163989 9.442361 2.158854 34 H 4.052697 3.300425 3.916868 11.098564 2.193349 35 H 2.786643 5.283347 7.156325 9.301368 2.825794 36 H 4.056747 5.498585 6.956650 11.050951 2.763862 37 H 3.253729 6.380987 7.967312 10.130985 3.498647 38 H 3.779313 1.924603 4.053502 9.705145 1.932045 39 H 5.262973 3.549459 4.946777 11.503294 2.706995 40 H 7.578355 6.047561 5.742868 15.050583 4.727331 41 H 7.568411 5.299457 5.827945 13.969148 4.711577 42 H 6.398527 3.226009 2.151714 12.878659 4.001153 43 H 3.357428 7.319010 8.674756 7.741893 5.824658 44 H 7.098077 2.102355 2.148974 11.892297 4.950477 45 H 4.104284 8.276837 9.910806 5.632042 7.117898 46 H 2.445607 5.776063 7.936589 5.652445 4.823367 47 H 5.841745 9.677718 11.461564 3.490392 8.904959 48 H 4.841542 7.667899 9.824860 3.492912 7.224395 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823006 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604567 6.108633 5.428064 22 C 3.911239 4.570740 6.186446 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562502 7.038337 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696808 8.332072 6.600565 4.727167 27 C 5.215388 5.817247 7.052338 5.366750 4.118163 28 C 7.356755 7.825353 9.435241 7.674177 5.974062 29 C 6.577239 7.084493 8.321765 6.637837 5.503193 30 C 7.538502 7.999589 9.435860 7.695191 6.303438 31 C 8.912709 9.321951 10.734799 9.000621 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761205 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407959 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611316 43 H 4.945782 5.447439 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352773 6.869954 8.599343 6.909107 4.857627 46 H 4.561163 5.220564 6.206725 4.603932 3.709168 47 H 8.296817 8.726547 10.419208 8.650242 6.871338 48 H 7.040628 7.519380 8.571972 6.966044 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818535 4.491420 4.968079 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159366 25 C 4.869840 4.320257 7.246768 5.536080 5.045454 26 C 9.122217 9.148237 2.509675 10.487172 10.513424 27 C 8.110652 7.571618 2.480084 9.410857 8.942286 28 C 10.317354 10.141867 3.778320 11.674592 11.519788 29 C 9.431094 8.739455 3.759510 10.714061 10.099494 30 C 10.461352 9.964247 4.270470 11.783225 11.337535 31 C 11.806499 11.181525 5.699103 13.113767 12.544876 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891707 4.126895 4.774083 4.169122 5.121120 35 H 4.555605 3.838191 4.085089 5.574609 4.989623 36 H 3.359766 2.996230 5.340806 4.140534 3.838753 37 H 4.536607 4.625542 4.294864 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662452 4.779951 7.091268 4.347829 5.340082 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756533 4.869186 7.952470 6.317574 5.499394 45 H 9.245046 9.539783 2.743337 10.612904 10.879465 46 H 7.347864 6.611946 2.666417 8.602738 7.970697 47 H 11.248744 11.171923 4.654449 12.614968 12.548751 48 H 9.771334 8.822311 4.627364 10.999178 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812733 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589197 7.941001 0.000000 26 C 8.862140 3.026626 11.096589 1.402549 9.064183 27 C 7.970243 3.773518 9.753599 1.402124 7.743845 28 C 9.899359 4.409307 12.200115 2.423994 9.888172 29 C 9.106654 4.955321 10.987200 2.424555 8.688615 30 C 10.014701 5.216017 12.155833 2.801069 9.721319 31 C 11.241162 6.621023 13.425780 4.229721 10.797877 32 H 4.930324 4.212156 4.836414 5.685530 6.023367 33 H 3.204257 3.815494 6.126466 4.642684 3.869749 34 H 2.645209 4.589948 5.111003 6.037928 4.133856 35 H 6.389543 4.861607 5.729210 4.885452 6.511148 36 H 6.128661 5.779459 4.317198 6.388264 6.558665 37 H 6.990751 4.636524 5.931933 5.352011 7.578437 38 H 3.677784 5.656134 5.121141 5.612103 3.142318 39 H 4.678435 7.270161 3.372959 7.412483 4.269610 40 H 4.999990 8.506779 2.161903 9.977064 6.282068 41 H 5.756052 9.426842 2.144175 9.832054 5.514581 42 H 1.081217 6.932734 5.129920 8.201125 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461398 44 H 3.133818 8.477068 6.176576 8.506084 1.081399 45 H 9.018554 2.730277 11.340667 2.164136 9.447431 46 H 7.359793 4.036575 8.847551 2.145799 7.026643 47 H 10.755749 5.070228 13.190914 3.407444 10.804864 48 H 9.430185 5.897187 11.140177 3.408207 8.785258 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136964 8.072390 7.515526 8.387992 33 H 5.722983 4.951021 6.823966 6.188692 7.029336 34 H 7.064718 6.497805 8.284425 7.805259 8.616554 35 H 6.221860 4.672647 7.160942 5.858501 7.009831 36 H 7.681653 6.353252 8.739102 7.592273 8.704863 37 H 6.510065 5.542080 7.606029 6.792117 7.733706 38 H 6.935829 5.266489 7.790151 6.342435 7.536059 39 H 8.799229 7.013723 9.684897 8.089073 9.373511 40 H 11.144194 10.235125 12.380566 11.565753 12.578990 41 H 11.211399 9.484437 12.144830 10.563666 11.854743 42 H 9.182162 8.519802 10.299927 9.712275 10.545998 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628442 8.158895 10.340777 8.982243 10.048096 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346571 3.260658 0.000000 34 H 9.978168 2.602798 1.779958 0.000000 35 H 8.251232 3.058822 4.252121 4.736964 0.000000 36 H 9.983276 2.498964 4.712836 4.525490 1.776459 37 H 9.042127 2.476301 4.854055 4.871676 1.774444 38 H 8.703386 4.031756 2.589333 3.459932 3.477963 39 H 10.522052 4.307735 4.524260 4.585401 3.528861 40 H 13.936280 4.492662 6.144199 4.648946 6.446965 41 H 12.999040 5.794677 6.597299 6.122058 5.549819 42 H 11.818824 4.889795 3.589303 2.545015 6.822225 43 H 6.631454 5.145561 4.654394 5.370170 5.918750 44 H 11.027744 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837420 5.915369 7.075636 6.690407 46 H 4.597039 5.568310 4.474406 5.998674 3.809672 47 H 2.673509 8.950712 7.707116 9.120079 8.182330 48 H 2.674384 8.044786 6.687172 8.335647 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946916 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392515 7.163947 4.507652 5.346108 4.635665 43 H 6.816073 5.598823 6.649543 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653241 7.098189 45 H 7.995461 6.727378 7.455574 9.302912 11.180914 46 H 5.518125 4.924107 4.365772 5.997848 9.479418 47 H 9.726743 8.522583 8.816979 10.741553 13.283001 48 H 7.835565 7.201553 6.436682 8.065935 11.908739 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472025 7.596053 0.000000 44 H 5.778463 4.165007 9.283881 0.000000 45 H 11.649224 9.215886 2.257403 10.094270 0.000000 46 H 8.466181 7.973212 4.789499 7.416674 4.295727 47 H 13.195573 11.109036 4.704658 11.264511 2.453955 48 H 10.508269 10.125085 6.341308 8.960146 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471630904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2571 201. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000546 -0.000002515 -0.000001734 2 9 0.000000412 -0.000001869 -0.000000244 3 9 -0.000000177 0.000001124 0.000000337 4 8 -0.000000206 0.000001145 0.000000501 5 7 -0.000000070 -0.000000817 0.000002559 6 7 0.000000092 -0.000000162 -0.000001257 7 7 -0.000000039 0.000000320 0.000002996 8 7 0.000000005 -0.000000929 0.000004544 9 7 -0.000000369 0.000001948 -0.000000579 10 6 -0.000000008 0.000000051 0.000000164 11 6 0.000000070 -0.000000310 -0.000001288 12 6 0.000000185 -0.000001110 0.000001150 13 6 -0.000000040 0.000000331 0.000000236 14 6 -0.000000068 0.000000855 -0.000002250 15 6 0.000000222 -0.000000857 -0.000001334 16 6 -0.000000017 -0.000000631 -0.000000189 17 6 -0.000000338 0.000001571 0.000000491 18 6 0.000000153 -0.000000987 -0.000001390 19 6 0.000000130 -0.000000383 -0.000000001 20 6 -0.000000425 0.000001848 0.000000572 21 6 0.000000131 -0.000001399 0.000003247 22 6 0.000000502 -0.000002259 -0.000001573 23 6 -0.000000186 0.000000864 0.000000281 24 6 0.000000146 -0.000000344 -0.000001184 25 6 -0.000000262 0.000000175 0.000004234 26 6 0.000000303 -0.000001077 -0.000001404 27 6 -0.000000175 0.000000981 -0.000000875 28 6 0.000000159 -0.000000478 -0.000001275 29 6 -0.000000265 0.000001573 -0.000000648 30 6 -0.000000154 0.000000844 -0.000000877 31 6 -0.000000192 0.000001461 -0.000000762 32 1 0.000000263 -0.000001071 -0.000001596 33 1 0.000000177 -0.000001175 0.000001168 34 1 0.000000347 -0.000001987 0.000000812 35 1 -0.000000239 0.000001636 -0.000001943 36 1 -0.000000142 0.000001260 -0.000002194 37 1 0.000000010 0.000000568 -0.000003243 38 1 -0.000000305 0.000001272 0.000001473 39 1 -0.000000459 0.000002342 0.000000676 40 1 0.000000234 -0.000001170 -0.000000219 41 1 -0.000000570 0.000002841 0.000000746 42 1 0.000000371 -0.000002382 0.000002912 43 1 0.000000656 -0.000003046 -0.000001807 44 1 -0.000000366 0.000000966 0.000004985 45 1 0.000000459 -0.000002085 -0.000001802 46 1 -0.000000272 0.000001510 -0.000000594 47 1 0.000000258 -0.000001034 -0.000001498 48 1 -0.000000488 0.000002590 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 Search for a local minimum. Step number 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= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.51709368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00001 -0.00001 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00001 -0.00001 -0.72512 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00001 0.00001 -0.98874 D11 1.09639 0.00000 0.00000 0.00001 0.00001 1.09640 D12 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D13 2.10485 0.00000 0.00000 0.00002 0.00002 2.10487 D14 -2.09320 0.00000 0.00000 0.00002 0.00002 -2.09318 D15 -0.03240 0.00000 0.00000 0.00002 0.00002 -0.03238 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00603 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 -0.00001 -0.00001 -3.10363 D19 0.04527 0.00000 0.00000 -0.00001 -0.00001 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00001 0.00001 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 0.00001 0.00001 -0.91714 D31 1.24912 0.00000 0.00000 0.00001 0.00001 1.24913 D32 -2.98517 0.00000 0.00000 0.00001 0.00001 -2.98516 D33 -2.98773 0.00000 0.00000 0.00001 0.00001 -2.98773 D34 -0.82147 0.00000 0.00000 0.00001 0.00001 -0.82146 D35 1.22743 0.00000 0.00000 0.00001 0.00001 1.22743 D36 1.17938 0.00000 0.00000 0.00001 0.00001 1.17939 D37 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16579 0.00000 0.00000 0.00001 0.00001 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00001 0.00001 -1.06800 D58 3.11316 -0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 -0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06367 0.00000 0.00000 0.00001 0.00001 1.06368 D62 -1.02609 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92639 0.00000 0.00000 0.00003 0.00003 1.92642 D64 -1.24224 0.00000 0.00000 0.00003 0.00003 -1.24221 D65 -2.17899 0.00000 0.00000 0.00003 0.00003 -2.17896 D66 0.93557 0.00000 0.00000 0.00003 0.00003 0.93560 D67 -0.11185 0.00000 0.00000 0.00003 0.00003 -0.11182 D68 3.00270 0.00000 0.00000 0.00003 0.00003 3.00273 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13028 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.765615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706944 2.571203 2 9 0 -3.564558 -1.105282 1.741184 3 9 0 -7.000148 -1.093517 -1.430048 4 8 0 -0.861770 0.275452 -1.258454 5 7 0 -2.122277 2.034148 0.721328 6 7 0 1.547165 -1.025374 0.236493 7 7 0 -1.818809 2.733208 -0.392227 8 7 0 -3.501107 3.733194 0.724219 9 7 0 8.640317 0.951489 -1.672299 10 6 0 -1.551564 -0.214014 -0.138231 11 6 0 -0.886403 -1.566817 0.263285 12 6 0 -1.423440 0.801867 1.019765 13 6 0 -3.028294 -0.454906 -0.473744 14 6 0 -0.802952 -2.518215 -0.931482 15 6 0 0.476641 -1.387776 0.874402 16 6 0 -3.962203 -0.885160 0.468920 17 6 0 -3.505781 -0.253440 -1.770220 18 6 0 2.647594 -0.971246 1.061111 19 6 0 -5.297950 -1.106783 0.179794 20 6 0 -4.837878 -0.462850 -2.111774 21 6 0 -3.127310 2.640829 1.370066 22 6 0 2.399823 -1.308885 2.368513 23 6 0 -5.713314 -0.886413 -1.124662 24 6 0 3.942184 -0.567591 0.494666 25 6 0 -2.675479 3.740225 -0.346858 26 6 0 5.121654 -0.596225 1.253069 27 6 0 4.007519 -0.140526 -0.839238 28 6 0 6.330161 -0.206323 0.701544 29 6 0 5.211316 0.251019 -1.402081 30 6 0 6.381953 0.221177 -0.632877 31 6 0 7.627004 0.623751 -1.206314 32 1 0 -1.531051 -2.011382 1.027996 33 1 0 -0.364647 1.030343 1.166934 34 1 0 -1.837346 0.404593 1.946578 35 1 0 -0.144506 -2.105004 -1.696912 36 1 0 -1.793005 -2.678390 -1.366021 37 1 0 -0.405663 -3.485414 -0.612974 38 1 0 -1.054404 1.230693 -1.320792 39 1 0 -2.797418 0.069810 -2.524674 40 1 0 -5.986400 -1.439251 0.947443 41 1 0 -5.196578 -0.303488 -3.122327 42 1 0 -3.541930 2.262211 2.294063 43 1 0 3.082640 -1.341162 3.205486 44 1 0 -2.695500 4.502725 -1.113418 45 1 0 5.102685 -0.932165 2.284583 46 1 0 3.095797 -0.119770 -1.425630 47 1 0 7.237130 -0.233080 1.295982 48 1 0 5.251743 0.581475 -2.434596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602975 4.267239 6.291519 0.000000 5 N 5.065179 3.602264 6.180965 2.932819 0.000000 6 N 2.560107 5.329184 8.708534 3.119293 4.802140 7 N 5.923271 4.725790 6.524352 2.776119 1.349364 8 N 7.145696 4.944603 6.338872 4.780489 2.188135 9 N 9.346869 12.839048 15.775452 9.535090 11.078585 10 C 3.854563 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093496 6.361546 2.389613 3.834598 12 C 3.662792 2.956696 6.379164 2.404760 1.447742 13 C 5.009925 2.369911 4.134969 2.417234 2.905935 14 C 3.915644 4.094630 6.378368 2.813352 5.019603 15 C 1.747745 4.142754 7.829397 3.017739 4.299695 16 C 5.223074 1.351011 3.588677 3.734104 3.459971 17 C 6.249391 3.613731 3.609993 2.744526 3.654443 18 C 2.535796 6.250704 9.964926 4.387513 5.647966 19 C 6.529317 2.332935 2.342914 4.864034 4.499289 20 C 7.394563 4.108449 2.353275 4.133120 4.651447 21 C 5.946724 3.789758 6.065052 4.199619 1.341273 22 C 1.711199 6.000736 10.140754 5.128646 5.859905 23 C 7.488703 3.588611 1.338691 4.990523 4.983263 24 C 3.976586 7.628506 11.122758 5.182869 6.602887 25 C 7.064462 5.350638 6.575799 4.015619 2.087523 26 C 4.701109 8.714797 12.425156 6.547437 7.725034 27 C 4.970868 8.057648 11.064627 4.904972 6.688720 28 C 6.075238 9.989717 13.528782 7.469777 8.744359 29 C 6.288259 9.419959 12.285292 6.074833 7.840281 30 C 6.762080 10.311584 13.470135 7.270889 8.800152 31 C 8.186764 11.701640 14.729313 8.496077 10.037605 32 H 2.769122 2.337692 6.065928 3.302333 4.099989 33 H 3.271482 3.889741 7.435386 2.588339 2.072548 34 H 3.395956 2.303296 6.348264 3.352709 2.058610 35 H 4.378555 4.951435 6.934994 2.524537 5.185754 36 H 4.785595 3.907403 5.443368 3.099024 5.164636 37 H 3.825280 4.602794 7.062296 3.843019 5.932343 38 H 5.198637 4.597103 6.384808 0.976462 2.440522 39 H 6.457126 4.490757 4.496052 2.322140 3.853695 40 H 6.932516 2.570385 2.607619 5.836782 5.200680 41 H 8.350056 5.192312 2.596309 4.753920 5.448812 42 H 5.850991 3.412652 6.090089 4.873484 2.130943 43 H 2.446808 6.810658 11.100096 6.172405 6.682434 44 H 7.999613 6.352462 7.067403 4.610145 3.128698 45 H 4.432394 8.685986 12.661086 7.041745 7.965103 46 H 4.899609 7.440449 10.142796 3.980764 6.039627 47 H 6.775535 10.845986 14.521422 8.507405 9.647231 48 H 7.111891 9.899973 12.406593 6.233138 8.151460 6 7 8 9 10 6 N 0.000000 7 N 5.084488 0.000000 8 N 6.954632 2.253120 0.000000 9 N 7.606857 10.686741 12.684453 0.000000 10 C 3.225034 2.970194 4.486089 10.372376 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574468 2.424895 3.605097 10.418675 1.545763 13 C 4.665265 3.410802 4.381649 11.814016 1.533405 14 C 3.019236 5.375892 7.007247 10.087764 2.549316 15 C 1.297799 4.884256 6.486091 8.865858 2.552794 16 C 5.516051 4.292820 4.648331 12.914395 2.574928 17 C 5.491361 3.696593 4.702712 12.206110 2.546352 18 C 1.376179 5.981967 7.749308 6.861572 4.432239 19 C 6.845834 5.213172 5.191380 14.210630 3.864400 20 C 6.826388 4.720848 5.237996 13.559322 3.841439 21 C 6.047872 2.196904 1.322915 12.271386 3.592780 22 C 2.313636 6.461970 7.933930 7.770535 4.805826 23 C 7.388276 5.367056 5.445456 14.481178 4.329588 24 C 2.452006 6.698574 8.599536 5.392197 5.541375 25 C 6.393900 1.322885 1.352374 11.729496 4.116153 26 C 3.740931 7.871604 9.663103 4.830547 6.827418 27 C 2.827277 6.511856 8.592413 4.832112 5.603589 28 C 4.874851 8.731718 10.591229 3.508914 7.926340 29 C 4.211900 7.523545 9.620447 3.510231 6.895659 30 C 5.068025 8.580252 10.575956 2.591131 7.960827 31 C 6.462643 9.712669 11.714541 1.162479 9.278403 32 H 3.327778 4.960945 6.080588 10.932837 2.142671 33 H 2.957485 2.728611 4.163986 9.442290 2.158854 34 H 4.052667 3.300425 3.916867 11.098504 2.193348 35 H 2.786648 5.283350 7.156340 9.301391 2.825799 36 H 4.056753 5.498576 6.956660 11.050974 2.763858 37 H 3.253755 6.380985 7.967318 10.131042 3.498646 38 H 3.779304 1.924604 4.053509 9.705108 1.932045 39 H 5.262972 3.549464 4.946804 11.503290 2.706994 40 H 7.578347 6.047557 5.742882 15.050566 4.727332 41 H 7.568412 5.299462 5.827979 13.969152 4.711578 42 H 6.398492 3.226009 2.151713 12.878554 4.001162 43 H 3.357429 7.319033 8.674763 7.741886 5.824668 44 H 7.098053 2.102354 2.148975 11.892198 4.950476 45 H 4.104276 8.276917 9.910880 5.632042 7.117921 46 H 2.445615 5.775877 7.936392 5.652446 4.823301 47 H 5.841742 9.677756 11.461587 3.490391 8.904969 48 H 4.841547 7.667721 9.824654 3.492912 7.224339 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069026 0.000000 15 C 1.504463 2.902753 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822155 4.485575 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440603 5.902380 4.274319 2.218421 19 C 4.436254 4.400037 2.450182 4.840670 5.823001 20 C 4.740654 4.802545 2.440861 4.679557 6.165781 21 C 4.893967 2.531337 3.604583 6.108642 5.428058 22 C 3.911239 4.570748 6.186449 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178007 6.524046 24 C 4.936318 5.562469 7.038329 5.324955 3.581464 25 C 5.633628 3.474076 4.211853 6.558675 6.141965 26 C 6.165912 6.696816 8.332077 6.600550 4.727165 27 C 5.215393 5.817156 7.052311 5.366800 4.118165 28 C 7.356752 7.825346 9.435241 7.674172 5.974061 29 C 6.577244 7.084402 8.321737 6.637886 5.503196 30 C 7.538503 7.999537 9.435845 7.695213 6.303438 31 C 8.912710 9.321893 10.734782 9.000647 7.713839 32 H 1.094529 2.815318 2.630509 2.150945 2.107915 33 H 2.798937 1.093116 3.463062 4.145808 2.576944 34 H 2.761200 1.090013 2.831087 4.230367 3.117160 35 H 2.163891 4.179223 3.540508 1.090952 2.740783 36 H 2.170751 4.235651 2.695547 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777447 3.744243 39 H 3.755428 3.871275 2.129541 3.635111 4.939407 40 H 5.147263 5.084136 3.426236 5.618066 6.463659 41 H 5.624587 5.710981 3.426277 5.385979 7.023883 42 H 5.083044 2.871313 3.912454 6.384247 5.611306 43 H 4.945783 5.447450 7.187886 5.796359 3.496764 44 H 6.481318 4.457012 5.009795 7.273820 6.979392 45 H 6.352763 6.870003 8.599358 6.909064 4.857620 46 H 4.561172 5.220428 6.206681 4.604016 3.709173 47 H 8.296813 8.726562 10.419217 8.650223 6.871336 48 H 7.040636 7.519259 8.571934 6.966115 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636830 6.811439 0.000000 19 C 1.384532 2.782557 7.995420 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733860 4.287357 6.818508 4.491439 4.968106 22 C 6.653072 7.288294 1.372841 8.005438 8.554125 23 C 2.367677 2.385499 8.642314 1.386613 1.385708 24 C 7.910806 7.791057 1.469613 9.261206 9.159366 25 C 4.869840 4.320268 7.246753 5.536083 5.045468 26 C 9.122217 9.148246 2.509674 10.487170 10.513431 27 C 8.110624 7.571601 2.480084 9.410835 8.942275 28 C 10.317349 10.141873 3.778320 11.674588 11.519794 29 C 9.431066 8.739438 3.759510 10.714038 10.099483 30 C 10.461334 9.964241 4.270470 11.783211 11.337533 31 C 11.806479 11.181518 5.699102 13.113752 12.544874 32 H 2.737050 3.849666 4.306281 3.965762 4.815726 33 H 4.135067 4.487949 3.618170 5.466189 5.743635 34 H 2.891704 4.126896 4.774062 4.169120 5.121120 35 H 4.555618 3.838207 4.085085 5.574625 4.989641 36 H 3.359777 2.996224 5.340808 4.140547 3.838752 37 H 4.536606 4.625539 4.294877 5.497348 5.570173 38 H 4.016865 2.900670 4.922071 5.071808 4.220002 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662474 4.779979 7.091235 4.347857 5.340116 43 H 7.571430 8.327550 2.219110 8.913138 9.580151 44 H 5.756531 4.869194 7.952458 6.317574 5.499404 45 H 9.245055 9.539799 2.743335 10.612909 10.879476 46 H 7.347823 6.611916 2.666417 8.602707 7.970677 47 H 11.248747 11.171936 4.654450 12.614970 12.548762 48 H 9.771296 8.822284 4.627365 10.999149 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035129 8.843288 0.000000 24 C 7.812684 2.537656 9.795536 0.000000 25 C 2.088218 7.656725 5.589205 7.940963 0.000000 26 C 8.862145 3.026627 11.096592 1.402549 9.064207 27 C 7.970116 3.773515 9.753585 1.402124 7.743715 28 C 9.899341 4.409307 12.200117 2.423994 9.888171 29 C 9.106518 4.955318 10.987186 2.424555 8.688474 30 C 10.014619 5.216014 12.155826 2.801068 9.721244 31 C 11.241069 6.621020 13.425773 4.229720 10.797788 32 H 4.930327 4.212156 4.836405 5.685532 6.023365 33 H 3.204253 3.815505 6.126467 4.642643 3.869750 34 H 2.645208 4.589949 5.111002 6.037893 4.133855 35 H 6.389554 4.861594 5.729228 4.885457 6.511158 36 H 6.128673 5.779454 4.317205 6.388272 6.558664 37 H 6.990756 4.636517 5.931930 5.352039 7.578439 38 H 3.677791 5.656157 5.121138 5.612094 3.142321 39 H 4.678458 7.270171 3.372959 7.412484 4.269625 40 H 5.000005 8.506772 2.161902 9.977052 6.282068 41 H 5.756081 9.426847 2.144175 9.832057 5.514598 42 H 1.081217 6.932726 5.129954 8.201071 3.147972 43 H 7.601875 1.080651 9.814571 2.947164 8.461417 44 H 3.133818 8.477085 6.176581 8.506050 1.081399 45 H 9.018617 2.730280 11.340674 2.164135 9.447515 46 H 7.359612 4.036570 8.847529 2.145799 7.026445 47 H 10.755765 5.070229 13.190920 3.407444 10.804901 48 H 9.430002 5.897183 11.140158 3.408207 8.785055 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136972 8.072389 7.515533 8.387995 33 H 5.722993 4.950908 6.823957 6.188582 7.029274 34 H 7.064720 6.497720 8.284413 7.805174 8.616502 35 H 6.221836 4.672696 7.160929 5.858549 7.009848 36 H 7.681638 6.353293 8.739094 7.592315 8.704880 37 H 6.510051 5.542169 7.606032 6.792206 7.733754 38 H 6.935855 5.266421 7.790164 6.342366 7.536030 39 H 8.799241 7.013708 9.684907 8.089058 9.373509 40 H 11.144190 10.235103 12.380559 11.565730 12.578974 41 H 11.211409 9.484432 12.144840 10.563663 11.854747 42 H 9.182157 8.519676 10.299900 9.712141 10.545911 43 H 2.919665 4.319342 4.254877 5.319396 5.297113 44 H 9.628471 8.158763 10.340782 8.982097 10.048021 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147897 3.397577 47 H 2.146848 3.872741 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346504 3.260658 0.000000 34 H 9.978110 2.602795 1.779958 0.000000 35 H 8.251253 3.058822 4.252114 4.736961 0.000000 36 H 9.983297 2.498968 4.712830 4.525490 1.776459 37 H 9.042180 2.476298 4.854051 4.871670 1.774445 38 H 8.703352 4.031755 2.589340 3.459935 3.477967 39 H 10.522049 4.307727 4.524264 4.585402 3.528873 40 H 13.936263 4.492656 6.144198 4.648944 6.446981 41 H 12.999044 5.794667 6.597304 6.122060 5.549837 42 H 11.818726 4.889800 3.589295 2.545014 6.822238 43 H 6.631448 5.145562 4.654409 5.370174 5.918736 44 H 11.027655 6.955228 4.763436 5.186010 7.107047 45 H 4.580329 6.837410 5.915429 7.075677 6.690356 46 H 4.597039 5.568321 4.474240 5.998553 3.809765 47 H 2.673508 8.950708 7.707134 9.120089 8.182302 48 H 2.674384 8.044797 6.687028 8.335536 6.072961 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978506 4.812851 0.000000 39 H 3.147050 4.691983 2.415591 0.000000 40 H 4.946933 6.145430 6.049634 4.949997 0.000000 41 H 4.506559 6.274900 4.770414 2.500502 4.298465 42 H 6.392533 7.163953 4.507659 5.346133 4.635692 43 H 6.816068 5.598813 6.649569 8.330706 9.346436 44 H 7.242011 8.324912 3.666387 4.653253 7.098187 45 H 7.995421 6.727318 7.455630 9.302931 11.180916 46 H 5.518195 4.924245 4.365650 5.997818 9.479388 47 H 9.726723 8.522563 8.817011 10.741569 13.283000 48 H 7.835627 7.201676 6.436578 8.065910 11.908710 41 42 43 44 45 41 H 0.000000 42 H 6.217552 0.000000 43 H 10.472031 7.596046 0.000000 44 H 5.778477 4.165006 9.283903 0.000000 45 H 11.649237 9.215936 2.257415 10.094361 0.000000 46 H 8.466168 7.973039 4.789490 7.416472 4.295726 47 H 13.195587 11.109040 4.704662 11.264555 2.453957 48 H 10.508261 10.124908 6.341298 8.959932 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758286 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478615923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3331 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000607 -0.000002544 -0.000001623 2 9 0.000000266 -0.000001892 -0.000000276 3 9 -0.000000451 0.000001092 0.000000215 4 8 -0.000000407 0.000001294 0.000000617 5 7 0.000000348 -0.000000718 0.000002663 6 7 -0.000000169 -0.000000347 -0.000000931 7 7 -0.000000881 0.000000216 0.000003226 8 7 -0.000000044 -0.000000974 0.000003992 9 7 -0.000000544 0.000001865 -0.000000539 10 6 -0.000000153 -0.000000032 0.000000323 11 6 0.000000251 -0.000000252 -0.000001426 12 6 0.000000167 -0.000001169 0.000000970 13 6 0.000000004 0.000000320 0.000000305 14 6 -0.000000134 0.000001020 -0.000002085 15 6 0.000000373 -0.000000771 -0.000001663 16 6 0.000000484 -0.000000512 -0.000000048 17 6 -0.000000308 0.000001622 0.000000448 18 6 0.000000579 -0.000000876 -0.000001259 19 6 -0.000000396 -0.000000432 -0.000000338 20 6 -0.000000330 0.000001886 0.000000428 21 6 0.000000242 -0.000001691 0.000003166 22 6 0.000000334 -0.000002246 -0.000001846 23 6 0.000000153 0.000000843 0.000000686 24 6 -0.000000023 -0.000000442 -0.000001280 25 6 0.000000252 0.000000646 0.000004156 26 6 0.000000203 -0.000000959 -0.000001645 27 6 -0.000000091 0.000000896 -0.000000557 28 6 0.000000006 -0.000000412 -0.000001591 29 6 -0.000000150 0.000001526 -0.000000543 30 6 -0.000000200 0.000000782 -0.000000792 31 6 0.000000006 0.000001575 -0.000000798 32 1 0.000000319 -0.000001200 -0.000001572 33 1 0.000000207 -0.000001141 0.000001137 34 1 0.000000363 -0.000001992 0.000000908 35 1 -0.000000239 0.000001610 -0.000001971 36 1 -0.000000206 0.000001194 -0.000002250 37 1 0.000000085 0.000000515 -0.000003321 38 1 -0.000000236 0.000001137 0.000001550 39 1 -0.000000507 0.000002373 0.000000625 40 1 0.000000326 -0.000001170 -0.000000139 41 1 -0.000000526 0.000002851 0.000000799 42 1 0.000000306 -0.000002448 0.000003098 43 1 0.000000651 -0.000003024 -0.000001773 44 1 -0.000000470 0.000001032 0.000005047 45 1 0.000000469 -0.000002081 -0.000001657 46 1 -0.000000285 0.000001501 -0.000000671 47 1 0.000000227 -0.000001023 -0.000001459 48 1 -0.000000476 0.000002552 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005047 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000089 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.55D-11 DEPred=-2.77D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.89700156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51879 0.48121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 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D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.253901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706918 2.571206 2 9 0 -3.564564 -1.105302 1.741176 3 9 0 -7.000140 -1.093520 -1.430071 4 8 0 -0.861769 0.275473 -1.258438 5 7 0 -2.122295 2.034147 0.721350 6 7 0 1.547171 -1.025372 0.236491 7 7 0 -1.818821 2.733219 -0.392196 8 7 0 -3.501143 3.733178 0.724236 9 7 0 8.640332 0.951439 -1.672321 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263283 12 6 0 -1.423452 0.801867 1.019782 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518198 -0.931490 15 6 0 0.476646 -1.387766 0.874401 16 6 0 -3.962204 -0.885169 0.468913 17 6 0 -3.505775 -0.253423 -1.770219 18 6 0 2.647598 -0.971236 1.061110 19 6 0 -5.297949 -1.106796 0.179779 20 6 0 -4.837870 -0.462836 -2.111781 21 6 0 -3.127343 2.640811 1.370080 22 6 0 2.399824 -1.308862 2.368515 23 6 0 -5.713308 -0.886414 -1.124677 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675500 3.740228 -0.346828 26 6 0 5.121653 -0.596182 1.253078 27 6 0 4.007535 -0.140581 -0.839258 28 6 0 6.330162 -0.206293 0.701549 29 6 0 5.211334 0.250951 -1.402106 30 6 0 6.381964 0.221152 -0.632890 31 6 0 7.627018 0.623712 -1.206331 32 1 0 -1.531043 -2.011383 1.027992 33 1 0 -0.364661 1.030349 1.166956 34 1 0 -1.837359 0.404585 1.946591 35 1 0 -0.144507 -2.104975 -1.696921 36 1 0 -1.792998 -2.678379 -1.366026 37 1 0 -0.405643 -3.485395 -0.612992 38 1 0 -1.054404 1.230715 -1.320766 39 1 0 -2.797411 0.069838 -2.524667 40 1 0 -5.986400 -1.439274 0.947421 41 1 0 -5.196566 -0.303465 -3.122334 42 1 0 -3.541971 2.262180 2.294068 43 1 0 3.082640 -1.341134 3.205489 44 1 0 -2.695519 4.502736 -1.113382 45 1 0 5.102677 -0.932075 2.284607 46 1 0 3.095819 -0.119856 -1.425661 47 1 0 7.237125 -0.233016 1.295998 48 1 0 5.251769 0.581365 -2.434634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602962 4.267239 6.291518 0.000000 5 N 5.065162 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119295 4.802158 7 N 5.923252 4.725796 6.524353 2.776119 1.349364 8 N 7.145682 4.944601 6.338851 4.780482 2.188135 9 N 9.346870 12.839066 15.775453 9.535101 11.078630 10 C 3.854553 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379163 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133119 4.651441 21 C 5.946712 3.789754 6.065033 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128635 5.859900 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182870 6.602909 25 C 7.064444 5.350641 6.575793 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547430 7.725034 27 C 4.970869 8.057668 11.064631 4.904991 6.688778 28 C 6.075239 9.989727 13.528782 7.469774 8.744369 29 C 6.288260 9.419981 12.285296 6.074852 7.840342 30 C 6.762081 10.311600 13.470137 7.270897 8.800190 31 C 8.186765 11.701658 14.729314 8.496087 10.037648 32 H 2.769123 2.337696 6.065935 3.302333 4.099991 33 H 3.271462 3.889745 7.435385 2.588338 2.072547 34 H 3.395944 2.303300 6.348266 3.352709 2.058610 35 H 4.378566 4.951429 6.934981 2.524533 5.185750 36 H 4.785601 3.907393 5.443364 3.099033 5.164637 37 H 3.825296 4.602796 7.062299 3.843017 5.932344 38 H 5.198618 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850984 3.412644 6.090063 4.873477 2.130943 43 H 2.446808 6.810665 11.100099 6.172393 6.682427 44 H 7.999594 6.352466 7.067399 4.610144 3.128699 45 H 4.432395 8.685988 12.661085 7.041730 7.965078 46 H 4.899610 7.440475 10.142802 3.980798 6.039710 47 H 6.775534 10.845993 14.521420 8.507397 9.647227 48 H 7.111892 9.899998 12.406598 6.233166 8.151541 6 7 8 9 10 6 N 0.000000 7 N 5.084502 0.000000 8 N 6.954651 2.253119 0.000000 9 N 7.606857 10.686783 12.684517 0.000000 10 C 3.225041 2.970196 4.486084 10.372390 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574486 2.424895 3.605098 10.418710 1.545763 13 C 4.665269 3.410805 4.381638 11.814025 1.533405 14 C 3.019229 5.375893 7.007240 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648322 12.914407 2.574928 17 C 5.491361 3.696592 4.702693 12.206112 2.546351 18 C 1.376179 5.981972 7.749324 6.861572 4.432242 19 C 6.845839 5.213175 5.191367 14.210639 3.864400 20 C 6.826388 4.720847 5.237974 13.559322 3.841439 21 C 6.047892 2.196904 1.322915 12.271444 3.592775 22 C 2.313636 6.461959 7.933929 7.770537 4.805821 23 C 7.388278 5.367057 5.445437 14.481181 4.329588 24 C 2.452006 6.698591 8.599566 5.392198 5.541382 25 C 6.393915 1.322884 1.352374 11.729549 4.116153 26 C 3.740933 7.871596 9.663107 4.830547 6.827416 27 C 2.827275 6.511913 8.592483 4.832112 5.603609 28 C 4.874851 8.731720 10.591246 3.508915 7.926342 29 C 4.211899 7.523607 9.620524 3.510231 6.895679 30 C 5.068025 8.580286 10.576007 2.591131 7.960839 31 C 6.462643 9.712709 11.714599 1.162478 9.278417 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957509 2.728608 4.163989 9.442331 2.158854 34 H 4.052686 3.300425 3.916868 11.098539 2.193348 35 H 2.786646 5.283347 7.156328 9.301379 2.825795 36 H 4.056750 5.498582 6.956652 11.050962 2.763861 37 H 3.253739 6.380986 7.967314 10.131009 3.498647 38 H 3.779308 1.924603 4.053504 9.705126 1.932045 39 H 5.262971 3.549461 4.946784 11.503289 2.706995 40 H 7.578352 6.047560 5.742871 15.050576 4.727331 41 H 7.568410 5.299459 5.827954 13.969146 4.711577 42 H 6.398514 3.226009 2.151713 12.878617 4.001155 43 H 3.357428 7.319018 8.674760 7.741890 5.824662 44 H 7.098067 2.102355 2.148974 11.892251 4.950477 45 H 4.104279 8.276883 9.910856 5.632042 7.117911 46 H 2.445612 5.775966 7.936488 5.652445 4.823333 47 H 5.841743 9.677743 11.461588 3.490392 8.904966 48 H 4.841545 7.667808 9.824757 3.492912 7.224367 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822151 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840666 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524048 24 C 4.936318 5.562489 7.038334 5.324948 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696818 8.332076 6.600555 4.727166 27 C 5.215391 5.817203 7.052324 5.366775 4.118164 28 C 7.356753 7.825355 9.435242 7.674172 5.974061 29 C 6.577242 7.084450 8.321751 6.637861 5.503195 30 C 7.538503 7.999567 9.435853 7.695200 6.303438 31 C 8.912710 9.321927 10.734791 9.000633 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352767 6.869985 8.599352 6.909082 4.857623 46 H 4.561168 5.220495 6.206702 4.603976 3.709171 47 H 8.296814 8.726561 10.419214 8.650229 6.871337 48 H 7.040632 7.519320 8.571952 6.966080 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733849 4.287339 6.818526 4.491425 4.968086 22 C 6.653075 7.288290 1.372841 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791057 1.469612 9.261212 9.159365 25 C 4.869840 4.320261 7.246762 5.536081 5.045459 26 C 9.122219 9.148241 2.509674 10.487173 10.513427 27 C 8.110639 7.571608 2.480084 9.410847 8.942279 28 C 10.317354 10.141869 3.778319 11.674592 11.519790 29 C 9.431081 8.739444 3.759510 10.714050 10.099487 30 C 10.461345 9.964243 4.270470 11.783219 11.337532 31 C 11.806491 11.181521 5.699102 13.113760 12.544873 32 H 2.737055 3.849672 4.306280 3.965769 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743633 34 H 2.891706 4.126895 4.774076 4.169122 5.121120 35 H 4.555609 3.838195 4.085088 5.574614 4.989628 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536608 4.625541 4.294868 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662457 4.779958 7.091258 4.347835 5.340091 43 H 7.571432 8.327545 2.219110 8.913143 9.580149 44 H 5.756532 4.869189 7.952465 6.317574 5.499397 45 H 9.245053 9.539792 2.743335 10.612909 10.879471 46 H 7.347843 6.611928 2.666417 8.602722 7.970684 47 H 11.248748 11.171929 4.654449 12.614971 12.548756 48 H 9.771315 8.822295 4.627364 10.999163 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812714 2.537657 9.795538 0.000000 25 C 2.088218 7.656717 5.589199 7.940985 0.000000 26 C 8.862153 3.026626 11.096591 1.402549 9.064201 27 C 7.970182 3.773516 9.753590 1.402124 7.743779 28 C 9.899361 4.409307 12.200117 2.423994 9.888178 29 C 9.106590 4.955319 10.987192 2.424555 8.688545 30 C 10.014668 5.216015 12.155829 2.801069 9.721285 31 C 11.241124 6.621021 13.425776 4.229721 10.797837 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815499 6.126466 4.642668 3.869750 34 H 2.645209 4.589950 5.111003 6.037915 4.133856 35 H 6.389545 4.861603 5.729215 4.885455 6.511150 36 H 6.128664 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636521 5.931933 5.352021 7.578438 38 H 3.677785 5.656141 5.121140 5.612097 3.142319 39 H 4.678441 7.270165 3.372959 7.412482 4.269615 40 H 4.999993 8.506777 2.161903 9.977060 6.282068 41 H 5.756060 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932735 5.129928 8.201106 3.147972 43 H 7.601876 1.080651 9.814572 2.947165 8.461406 44 H 3.133818 8.477075 6.176578 8.506069 1.081399 45 H 9.018598 2.730279 11.340672 2.164135 9.447481 46 H 7.359701 4.036573 8.847538 2.145799 7.026539 47 H 10.755769 5.070229 13.190918 3.407444 10.804892 48 H 9.430095 5.897185 11.140165 3.408207 8.785154 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387993 33 H 5.722994 4.950967 6.823968 6.188640 7.029310 34 H 7.064725 6.497765 8.284425 7.805219 8.616533 35 H 6.221847 4.672674 7.160934 5.858527 7.009840 36 H 7.681644 6.353274 8.739096 7.592295 8.704871 37 H 6.510052 5.542122 7.606024 6.792159 7.733725 38 H 6.935842 5.266453 7.790158 6.342399 7.536044 39 H 8.799234 7.013713 9.684901 8.089063 9.373508 40 H 11.144194 10.235114 12.380565 11.565742 12.578984 41 H 11.211403 9.484431 12.144833 10.563661 11.854742 42 H 9.182171 8.519743 10.299926 9.712213 10.545964 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628462 8.158828 10.340786 8.982169 10.048062 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346543 3.260659 0.000000 34 H 9.978144 2.602798 1.779958 0.000000 35 H 8.251242 3.058822 4.252119 4.736963 0.000000 36 H 9.983286 2.498965 4.712834 4.525490 1.776459 37 H 9.042149 2.476300 4.854054 4.871675 1.774444 38 H 8.703369 4.031756 2.589335 3.459932 3.477963 39 H 10.522048 4.307732 4.524261 4.585401 3.528863 40 H 13.936273 4.492661 6.144199 4.648946 6.446970 41 H 12.999039 5.794674 6.597300 6.122059 5.549824 42 H 11.818785 4.889798 3.589301 2.545015 6.822228 43 H 6.631451 5.145561 4.654400 5.370172 5.918746 44 H 11.027703 6.955231 4.763435 5.186011 7.107040 45 H 4.580329 6.837414 5.915407 7.075663 6.690380 46 H 4.597039 5.568316 4.474322 5.998614 3.809723 47 H 2.673509 8.950709 7.707133 9.120091 8.182315 48 H 2.674384 8.044791 6.687101 8.335593 6.072926 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812850 0.000000 39 H 3.147060 4.691986 2.415592 0.000000 40 H 4.946922 6.145433 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507653 5.346115 4.635671 43 H 6.816071 5.598819 6.649551 8.330698 9.346443 44 H 7.242015 8.324911 3.666387 4.653245 7.098188 45 H 7.995438 6.727340 7.455603 9.302921 11.180918 46 H 5.518163 4.924177 4.365706 5.997829 9.479403 47 H 9.726731 8.522565 8.816996 10.741560 13.283003 48 H 7.835598 7.201613 6.436627 8.065920 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472027 7.596054 0.000000 44 H 5.778467 4.165007 9.283889 0.000000 45 H 11.649230 9.215926 2.257411 10.094323 0.000000 46 H 8.466171 7.973126 4.789494 7.416567 4.295727 47 H 13.195578 11.109053 4.704660 11.264541 2.453956 48 H 10.508261 10.124999 6.341302 8.960036 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475229249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2264 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3045 1654. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 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 0.000000537 -0.000002529 -0.000001650 2 9 0.000000313 -0.000001831 -0.000000519 3 9 -0.000000295 0.000001105 0.000000307 4 8 -0.000000266 0.000001252 0.000000537 5 7 0.000000245 -0.000000846 0.000002283 6 7 0.000000200 -0.000000199 -0.000001113 7 7 -0.000000262 0.000000279 0.000003211 8 7 0.000000025 -0.000000741 0.000004291 9 7 -0.000000238 0.000001992 -0.000000645 10 6 -0.000000045 0.000000096 0.000000102 11 6 0.000000108 -0.000000341 -0.000001285 12 6 0.000000115 -0.000001047 0.000001167 13 6 -0.000000161 0.000000315 0.000000168 14 6 -0.000000095 0.000000870 -0.000002221 15 6 0.000000152 -0.000000848 -0.000001425 16 6 0.000000425 -0.000000624 0.000000213 17 6 -0.000000279 0.000001578 0.000000512 18 6 0.000000401 -0.000000893 -0.000001336 19 6 0.000000047 -0.000000426 0.000000096 20 6 -0.000000195 0.000001922 0.000000452 21 6 0.000000114 -0.000001443 0.000003273 22 6 0.000000529 -0.000002224 -0.000001843 23 6 -0.000000312 0.000000861 0.000000188 24 6 0.000000088 -0.000000369 -0.000001211 25 6 -0.000000228 0.000000130 0.000004317 26 6 -0.000000009 -0.000001084 -0.000001555 27 6 -0.000000171 0.000000884 -0.000000554 28 6 0.000000117 -0.000000551 -0.000001096 29 6 -0.000000509 0.000001561 -0.000000741 30 6 -0.000000070 0.000000863 -0.000000922 31 6 -0.000000217 0.000001460 -0.000000735 32 1 0.000000249 -0.000001088 -0.000001593 33 1 0.000000180 -0.000001184 0.000001155 34 1 0.000000341 -0.000002005 0.000000845 35 1 -0.000000230 0.000001642 -0.000001955 36 1 -0.000000152 0.000001247 -0.000002205 37 1 0.000000027 0.000000562 -0.000003255 38 1 -0.000000280 0.000001173 0.000001482 39 1 -0.000000511 0.000002330 0.000000700 40 1 0.000000199 -0.000001184 -0.000000175 41 1 -0.000000590 0.000002834 0.000000768 42 1 0.000000320 -0.000002440 0.000003047 43 1 0.000000615 -0.000003052 -0.000001822 44 1 -0.000000383 0.000000960 0.000005017 45 1 0.000000502 -0.000002063 -0.000001821 46 1 -0.000000211 0.000001521 -0.000000612 47 1 0.000000305 -0.000001020 -0.000001497 48 1 -0.000000443 0.000002598 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000053 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -2.91D-11 DEPred=-2.25D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.09211660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53057 0.46943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45249 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.697063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706928 2.571205 2 9 0 -3.564561 -1.105294 1.741181 3 9 0 -7.000144 -1.093519 -1.430059 4 8 0 -0.861770 0.275464 -1.258445 5 7 0 -2.122287 2.034148 0.721339 6 7 0 1.547169 -1.025374 0.236492 7 7 0 -1.818815 2.733214 -0.392211 8 7 0 -3.501129 3.733184 0.724223 9 7 0 8.640326 0.951462 -1.672310 10 6 0 -1.551565 -0.214010 -0.138225 11 6 0 -0.886400 -1.566813 0.263284 12 6 0 -1.423447 0.801868 1.019774 13 6 0 -3.028294 -0.454904 -0.473743 14 6 0 -0.802947 -2.518205 -0.931487 15 6 0 0.476644 -1.387770 0.874401 16 6 0 -3.962203 -0.885166 0.468917 17 6 0 -3.505778 -0.253430 -1.770218 18 6 0 2.647597 -0.971241 1.061110 19 6 0 -5.297949 -1.106791 0.179787 20 6 0 -4.837874 -0.462842 -2.111777 21 6 0 -3.127331 2.640818 1.370070 22 6 0 2.399823 -1.308871 2.368514 23 6 0 -5.713311 -0.886414 -1.124668 24 6 0 3.942188 -0.567592 0.494664 25 6 0 -2.675490 3.740226 -0.346845 26 6 0 5.121654 -0.596206 1.253073 27 6 0 4.007528 -0.140552 -0.839248 28 6 0 6.330162 -0.206311 0.701546 29 6 0 5.211326 0.250985 -1.402093 30 6 0 6.381960 0.221163 -0.632883 31 6 0 7.627013 0.623729 -1.206323 32 1 0 -1.531046 -2.011384 1.027994 33 1 0 -0.364655 1.030347 1.166946 34 1 0 -1.837353 0.404590 1.946586 35 1 0 -0.144508 -2.104986 -1.696918 36 1 0 -1.793001 -2.678385 -1.366023 37 1 0 -0.405649 -3.485402 -0.612986 38 1 0 -1.054403 1.230705 -1.320776 39 1 0 -2.797415 0.069826 -2.524669 40 1 0 -5.986400 -1.439264 0.947433 41 1 0 -5.196572 -0.303475 -3.122329 42 1 0 -3.541957 2.262193 2.294061 43 1 0 3.082640 -1.341144 3.205489 44 1 0 -2.695509 4.502731 -1.113401 45 1 0 5.102682 -0.932124 2.284594 46 1 0 3.095808 -0.119811 -1.425645 47 1 0 7.237129 -0.233053 1.295989 48 1 0 5.251757 0.581422 -2.434614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602968 4.267239 6.291518 0.000000 5 N 5.065169 3.602267 6.180963 2.932817 0.000000 6 N 2.560107 5.329190 8.708536 3.119295 4.802151 7 N 5.923259 4.725795 6.524354 2.776118 1.349364 8 N 7.145689 4.944603 6.338856 4.780483 2.188135 9 N 9.346870 12.839059 15.775453 9.535098 11.078610 10 C 3.854557 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662783 2.956698 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915650 4.094629 6.378367 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017737 4.299697 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250710 9.964928 4.387513 5.647973 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946719 3.789756 6.065037 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128640 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628513 11.122760 5.182870 6.602900 25 C 7.064452 5.350642 6.575795 4.015616 2.087523 26 C 4.701109 8.714801 12.425157 6.547435 7.725037 27 C 4.970869 8.057659 11.064630 4.904983 6.688750 28 C 6.075238 9.989723 13.528783 7.469777 8.744367 29 C 6.288259 9.419971 12.285295 6.074844 7.840313 30 C 6.762081 10.311593 13.470137 7.270895 8.800174 31 C 8.186765 11.701651 14.729315 8.496084 10.037630 32 H 2.769122 2.337695 6.065933 3.302333 4.099991 33 H 3.271470 3.889744 7.435385 2.588338 2.072547 34 H 3.395949 2.303299 6.348265 3.352709 2.058610 35 H 4.378563 4.951431 6.934986 2.524532 5.185750 36 H 4.785598 3.907398 5.443367 3.099030 5.164637 37 H 3.825290 4.602797 7.062300 3.843017 5.932344 38 H 5.198625 4.597105 6.384810 0.976462 2.440519 39 H 6.457123 4.490757 4.496051 2.322139 3.853690 40 H 6.932518 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850989 3.412646 6.090068 4.873478 2.130944 43 H 2.446808 6.810661 11.100097 6.172398 6.682429 44 H 7.999602 6.352467 7.067401 4.610143 3.128699 45 H 4.432394 8.685988 12.661086 7.041738 7.965093 46 H 4.899609 7.440463 10.142800 3.980782 6.039669 47 H 6.775534 10.845990 14.521422 8.507402 9.647232 48 H 7.111892 9.899987 12.406597 6.233153 8.151502 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954643 2.253119 0.000000 9 N 7.606857 10.686764 12.684489 0.000000 10 C 3.225039 2.970196 4.486085 10.372385 0.000000 11 C 2.493217 4.448517 5.927836 10.042247 1.560042 12 C 3.574479 2.424895 3.605098 10.418695 1.545763 13 C 4.665268 3.410804 4.381641 11.814021 1.533405 14 C 3.019232 5.375892 7.007241 10.087755 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648325 12.914402 2.574927 17 C 5.491362 3.696593 4.702697 12.206112 2.546351 18 C 1.376179 5.981970 7.749318 6.861572 4.432241 19 C 6.845837 5.213175 5.191370 14.210636 3.864400 20 C 6.826388 4.720848 5.237978 13.559323 3.841439 21 C 6.047885 2.196903 1.322916 12.271420 3.592776 22 C 2.313636 6.461963 7.933930 7.770536 4.805823 23 C 7.388277 5.367057 5.445442 14.481181 4.329588 24 C 2.452006 6.698583 8.599554 5.392198 5.541379 25 C 6.393909 1.322884 1.352374 11.729524 4.116153 26 C 3.740931 7.871601 9.663110 4.830547 6.827418 27 C 2.827276 6.511885 8.592450 4.832112 5.603600 28 C 4.874850 8.731721 10.591243 3.508915 7.926342 29 C 4.211900 7.523576 9.620488 3.510231 6.895670 30 C 5.068025 8.580270 10.575986 2.591131 7.960834 31 C 6.462643 9.712691 11.714574 1.162478 9.278411 32 H 3.327777 4.960948 6.080589 10.932836 2.142672 33 H 2.957499 2.728609 4.163988 9.442313 2.158854 34 H 4.052679 3.300425 3.916869 11.098524 2.193348 35 H 2.786648 5.283346 7.156330 9.301386 2.825796 36 H 4.056752 5.498580 6.956655 11.050969 2.763860 37 H 3.253744 6.380985 7.967315 10.131021 3.498647 38 H 3.779306 1.924602 4.053504 9.705118 1.932045 39 H 5.262972 3.549461 4.946788 11.503291 2.706994 40 H 7.578350 6.047560 5.742874 15.050572 4.727331 41 H 7.568412 5.299459 5.827959 13.969150 4.711577 42 H 6.398506 3.226009 2.151714 12.878591 4.001157 43 H 3.357428 7.319023 8.674762 7.741888 5.824664 44 H 7.098061 2.102355 2.148974 11.892226 4.950476 45 H 4.104277 8.276902 9.910873 5.632043 7.117917 46 H 2.445614 5.775921 7.936440 5.652445 4.823318 47 H 5.841742 9.677751 11.461594 3.490392 8.904969 48 H 4.841546 7.667764 9.824707 3.492912 7.224354 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485576 17 C 3.566686 3.637831 1.396221 3.624634 4.913291 18 C 3.671561 4.440610 5.902382 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840668 5.823003 20 C 4.740655 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604573 6.108637 5.428061 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562481 7.038332 5.324951 3.581464 25 C 5.633628 3.474077 4.211852 6.558673 6.141966 26 C 6.165912 6.696819 8.332077 6.600552 4.727165 27 C 5.215392 5.817181 7.052318 5.366787 4.118165 28 C 7.356752 7.825353 9.435243 7.674171 5.974061 29 C 6.577243 7.084428 8.321745 6.637873 5.503195 30 C 7.538503 7.999554 9.435850 7.695206 6.303438 31 C 8.912710 9.321912 10.734788 9.000639 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576947 34 H 2.761203 1.090013 2.831088 4.230369 3.117165 35 H 2.163891 4.179222 3.540501 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744239 39 H 3.755429 3.871273 2.129541 3.635112 4.939406 40 H 5.147264 5.084136 3.426236 5.618063 6.463662 41 H 5.624587 5.710978 3.426277 5.385978 7.023883 42 H 5.083043 2.871314 3.912442 6.384241 5.611312 43 H 4.945783 5.447445 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009796 7.273818 6.979392 45 H 6.352765 6.869996 8.599356 6.909072 4.857621 46 H 4.561171 5.220463 6.206693 4.603996 3.709172 47 H 8.296813 8.726564 10.419216 8.650225 6.871336 48 H 7.040634 7.519291 8.571944 6.966097 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733852 4.287343 6.818520 4.491428 4.968090 22 C 6.653073 7.288291 1.372840 8.005440 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791058 1.469612 9.261210 9.159366 25 C 4.869841 4.320262 7.246759 5.536083 5.045461 26 C 9.122218 9.148244 2.509674 10.487172 10.513429 27 C 8.110632 7.571605 2.480084 9.410842 8.942277 28 C 10.317352 10.141872 3.778319 11.674591 11.519793 29 C 9.431074 8.739442 3.759510 10.714045 10.099486 30 C 10.461341 9.964243 4.270470 11.783216 11.337533 31 C 11.806486 11.181521 5.699102 13.113757 12.544875 32 H 2.737053 3.849670 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618179 5.466190 5.743633 34 H 2.891705 4.126895 4.774071 4.169121 5.121120 35 H 4.555612 3.838198 4.085089 5.574618 4.989632 36 H 3.359774 2.996228 5.340808 4.140543 3.838754 37 H 4.536609 4.625541 4.294871 5.497352 5.570176 38 H 4.016866 2.900672 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410466 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662461 4.779962 7.091250 4.347840 5.340096 43 H 7.571430 8.327546 2.219110 8.913140 9.580149 44 H 5.756533 4.869190 7.952462 6.317575 5.499399 45 H 9.245054 9.539796 2.743335 10.612909 10.879474 46 H 7.347834 6.611923 2.666417 8.602715 7.970681 47 H 11.248748 11.171933 4.654449 12.614971 12.548759 48 H 9.771307 8.822291 4.627364 10.999157 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035114 8.843289 0.000000 24 C 7.812703 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589201 7.940975 0.000000 26 C 8.862154 3.026626 11.096592 1.402549 9.064206 27 C 7.970151 3.773515 9.753588 1.402124 7.743747 28 C 9.899356 4.409307 12.200117 2.423994 9.888177 29 C 9.106557 4.955318 10.987190 2.424555 8.688510 30 C 10.014648 5.216014 12.155829 2.801069 9.721266 31 C 11.241101 6.621020 13.425775 4.229720 10.797815 32 H 4.930327 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815501 6.126466 4.642657 3.869750 34 H 2.645209 4.589949 5.111002 6.037906 4.133856 35 H 6.389546 4.861601 5.729220 4.885457 6.511150 36 H 6.128667 5.779456 4.317203 6.388270 6.558665 37 H 6.990754 4.636518 5.931934 5.352026 7.578438 38 H 3.677785 5.656146 5.121140 5.612095 3.142318 39 H 4.678444 7.270167 3.372959 7.412484 4.269617 40 H 4.999996 8.506774 2.161903 9.977056 6.282070 41 H 5.756064 9.426845 2.144175 9.832056 5.514589 42 H 1.081217 6.932733 5.129933 8.201093 3.147972 43 H 7.601876 1.080651 9.814571 2.947164 8.461410 44 H 3.133818 8.477079 6.176580 8.506060 1.081398 45 H 9.018613 2.730279 11.340673 2.164135 9.447501 46 H 7.359658 4.036571 8.847534 2.145799 7.026491 47 H 10.755773 5.070229 13.190920 3.407444 10.804900 48 H 9.430050 5.897183 11.140163 3.408206 8.785105 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805278 6.136970 8.072388 7.515531 8.387994 33 H 5.722996 4.950939 6.823965 6.188613 7.029294 34 H 7.064725 6.497744 8.284421 7.805198 8.616520 35 H 6.221843 4.672686 7.160933 5.858539 7.009845 36 H 7.681640 6.353284 8.739095 7.592306 8.704876 37 H 6.510047 5.542142 7.606023 6.792178 7.733735 38 H 6.935848 5.266437 7.790161 6.342383 7.536038 39 H 8.799238 7.013711 9.684905 8.089062 9.373509 40 H 11.144192 10.235109 12.380563 11.565737 12.578980 41 H 11.211406 9.484432 12.144837 10.563663 11.854745 42 H 9.182171 8.519714 10.299920 9.712181 10.545944 43 H 2.919665 4.319343 4.254877 5.319397 5.297114 44 H 9.628468 8.158795 10.340786 8.982133 10.048043 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346526 3.260660 0.000000 34 H 9.978130 2.602799 1.779958 0.000000 35 H 8.251249 3.058822 4.252116 4.736962 0.000000 36 H 9.983292 2.498965 4.712833 4.525492 1.776459 37 H 9.042160 2.476300 4.854052 4.871675 1.774445 38 H 8.703361 4.031755 2.589335 3.459932 3.477963 39 H 10.522050 4.307730 4.524261 4.585401 3.528865 40 H 13.936269 4.492659 6.144198 4.648945 6.446974 41 H 12.999042 5.794671 6.597301 6.122059 5.549827 42 H 11.818761 4.889800 3.589300 2.545015 6.822230 43 H 6.631450 5.145561 4.654403 5.370173 5.918744 44 H 11.027681 6.955231 4.763435 5.186011 7.107040 45 H 4.580330 6.837411 5.915421 7.075672 6.690370 46 H 4.597039 5.568319 4.474282 5.998585 3.809746 47 H 2.673509 8.950708 7.707136 9.120092 8.182310 48 H 2.674384 8.044794 6.687066 8.335566 6.072945 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978512 4.812849 0.000000 39 H 3.147058 4.691985 2.415593 0.000000 40 H 4.946927 6.145435 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392524 7.163951 4.507653 5.346118 4.635676 43 H 6.816070 5.598817 6.649557 8.330701 9.346439 44 H 7.242014 8.324911 3.666386 4.653247 7.098190 45 H 7.995428 6.727325 7.455616 9.302926 11.180918 46 H 5.518181 4.924208 4.365678 5.997824 9.479397 47 H 9.726726 8.522559 8.817003 10.741565 13.283002 48 H 7.835614 7.201640 6.436603 8.065916 11.908718 41 42 43 44 45 41 H 0.000000 42 H 6.217530 0.000000 43 H 10.472029 7.596053 0.000000 44 H 5.778470 4.165007 9.283894 0.000000 45 H 11.649233 9.215939 2.257413 10.094345 0.000000 46 H 8.466170 7.973085 4.789492 7.416518 4.295726 47 H 13.195583 11.109054 4.704661 11.264551 2.453956 48 H 10.508262 10.124957 6.341300 8.959983 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477270236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2428 760. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000595 -0.000002509 -0.000001668 2 9 0.000000381 -0.000001874 -0.000000277 3 9 -0.000000193 0.000001122 0.000000314 4 8 -0.000000262 0.000001187 0.000000553 5 7 0.000000022 -0.000000730 0.000002470 6 7 -0.000000088 -0.000000267 -0.000001216 7 7 -0.000000161 0.000000279 0.000003151 8 7 -0.000000021 -0.000000921 0.000004457 9 7 -0.000000429 0.000001916 -0.000000561 10 6 -0.000000039 0.000000050 0.000000166 11 6 0.000000129 -0.000000344 -0.000001286 12 6 0.000000157 -0.000001096 0.000001137 13 6 -0.000000033 0.000000309 0.000000317 14 6 -0.000000090 0.000000895 -0.000002204 15 6 0.000000269 -0.000000787 -0.000001493 16 6 0.000000082 -0.000000602 -0.000000184 17 6 -0.000000337 0.000001581 0.000000480 18 6 0.000000247 -0.000000927 -0.000001318 19 6 0.000000026 -0.000000387 -0.000000130 20 6 -0.000000406 0.000001857 0.000000550 21 6 0.000000135 -0.000001506 0.000003284 22 6 0.000000430 -0.000002293 -0.000001589 23 6 -0.000000131 0.000000841 0.000000436 24 6 0.000000086 -0.000000362 -0.000001214 25 6 -0.000000161 0.000000217 0.000004175 26 6 0.000000359 -0.000001028 -0.000001429 27 6 -0.000000119 0.000000971 -0.000000877 28 6 0.000000161 -0.000000415 -0.000001426 29 6 -0.000000169 0.000001549 -0.000000608 30 6 -0.000000156 0.000000818 -0.000000845 31 6 -0.000000210 0.000001472 -0.000000740 32 1 0.000000275 -0.000001097 -0.000001599 33 1 0.000000176 -0.000001178 0.000001155 34 1 0.000000356 -0.000001976 0.000000827 35 1 -0.000000237 0.000001631 -0.000001955 36 1 -0.000000154 0.000001242 -0.000002209 37 1 0.000000027 0.000000564 -0.000003265 38 1 -0.000000288 0.000001255 0.000001456 39 1 -0.000000464 0.000002363 0.000000655 40 1 0.000000263 -0.000001167 -0.000000217 41 1 -0.000000567 0.000002848 0.000000754 42 1 0.000000364 -0.000002395 0.000002927 43 1 0.000000662 -0.000003048 -0.000001784 44 1 -0.000000386 0.000000986 0.000005001 45 1 0.000000454 -0.000002060 -0.000001745 46 1 -0.000000294 0.000001480 -0.000000623 47 1 0.000000220 -0.000001007 -0.000001494 48 1 -0.000000482 0.000002542 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 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= 4.09D-11 DEPred=-9.70D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.67845390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52112 0.47888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 -0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 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1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 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0.00000 0.00473 D25 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 -0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 -0.00000 -0.00000 0.00000 -0.00000 -0.91714 D31 1.24913 -0.00000 -0.00000 0.00000 -0.00000 1.24913 D32 -2.98516 -0.00000 -0.00000 0.00000 -0.00000 -2.98516 D33 -2.98773 -0.00000 -0.00000 0.00000 -0.00000 -2.98773 D34 -0.82146 -0.00000 -0.00000 0.00000 -0.00000 -0.82146 D35 1.22743 -0.00000 -0.00000 0.00000 -0.00000 1.22743 D36 1.17939 -0.00000 -0.00000 0.00000 -0.00000 1.17939 D37 -2.93753 -0.00000 -0.00000 0.00000 -0.00000 -2.93753 D38 -0.88864 -0.00000 -0.00000 0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91525 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 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0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D88 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04978 -0.00000 -0.00001 -0.00000 -0.00001 -3.04979 D90 0.09236 -0.00000 -0.00001 -0.00000 -0.00001 0.09235 D91 0.09605 -0.00000 -0.00001 -0.00000 -0.00001 0.09604 D92 -3.04499 -0.00000 -0.00001 -0.00000 -0.00001 -3.04500 D93 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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=-4.174063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706924 2.571205 2 9 0 -3.564562 -1.105297 1.741179 3 9 0 -7.000143 -1.093520 -1.430063 4 8 0 -0.861770 0.275468 -1.258443 5 7 0 -2.122290 2.034148 0.721343 6 7 0 1.547170 -1.025373 0.236491 7 7 0 -1.818818 2.733217 -0.392205 8 7 0 -3.501135 3.733181 0.724229 9 7 0 8.640329 0.951452 -1.672314 10 6 0 -1.551565 -0.214008 -0.138225 11 6 0 -0.886399 -1.566811 0.263283 12 6 0 -1.423448 0.801868 1.019777 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518201 -0.931489 15 6 0 0.476645 -1.387768 0.874400 16 6 0 -3.962203 -0.885167 0.468916 17 6 0 -3.505777 -0.253427 -1.770219 18 6 0 2.647597 -0.971239 1.061110 19 6 0 -5.297949 -1.106793 0.179784 20 6 0 -4.837873 -0.462840 -2.111778 21 6 0 -3.127336 2.640815 1.370074 22 6 0 2.399823 -1.308868 2.368514 23 6 0 -5.713311 -0.886414 -1.124671 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675495 3.740227 -0.346838 26 6 0 5.121653 -0.596195 1.253075 27 6 0 4.007531 -0.140566 -0.839252 28 6 0 6.330162 -0.206302 0.701548 29 6 0 5.211330 0.250970 -1.402099 30 6 0 6.381962 0.221158 -0.632885 31 6 0 7.627015 0.623722 -1.206325 32 1 0 -1.531045 -2.011384 1.027992 33 1 0 -0.364657 1.030348 1.166949 34 1 0 -1.837355 0.404588 1.946588 35 1 0 -0.144508 -2.104980 -1.696920 36 1 0 -1.793000 -2.678382 -1.366025 37 1 0 -0.405646 -3.485398 -0.612990 38 1 0 -1.054404 1.230709 -1.320773 39 1 0 -2.797414 0.069831 -2.524669 40 1 0 -5.986399 -1.439268 0.947429 41 1 0 -5.196570 -0.303471 -3.122331 42 1 0 -3.541962 2.262188 2.294064 43 1 0 3.082640 -1.341141 3.205489 44 1 0 -2.695515 4.502733 -1.113393 45 1 0 5.102679 -0.932101 2.284600 46 1 0 3.095814 -0.119832 -1.425653 47 1 0 7.237127 -0.233036 1.295994 48 1 0 5.251763 0.581396 -2.434623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065167 3.602267 6.180963 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119296 4.802154 7 N 5.923257 4.725795 6.524354 2.776119 1.349364 8 N 7.145686 4.944601 6.338854 4.780482 2.188135 9 N 9.346870 12.839061 15.775454 9.535100 11.078618 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662780 2.956698 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094628 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299697 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250711 9.964928 4.387513 5.647975 19 C 6.529318 2.332935 2.342915 4.864033 4.499289 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946716 3.789755 6.065036 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128639 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628514 11.122760 5.182871 6.602904 25 C 7.064449 5.350641 6.575794 4.015616 2.087523 26 C 4.701109 8.714801 12.425156 6.547433 7.725035 27 C 4.970869 8.057662 11.064631 4.904988 6.688763 28 C 6.075238 9.989724 13.528782 7.469777 8.744367 29 C 6.288259 9.419975 12.285296 6.074848 7.840326 30 C 6.762081 10.311596 13.470138 7.270896 8.800180 31 C 8.186765 11.701653 14.729315 8.496086 10.037637 32 H 2.769122 2.337695 6.065933 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951431 6.934984 2.524532 5.185750 36 H 4.785599 3.907397 5.443366 3.099031 5.164637 37 H 3.825292 4.602797 7.062300 3.843017 5.932343 38 H 5.198623 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850986 3.412645 6.090067 4.873478 2.130944 43 H 2.446808 6.810662 11.100097 6.172397 6.682428 44 H 7.999599 6.352466 7.067400 4.610143 3.128699 45 H 4.432394 8.685987 12.661085 7.041735 7.965086 46 H 4.899610 7.440468 10.142802 3.980790 6.039688 47 H 6.775534 10.845990 14.521421 8.507400 9.647229 48 H 7.111892 9.899992 12.406598 6.233160 8.151519 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686772 12.684501 0.000000 10 C 3.225040 2.970196 4.486084 10.372387 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574481 2.424895 3.605098 10.418701 1.545763 13 C 4.665269 3.410804 4.381640 11.814023 1.533405 14 C 3.019231 5.375892 7.007240 10.087752 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914404 2.574927 17 C 5.491362 3.696592 4.702695 12.206113 2.546351 18 C 1.376179 5.981971 7.749321 6.861572 4.432242 19 C 6.845838 5.213175 5.191369 14.210637 3.864400 20 C 6.826388 4.720847 5.237977 13.559324 3.841438 21 C 6.047888 2.196903 1.322916 12.271430 3.592775 22 C 2.313636 6.461962 7.933930 7.770537 4.805822 23 C 7.388278 5.367057 5.445440 14.481182 4.329588 24 C 2.452006 6.698587 8.599559 5.392198 5.541380 25 C 6.393912 1.322884 1.352374 11.729535 4.116152 26 C 3.740932 7.871599 9.663108 4.830547 6.827417 27 C 2.827275 6.511898 8.592465 4.832112 5.603604 28 C 4.874851 8.731720 10.591244 3.508915 7.926342 29 C 4.211899 7.523590 9.620504 3.510231 6.895675 30 C 5.068025 8.580277 10.575995 2.591131 7.960836 31 C 6.462643 9.712699 11.714585 1.162478 9.278414 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957503 2.728609 4.163988 9.442320 2.158854 34 H 4.052681 3.300425 3.916868 11.098529 2.193349 35 H 2.786647 5.283346 7.156329 9.301383 2.825795 36 H 4.056751 5.498581 6.956654 11.050966 2.763861 37 H 3.253741 6.380985 7.967314 10.131015 3.498647 38 H 3.779307 1.924603 4.053504 9.705122 1.932045 39 H 5.262973 3.549461 4.946786 11.503292 2.706995 40 H 7.578351 6.047560 5.742873 15.050573 4.727331 41 H 7.568411 5.299459 5.827957 13.969150 4.711577 42 H 6.398509 3.226009 2.151714 12.878601 4.001156 43 H 3.357428 7.319022 8.674761 7.741889 5.824663 44 H 7.098064 2.102355 2.148974 11.892238 4.950476 45 H 4.104278 8.276893 9.910865 5.632043 7.117914 46 H 2.445613 5.775942 7.936462 5.652445 4.823325 47 H 5.841742 9.677748 11.461590 3.490392 8.904967 48 H 4.841546 7.667784 9.824730 3.492912 7.224360 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823003 20 C 4.740655 4.802542 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562484 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696818 8.332076 6.600553 4.727165 27 C 5.215392 5.817191 7.052321 5.366782 4.118164 28 C 7.356753 7.825353 9.435242 7.674172 5.974061 29 C 6.577242 7.084437 8.321748 6.637868 5.503195 30 C 7.538503 7.999559 9.435852 7.695203 6.303438 31 C 8.912710 9.321918 10.734790 9.000636 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117165 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618063 6.463662 41 H 5.624587 5.710978 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912441 6.384240 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869990 8.599354 6.909077 4.857622 46 H 4.561169 5.220477 6.206697 4.603987 3.709171 47 H 8.296814 8.726562 10.419215 8.650227 6.871336 48 H 7.040633 7.519304 8.571948 6.966090 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287342 6.818522 4.491427 4.968089 22 C 6.653073 7.288291 1.372840 8.005440 8.554123 23 C 2.367678 2.385500 8.642315 1.386613 1.385708 24 C 7.910811 7.791058 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246761 5.536081 5.045460 26 C 9.122218 9.148243 2.509674 10.487172 10.513429 27 C 8.110635 7.571607 2.480084 9.410844 8.942279 28 C 10.317352 10.141871 3.778319 11.674591 11.519792 29 C 9.431077 8.739444 3.759510 10.714047 10.099487 30 C 10.461342 9.964243 4.270470 11.783217 11.337534 31 C 11.806488 11.181522 5.699102 13.113759 12.544875 32 H 2.737053 3.849670 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891706 4.126895 4.774072 4.169122 5.121120 35 H 4.555611 3.838196 4.085089 5.574617 4.989630 36 H 3.359773 2.996228 5.340808 4.140542 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662460 4.779961 7.091253 4.347838 5.340094 43 H 7.571430 8.327546 2.219110 8.913140 9.580149 44 H 5.756532 4.869189 7.952464 6.317574 5.499398 45 H 9.245053 9.539794 2.743335 10.612909 10.879472 46 H 7.347838 6.611927 2.666417 8.602718 7.970684 47 H 11.248748 11.171932 4.654449 12.614971 12.548758 48 H 9.771311 8.822294 4.627364 10.999160 10.148665 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035113 8.843288 0.000000 24 C 7.812707 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589200 7.940980 0.000000 26 C 8.862152 3.026626 11.096592 1.402549 9.064204 27 C 7.970165 3.773516 9.753590 1.402124 7.743762 28 C 9.899357 4.409307 12.200117 2.423994 9.888178 29 C 9.106572 4.955319 10.987191 2.424555 8.688526 30 C 10.014656 5.216015 12.155830 2.801069 9.721275 31 C 11.241110 6.621021 13.425776 4.229721 10.797825 32 H 4.930326 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815501 6.126466 4.642661 3.869750 34 H 2.645209 4.589949 5.111003 6.037909 4.133856 35 H 6.389545 4.861602 5.729218 4.885457 6.511149 36 H 6.128666 5.779456 4.317203 6.388269 6.558665 37 H 6.990753 4.636519 5.931934 5.352023 7.578437 38 H 3.677785 5.656145 5.121140 5.612097 3.142318 39 H 4.678443 7.270167 3.372959 7.412484 4.269616 40 H 4.999995 8.506775 2.161903 9.977057 6.282069 41 H 5.756062 9.426844 2.144175 9.832056 5.514588 42 H 1.081217 6.932733 5.129932 8.201098 3.147972 43 H 7.601876 1.080651 9.814571 2.947164 8.461409 44 H 3.133818 8.477078 6.176578 8.506065 1.081399 45 H 9.018605 2.730279 11.340672 2.164135 9.447492 46 H 7.359677 4.036572 8.847537 2.145799 7.026514 47 H 10.755770 5.070229 13.190919 3.407444 10.804896 48 H 9.430070 5.897184 11.140165 3.408207 8.785128 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722994 4.950951 6.823966 6.188624 7.029301 34 H 7.064724 6.497752 8.284421 7.805207 8.616525 35 H 6.221845 4.672681 7.160934 5.858533 7.009843 36 H 7.681642 6.353280 8.739096 7.592301 8.704874 37 H 6.510049 5.542132 7.606023 6.792169 7.733730 38 H 6.935846 5.266445 7.790160 6.342391 7.536042 39 H 8.799237 7.013713 9.684904 8.089064 9.373510 40 H 11.144192 10.235111 12.380563 11.565739 12.578981 41 H 11.211405 9.484433 12.144836 10.563663 11.854745 42 H 9.182169 8.519726 10.299921 9.712195 10.545952 43 H 2.919664 4.319344 4.254877 5.319398 5.297115 44 H 9.628466 8.158811 10.340786 8.982150 10.048052 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346532 3.260660 0.000000 34 H 9.978135 2.602799 1.779958 0.000000 35 H 8.251246 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712834 4.525492 1.776459 37 H 9.042155 2.476300 4.854053 4.871675 1.774444 38 H 8.703365 4.031756 2.589335 3.459933 3.477962 39 H 10.522051 4.307731 4.524261 4.585402 3.528864 40 H 13.936270 4.492659 6.144198 4.648945 6.446972 41 H 12.999042 5.794672 6.597301 6.122059 5.549826 42 H 11.818771 4.889799 3.589301 2.545015 6.822229 43 H 6.631451 5.145561 4.654402 5.370172 5.918745 44 H 11.027691 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837412 5.915414 7.075667 6.690375 46 H 4.597039 5.568318 4.474299 5.998597 3.809735 47 H 2.673509 8.950708 7.707134 9.120090 8.182313 48 H 2.674384 8.044793 6.687081 8.335577 6.072936 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147059 4.691985 2.415593 0.000000 40 H 4.946926 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346117 4.635674 43 H 6.816070 5.598817 6.649556 8.330701 9.346439 44 H 7.242014 8.324911 3.666386 4.653246 7.098189 45 H 7.995433 6.727332 7.455611 9.302925 11.180917 46 H 5.518173 4.924193 4.365692 5.997828 9.479400 47 H 9.726729 8.522562 8.817001 10.741564 13.283001 48 H 7.835607 7.201627 6.436615 8.065919 11.908721 41 42 43 44 45 41 H 0.000000 42 H 6.217529 0.000000 43 H 10.472028 7.596053 0.000000 44 H 5.778469 4.165007 9.283893 0.000000 45 H 11.649232 9.215931 2.257412 10.094335 0.000000 46 H 8.466172 7.973103 4.789493 7.416542 4.295727 47 H 13.195582 11.109052 4.704660 11.264547 2.453956 48 H 10.508263 10.124976 6.341301 8.960008 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476524564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3569 3020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3528 230. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000590 -0.000002516 -0.000001730 2 9 0.000000400 -0.000001877 -0.000000223 3 9 -0.000000184 0.000001127 0.000000317 4 8 -0.000000227 0.000001145 0.000000519 5 7 -0.000000081 -0.000000752 0.000002627 6 7 -0.000000109 -0.000000226 -0.000001255 7 7 -0.000000143 0.000000263 0.000003054 8 7 -0.000000022 -0.000000976 0.000004498 9 7 -0.000000540 0.000001888 -0.000000506 10 6 -0.000000023 0.000000032 0.000000203 11 6 0.000000122 -0.000000314 -0.000001286 12 6 0.000000179 -0.000001105 0.000001118 13 6 -0.000000014 0.000000315 0.000000329 14 6 -0.000000077 0.000000882 -0.000002219 15 6 0.000000316 -0.000000813 -0.000001427 16 6 -0.000000066 -0.000000617 -0.000000248 17 6 -0.000000344 0.000001583 0.000000466 18 6 0.000000154 -0.000000990 -0.000001341 19 6 0.000000071 -0.000000365 -0.000000150 20 6 -0.000000502 0.000001830 0.000000569 21 6 0.000000194 -0.000001509 0.000003236 22 6 0.000000426 -0.000002290 -0.000001499 23 6 -0.000000065 0.000000847 0.000000472 24 6 0.000000112 -0.000000358 -0.000001204 25 6 -0.000000179 0.000000316 0.000004174 26 6 0.000000448 -0.000001045 -0.000001384 27 6 -0.000000148 0.000001012 -0.000000967 28 6 0.000000144 -0.000000457 -0.000001351 29 6 -0.000000216 0.000001569 -0.000000632 30 6 -0.000000296 0.000000783 -0.000000782 31 6 0.000000101 0.000001564 -0.000000892 32 1 0.000000283 -0.000001090 -0.000001602 33 1 0.000000182 -0.000001176 0.000001162 34 1 0.000000359 -0.000001979 0.000000813 35 1 -0.000000240 0.000001630 -0.000001949 36 1 -0.000000156 0.000001247 -0.000002206 37 1 0.000000019 0.000000564 -0.000003260 38 1 -0.000000305 0.000001276 0.000001481 39 1 -0.000000441 0.000002363 0.000000641 40 1 0.000000274 -0.000001160 -0.000000229 41 1 -0.000000558 0.000002849 0.000000744 42 1 0.000000377 -0.000002368 0.000002894 43 1 0.000000676 -0.000003040 -0.000001786 44 1 -0.000000384 0.000000982 0.000004993 45 1 0.000000445 -0.000002090 -0.000001751 46 1 -0.000000306 0.000001498 -0.000000610 47 1 0.000000239 -0.000001028 -0.000001500 48 1 -0.000000485 0.000002576 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000041 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.41D-11 DEPred=-4.17D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.29130356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 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2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.883449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706937 2.571208 2 9 0 -3.564561 -1.105282 1.741185 3 9 0 -7.000146 -1.093518 -1.430053 4 8 0 -0.861769 0.275452 -1.258450 5 7 0 -2.122280 2.034149 0.721328 6 7 0 1.547166 -1.025375 0.236495 7 7 0 -1.818808 2.733209 -0.392226 8 7 0 -3.501115 3.733190 0.724209 9 7 0 8.640317 0.951487 -1.672304 10 6 0 -1.551563 -0.214014 -0.138227 11 6 0 -0.886402 -1.566816 0.263289 12 6 0 -1.423442 0.801868 1.019767 13 6 0 -3.028293 -0.454907 -0.473742 14 6 0 -0.802951 -2.518215 -0.931477 15 6 0 0.476642 -1.387774 0.874405 16 6 0 -3.962204 -0.885160 0.468921 17 6 0 -3.505778 -0.253440 -1.770219 18 6 0 2.647595 -0.971245 1.061112 19 6 0 -5.297950 -1.106784 0.179792 20 6 0 -4.837874 -0.462851 -2.111776 21 6 0 -3.127319 2.640826 1.370059 22 6 0 2.399824 -1.308880 2.368516 23 6 0 -5.713312 -0.886414 -1.124664 24 6 0 3.942185 -0.567592 0.494666 25 6 0 -2.675480 3.740224 -0.346862 26 6 0 5.121658 -0.596239 1.253063 27 6 0 4.007516 -0.140513 -0.839234 28 6 0 6.330165 -0.206338 0.701538 29 6 0 5.211313 0.251031 -1.402078 30 6 0 6.381954 0.221176 -0.632879 31 6 0 7.627005 0.623749 -1.206317 32 1 0 -1.531049 -2.011382 1.028001 33 1 0 -0.364649 1.030346 1.166937 34 1 0 -1.837348 0.404595 1.946581 35 1 0 -0.144509 -2.105002 -1.696909 36 1 0 -1.793005 -2.678393 -1.366014 37 1 0 -0.405658 -3.485412 -0.612970 38 1 0 -1.054401 1.230693 -1.320787 39 1 0 -2.797414 0.069810 -2.524672 40 1 0 -5.986401 -1.439250 0.947440 41 1 0 -5.196572 -0.303489 -3.122329 42 1 0 -3.541943 2.262207 2.294054 43 1 0 3.082642 -1.341152 3.205489 44 1 0 -2.695499 4.502724 -1.113423 45 1 0 5.102692 -0.932191 2.284573 46 1 0 3.095792 -0.119746 -1.425623 47 1 0 7.237136 -0.233107 1.295971 48 1 0 5.251738 0.581498 -2.434589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432689 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602973 4.267239 6.291518 0.000000 5 N 5.065178 3.602265 6.180964 2.932818 0.000000 6 N 2.560107 5.329187 8.708534 3.119292 4.802144 7 N 5.923269 4.725792 6.524353 2.776119 1.349364 8 N 7.145697 4.944600 6.338861 4.780485 2.188135 9 N 9.346870 12.839052 15.775449 9.535089 11.078588 10 C 3.854562 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361547 2.389613 3.834598 12 C 3.662791 2.956697 6.379164 2.404759 1.447742 13 C 5.009926 2.369911 4.134969 2.417234 2.905934 14 C 3.915646 4.094630 6.378367 2.813352 5.019603 15 C 1.747746 4.142757 7.829398 3.017737 4.299696 16 C 5.223077 1.351011 3.588677 3.734103 3.459970 17 C 6.249391 3.613731 3.609993 2.744525 3.654441 18 C 2.535796 6.250708 9.964926 4.387512 5.647969 19 C 6.529320 2.332935 2.342914 4.864033 4.499289 20 C 7.394564 4.108449 2.353275 4.133119 4.651444 21 C 5.946726 3.789755 6.065043 4.199616 1.341273 22 C 1.711199 6.000741 10.140756 5.128643 5.859906 23 C 7.488706 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628510 11.122758 5.182867 6.602890 25 C 7.064461 5.350639 6.575796 4.015618 2.087523 26 C 4.701109 8.714803 12.425157 6.547438 7.725045 27 C 4.970868 8.057649 11.064624 4.904968 6.688715 28 C 6.075239 9.989723 13.528782 7.469778 8.744369 29 C 6.288259 9.419961 12.285289 6.074829 7.840277 30 C 6.762080 10.311588 13.470134 7.270887 8.800156 31 C 8.186765 11.701644 14.729311 8.496076 10.037609 32 H 2.769122 2.337695 6.065931 3.302333 4.099990 33 H 3.271480 3.889743 7.435386 2.588338 2.072548 34 H 3.395957 2.303298 6.348266 3.352709 2.058610 35 H 4.378558 4.951433 6.934988 2.524534 5.185751 36 H 4.785595 3.907400 5.443367 3.099028 5.164636 37 H 3.825282 4.602797 7.062298 3.843017 5.932343 38 H 5.198633 4.597104 6.384809 0.976462 2.440521 39 H 6.457125 4.490757 4.496051 2.322139 3.853693 40 H 6.932520 2.570384 2.607620 5.836781 5.200679 41 H 8.350056 5.192312 2.596309 4.753918 5.448809 42 H 5.850995 3.412646 6.090076 4.873480 2.130943 43 H 2.446808 6.810663 11.100098 6.172401 6.682434 44 H 7.999611 6.352463 7.067401 4.610144 3.128699 45 H 4.432394 8.685995 12.661088 7.041748 7.965119 46 H 4.899608 7.440448 10.142791 3.980756 6.039614 47 H 6.775535 10.845994 14.521423 8.507407 9.647245 48 H 7.111891 9.899973 12.406588 6.233132 8.151451 6 7 8 9 10 6 N 0.000000 7 N 5.084489 0.000000 8 N 6.954635 2.253119 0.000000 9 N 7.606858 10.686741 12.684460 0.000000 10 C 3.225035 2.970195 4.486086 10.372377 0.000000 11 C 2.493216 4.448517 5.927836 10.042247 1.560042 12 C 3.574471 2.424895 3.605097 10.418679 1.545763 13 C 4.665265 3.410804 4.381643 11.814015 1.533405 14 C 3.019235 5.375892 7.007243 10.087763 2.549316 15 C 1.297799 4.884256 6.486092 8.865858 2.552794 16 C 5.516053 4.292821 4.648326 12.914396 2.574928 17 C 5.491359 3.696594 4.702703 12.206107 2.546351 18 C 1.376179 5.981967 7.749313 6.861572 4.432239 19 C 6.845835 5.213173 5.191372 14.210630 3.864400 20 C 6.826386 4.720848 5.237985 13.559318 3.841439 21 C 6.047876 2.196904 1.322915 12.271393 3.592777 22 C 2.313636 6.461968 7.933933 7.770536 4.805825 23 C 7.388275 5.367057 5.445446 14.481176 4.329588 24 C 2.452006 6.698575 8.599542 5.392198 5.541375 25 C 6.393902 1.322885 1.352374 11.729497 4.116153 26 C 3.740931 7.871612 9.663119 4.830547 6.827421 27 C 2.827277 6.511847 8.592408 4.832112 5.603586 28 C 4.874850 8.731725 10.591245 3.508915 7.926342 29 C 4.211901 7.523537 9.620444 3.510232 6.895657 30 C 5.068025 8.580252 10.575963 2.591131 7.960827 31 C 6.462643 9.712670 11.714547 1.162478 9.278404 32 H 3.327777 4.960947 6.080588 10.932837 2.142671 33 H 2.957490 2.728610 4.163988 9.442294 2.158854 34 H 4.052671 3.300425 3.916868 11.098508 2.193348 35 H 2.786649 5.283348 7.156333 9.301392 2.825797 36 H 4.056753 5.498579 6.956656 11.050975 2.763860 37 H 3.253751 6.380985 7.967316 10.131037 3.498646 38 H 3.779302 1.924603 4.053506 9.705105 1.932045 39 H 5.262970 3.549464 4.946795 11.503285 2.706994 40 H 7.578349 6.047558 5.742875 15.050566 4.727332 41 H 7.568410 5.299461 5.827968 13.969146 4.711577 42 H 6.398497 3.226009 2.151713 12.878564 4.001158 43 H 3.357429 7.319029 8.674766 7.741887 5.824666 44 H 7.098054 2.102355 2.148974 11.892197 4.950476 45 H 4.104275 8.276930 9.910904 5.632043 7.117925 46 H 2.445617 5.775860 7.936377 5.652446 4.823296 47 H 5.841741 9.677767 11.461609 3.490392 8.904973 48 H 4.841548 7.667707 9.824643 3.492912 7.224336 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822154 4.485576 17 C 3.566685 3.637832 1.396221 3.624634 4.913290 18 C 3.671561 4.440606 5.902380 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840669 5.823003 20 C 4.740655 4.802544 2.440861 4.679555 6.165781 21 C 4.893966 2.531337 3.604576 6.108638 5.428060 22 C 3.911239 4.570748 6.186450 4.755020 2.436641 23 C 5.068375 5.084474 2.796288 5.178006 6.524046 24 C 4.936318 5.562473 7.038329 5.324953 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165911 6.696825 8.332079 6.600546 4.727164 27 C 5.215394 5.817153 7.052308 5.366803 4.118166 28 C 7.356752 7.825354 9.435243 7.674168 5.974060 29 C 6.577244 7.084400 8.321735 6.637888 5.503196 30 C 7.538503 7.999540 9.435845 7.695212 6.303438 31 C 8.912711 9.321897 10.734782 9.000646 7.713839 32 H 1.094529 2.815319 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145809 2.576946 34 H 2.761202 1.090013 2.831088 4.230368 3.117162 35 H 2.163891 4.179222 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695548 1.093017 3.440418 37 H 2.163320 4.699201 4.010183 1.093050 2.718607 38 H 3.219252 2.407961 2.730382 3.777447 3.744240 39 H 3.755428 3.871274 2.129541 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618064 6.463661 41 H 5.624587 5.710980 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912446 6.384243 5.611309 43 H 4.945783 5.447450 7.187886 5.796361 3.496764 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352762 6.870016 8.599362 6.909057 4.857619 46 H 4.561173 5.220420 6.206676 4.604023 3.709173 47 H 8.296812 8.726573 10.419219 8.650217 6.871336 48 H 7.040636 7.519253 8.571929 6.966120 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811437 0.000000 19 C 1.384532 2.782557 7.995422 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733854 4.287349 6.818514 4.491431 4.968097 22 C 6.653074 7.288293 1.372841 8.005440 8.554125 23 C 2.367677 2.385499 8.642314 1.386613 1.385708 24 C 7.910807 7.791055 1.469612 9.261207 9.159364 25 C 4.869840 4.320265 7.246755 5.536081 5.045464 26 C 9.122220 9.148246 2.509674 10.487173 10.513431 27 C 8.110623 7.571597 2.480084 9.410834 8.942271 28 C 10.317352 10.141872 3.778319 11.674591 11.519793 29 C 9.431064 8.739433 3.759510 10.714037 10.099478 30 C 10.461335 9.964238 4.270470 11.783211 11.337529 31 C 11.806481 11.181516 5.699102 13.113752 12.544870 32 H 2.737053 3.849669 4.306280 3.965765 4.815728 33 H 4.135068 4.487948 3.618174 5.466190 5.743634 34 H 2.891706 4.126896 4.774066 4.169121 5.121121 35 H 4.555614 3.838200 4.085087 5.574621 4.989634 36 H 3.359775 2.996226 5.340808 4.140545 3.838752 37 H 4.536609 4.625539 4.294874 5.497351 5.570174 38 H 4.016866 2.900671 4.922068 5.071809 4.220003 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662465 4.779969 7.091243 4.347845 5.340104 43 H 7.571432 8.327548 2.219110 8.913141 9.580151 44 H 5.756531 4.869192 7.952459 6.317573 5.499401 45 H 9.245060 9.539801 2.743334 10.612914 10.879477 46 H 7.347820 6.611909 2.666417 8.602703 7.970671 47 H 11.248751 11.171935 4.654449 12.614974 12.548761 48 H 9.771294 8.822278 4.627365 10.999146 10.148653 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035120 8.843289 0.000000 24 C 7.812691 2.537656 9.795535 0.000000 25 C 2.088218 7.656725 5.589202 7.940966 0.000000 26 C 8.862161 3.026627 11.096593 1.402549 9.064218 27 C 7.970113 3.773515 9.753581 1.402124 7.743707 28 C 9.899357 4.409308 12.200117 2.423994 9.888182 29 C 9.106517 4.955317 10.987183 2.424555 8.688467 30 C 10.014626 5.216014 12.155825 2.801069 9.721246 31 C 11.241076 6.621020 13.425771 4.229720 10.797790 32 H 4.930326 4.212156 4.836408 5.685532 6.023366 33 H 3.204255 3.815505 6.126467 4.642647 3.869750 34 H 2.645209 4.589951 5.111003 6.037898 4.133856 35 H 6.389549 4.861597 5.729222 4.885458 6.511153 36 H 6.128669 5.779455 4.317204 6.388272 6.558664 37 H 6.990754 4.636516 5.931932 5.352034 7.578438 38 H 3.677787 5.656152 5.121139 5.612091 3.142320 39 H 4.678450 7.270169 3.372959 7.412481 4.269621 40 H 4.999998 8.506775 2.161903 9.977054 6.282067 41 H 5.756071 9.426846 2.144175 9.832054 5.514593 42 H 1.081217 6.932733 5.129941 8.201080 3.147972 43 H 7.601879 1.080651 9.814572 2.947164 8.461416 44 H 3.133818 8.477084 6.176579 8.506051 1.081399 45 H 9.018640 2.730281 11.340677 2.164135 9.447533 46 H 7.359600 4.036570 8.847524 2.145799 7.026427 47 H 10.755785 5.070230 13.190922 3.407444 10.804917 48 H 9.429994 5.897183 11.140153 3.408207 8.785041 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805277 6.136972 8.072388 7.515534 8.387995 33 H 5.723003 4.950905 6.823967 6.188580 7.029278 34 H 7.064730 6.497719 8.284422 7.805173 8.616506 35 H 6.221835 4.672702 7.160927 5.858554 7.009849 36 H 7.681634 6.353297 8.739091 7.592319 8.704881 37 H 6.510040 5.542170 7.606021 6.792206 7.733748 38 H 6.935856 5.266413 7.790165 6.342359 7.536028 39 H 8.799239 7.013702 9.684905 8.089052 9.373505 40 H 11.144194 10.235102 12.380563 11.565729 12.578976 41 H 11.211407 9.484426 12.144837 10.563656 11.854742 42 H 9.182176 8.519676 10.299919 9.712142 10.545922 43 H 2.919666 4.319342 4.254878 5.319395 5.297113 44 H 9.628481 8.158753 10.340791 8.982088 10.048022 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346508 3.260659 0.000000 34 H 9.978115 2.602797 1.779958 0.000000 35 H 8.251254 3.058822 4.252115 4.736961 0.000000 36 H 9.983298 2.498966 4.712832 4.525491 1.776459 37 H 9.042175 2.476299 4.854052 4.871673 1.774445 38 H 8.703349 4.031756 2.589337 3.459933 3.477964 39 H 10.522044 4.307729 4.524262 4.585402 3.528867 40 H 13.936264 4.492659 6.144198 4.648945 6.446977 41 H 12.999039 5.794670 6.597302 6.122060 5.549830 42 H 11.818736 4.889799 3.589299 2.545015 6.822232 43 H 6.631449 5.145562 4.654408 5.370176 5.918740 44 H 11.027655 6.955229 4.763435 5.186011 7.107043 45 H 4.580330 6.837408 5.915444 7.075690 6.690352 46 H 4.597039 5.568323 4.474230 5.998547 3.809776 47 H 2.673509 8.950707 7.707147 9.120100 8.182299 48 H 2.674384 8.044797 6.687022 8.335532 6.072968 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812850 0.000000 39 H 3.147054 4.691984 2.415592 0.000000 40 H 4.946929 6.145434 6.049635 4.949997 0.000000 41 H 4.506560 6.274901 4.770414 2.500501 4.298466 42 H 6.392527 7.163951 4.507656 5.346124 4.635680 43 H 6.816068 5.598814 6.649563 8.330704 9.346440 44 H 7.242013 8.324912 3.666387 4.653251 7.098187 45 H 7.995414 6.727303 7.455634 9.302931 11.180922 46 H 5.518203 4.924252 4.365636 5.997810 9.479385 47 H 9.726718 8.522550 8.817013 10.741568 13.283004 48 H 7.835634 7.201679 6.436567 8.065903 11.908708 41 42 43 44 45 41 H 0.000000 42 H 6.217539 0.000000 43 H 10.472030 7.596053 0.000000 44 H 5.778473 4.165007 9.283901 0.000000 45 H 11.649236 9.215963 2.257419 10.094378 0.000000 46 H 8.466161 7.973030 4.789489 7.416452 4.295727 47 H 13.195584 11.109064 4.704663 11.264570 2.453957 48 H 10.508253 10.124903 6.341297 8.959915 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479450486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3385 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000002538 -0.000001640 2 9 0.000000305 -0.000001871 -0.000000365 3 9 -0.000000379 0.000001093 0.000000271 4 8 -0.000000332 0.000001271 0.000000576 5 7 0.000000335 -0.000000790 0.000002395 6 7 0.000000155 -0.000000242 -0.000001011 7 7 -0.000000534 0.000000297 0.000003215 8 7 -0.000000044 -0.000000819 0.000004149 9 7 -0.000000235 0.000001968 -0.000000666 10 6 -0.000000106 0.000000033 0.000000203 11 6 0.000000153 -0.000000283 -0.000001375 12 6 0.000000155 -0.000001124 0.000001086 13 6 -0.000000074 0.000000345 0.000000127 14 6 -0.000000111 0.000000928 -0.000002173 15 6 0.000000182 -0.000000846 -0.000001478 16 6 0.000000533 -0.000000560 0.000000098 17 6 -0.000000289 0.000001600 0.000000508 18 6 0.000000579 -0.000000870 -0.000001321 19 6 -0.000000196 -0.000000458 -0.000000033 20 6 -0.000000191 0.000001924 0.000000441 21 6 0.000000146 -0.000001537 0.000003239 22 6 0.000000470 -0.000002196 -0.000001927 23 6 -0.000000149 0.000000869 0.000000299 24 6 0.000000067 -0.000000396 -0.000001231 25 6 0.000000019 0.000000299 0.000004265 26 6 -0.000000045 -0.000001016 -0.000001646 27 6 -0.000000132 0.000000842 -0.000000456 28 6 0.000000058 -0.000000453 -0.000001358 29 6 -0.000000285 0.000001519 -0.000000621 30 6 -0.000000004 0.000000871 -0.000000953 31 6 -0.000000472 0.000001405 -0.000000599 32 1 0.000000274 -0.000001134 -0.000001581 33 1 0.000000182 -0.000001159 0.000001152 34 1 0.000000346 -0.000002007 0.000000883 35 1 -0.000000239 0.000001628 -0.000001957 36 1 -0.000000169 0.000001226 -0.000002220 37 1 0.000000052 0.000000541 -0.000003282 38 1 -0.000000259 0.000001151 0.000001526 39 1 -0.000000539 0.000002340 0.000000696 40 1 0.000000236 -0.000001193 -0.000000139 41 1 -0.000000565 0.000002842 0.000000796 42 1 0.000000296 -0.000002454 0.000003091 43 1 0.000000622 -0.000003038 -0.000001817 44 1 -0.000000422 0.000000994 0.000005033 45 1 0.000000488 -0.000002038 -0.000001760 46 1 -0.000000219 0.000001493 -0.000000643 47 1 0.000000268 -0.000001001 -0.000001465 48 1 -0.000000462 0.000002548 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005033 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000064 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 4.27D-11 DEPred=-5.88D-12 R=-7.27D+00 Trust test=-7.27D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.25557637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27269 0.72731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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-0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.888034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706924 2.571208 2 9 0 -3.564563 -1.105294 1.741180 3 9 0 -7.000142 -1.093520 -1.430064 4 8 0 -0.861769 0.275466 -1.258442 5 7 0 -2.122290 2.034148 0.721341 6 7 0 1.547169 -1.025373 0.236493 7 7 0 -1.818816 2.733216 -0.392208 8 7 0 -3.501135 3.733181 0.724223 9 7 0 8.640326 0.951457 -1.672315 10 6 0 -1.551565 -0.214009 -0.138223 11 6 0 -0.886399 -1.566811 0.263286 12 6 0 -1.423448 0.801868 1.019776 13 6 0 -3.028293 -0.454904 -0.473742 14 6 0 -0.802946 -2.518204 -0.931484 15 6 0 0.476645 -1.387768 0.874403 16 6 0 -3.962204 -0.885166 0.468916 17 6 0 -3.505775 -0.253430 -1.770219 18 6 0 2.647597 -0.971239 1.061111 19 6 0 -5.297949 -1.106791 0.179784 20 6 0 -4.837871 -0.462842 -2.111779 21 6 0 -3.127336 2.640816 1.370070 22 6 0 2.399824 -1.308868 2.368516 23 6 0 -5.713310 -0.886414 -1.124672 24 6 0 3.942188 -0.567592 0.494663 25 6 0 -2.675493 3.740226 -0.346843 26 6 0 5.121656 -0.596208 1.253071 27 6 0 4.007527 -0.140551 -0.839248 28 6 0 6.330164 -0.206315 0.701543 29 6 0 5.211326 0.250985 -1.402094 30 6 0 6.381961 0.221161 -0.632886 31 6 0 7.627013 0.623726 -1.206326 32 1 0 -1.531045 -2.011383 1.027997 33 1 0 -0.364657 1.030349 1.166949 34 1 0 -1.837355 0.404590 1.946588 35 1 0 -0.144509 -2.104984 -1.696916 36 1 0 -1.793001 -2.678385 -1.366019 37 1 0 -0.405647 -3.485401 -0.612983 38 1 0 -1.054402 1.230707 -1.320774 39 1 0 -2.797412 0.069827 -2.524669 40 1 0 -5.986400 -1.439265 0.947429 41 1 0 -5.196568 -0.303475 -3.122332 42 1 0 -3.541963 2.262189 2.294059 43 1 0 3.082641 -1.341139 3.205490 44 1 0 -2.695513 4.502731 -1.113399 45 1 0 5.102684 -0.932128 2.284591 46 1 0 3.095808 -0.119808 -1.425644 47 1 0 7.237131 -0.233059 1.295985 48 1 0 5.251756 0.581423 -2.434615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065168 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329192 8.708535 3.119294 4.802153 7 N 5.923258 4.725795 6.524353 2.776119 1.349364 8 N 7.145688 4.944600 6.338852 4.780482 2.188135 9 N 9.346870 12.839062 15.775451 9.535097 11.078615 10 C 3.854556 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093499 6.361548 2.389613 3.834599 12 C 3.662782 2.956699 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905932 14 C 3.915651 4.094628 6.378365 2.813352 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250713 9.964928 4.387511 5.647975 19 C 6.529321 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353275 4.133118 4.651442 21 C 5.946718 3.789753 6.065034 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128638 5.859902 23 C 7.488705 3.588611 1.338691 4.990521 4.983259 24 C 3.976586 7.628516 11.122759 5.182869 6.602903 25 C 7.064450 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714805 12.425157 6.547434 7.725041 27 C 4.970869 8.057661 11.064628 4.904981 6.688753 28 C 6.075239 9.989727 13.528782 7.469776 8.744372 29 C 6.288259 9.419973 12.285293 6.074843 7.840316 30 C 6.762081 10.311596 13.470136 7.270894 8.800178 31 C 8.186765 11.701653 14.729313 8.496083 10.037634 32 H 2.769123 2.337696 6.065934 3.302334 4.099991 33 H 3.271469 3.889745 7.435385 2.588337 2.072547 34 H 3.395949 2.303300 6.348266 3.352709 2.058610 35 H 4.378564 4.951430 6.934982 2.524532 5.185750 36 H 4.785599 3.907396 5.443365 3.099032 5.164637 37 H 3.825291 4.602798 7.062300 3.843017 5.932343 38 H 5.198623 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850989 3.412642 6.090064 4.873477 2.130943 43 H 2.446808 6.810664 11.100099 6.172396 6.682430 44 H 7.999600 6.352465 7.067399 4.610143 3.128699 45 H 4.432395 8.685993 12.661087 7.041738 7.965099 46 H 4.899609 7.440464 10.142797 3.980780 6.039670 47 H 6.775535 10.845994 14.521422 8.507401 9.647238 48 H 7.111892 9.899988 12.406593 6.233152 8.151504 6 7 8 9 10 6 N 0.000000 7 N 5.084497 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686767 12.684497 0.000000 10 C 3.225039 2.970196 4.486084 10.372386 0.000000 11 C 2.493216 4.448517 5.927835 10.042247 1.560042 12 C 3.574481 2.424895 3.605097 10.418699 1.545763 13 C 4.665268 3.410804 4.381638 11.814021 1.533405 14 C 3.019231 5.375893 7.007239 10.087753 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648321 12.914403 2.574927 17 C 5.491360 3.696593 4.702694 12.206110 2.546351 18 C 1.376179 5.981971 7.749321 6.861572 4.432241 19 C 6.845837 5.213175 5.191366 14.210636 3.864400 20 C 6.826387 4.720848 5.237975 13.559320 3.841439 21 C 6.047887 2.196903 1.322915 12.271427 3.592774 22 C 2.313636 6.461963 7.933932 7.770537 4.805823 23 C 7.388277 5.367057 5.445437 14.481179 4.329588 24 C 2.452006 6.698585 8.599559 5.392198 5.541380 25 C 6.393911 1.322884 1.352374 11.729530 4.116152 26 C 3.740932 7.871605 9.663117 4.830547 6.827419 27 C 2.827276 6.511886 8.592453 4.832112 5.603600 28 C 4.874851 8.731724 10.591250 3.508915 7.926343 29 C 4.211900 7.523578 9.620493 3.510231 6.895670 30 C 5.068025 8.580273 10.575992 2.591131 7.960835 31 C 6.462643 9.712694 11.714582 1.162478 9.278412 32 H 3.327777 4.960948 6.080588 10.932836 2.142672 33 H 2.957503 2.728608 4.163989 9.442318 2.158854 34 H 4.052681 3.300425 3.916868 11.098528 2.193349 35 H 2.786648 5.283346 7.156328 9.301385 2.825795 36 H 4.056751 5.498582 6.956653 11.050967 2.763861 37 H 3.253742 6.380986 7.967314 10.131017 3.498647 38 H 3.779305 1.924603 4.053503 9.705118 1.932045 39 H 5.262971 3.549462 4.946785 11.503287 2.706995 40 H 7.578351 6.047559 5.742870 15.050572 4.727331 41 H 7.568410 5.299460 5.827956 13.969146 4.711577 42 H 6.398509 3.226009 2.151713 12.878599 4.001155 43 H 3.357428 7.319022 8.674763 7.741889 5.824663 44 H 7.098063 2.102355 2.148974 11.892232 4.950476 45 H 4.104277 8.276905 9.910881 5.632043 7.117918 46 H 2.445614 5.775921 7.936441 5.652445 4.823318 47 H 5.841742 9.677756 11.461602 3.490392 8.904970 48 H 4.841546 7.667766 9.824711 3.492912 7.224354 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802543 2.440861 4.679554 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562483 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165912 6.696823 8.332078 6.600550 4.727165 27 C 5.215392 5.817183 7.052317 5.366786 4.118165 28 C 7.356752 7.825357 9.435243 7.674169 5.974061 29 C 6.577243 7.084430 8.321744 6.637872 5.503195 30 C 7.538503 7.999558 9.435850 7.695204 6.303438 31 C 8.912710 9.321916 10.734788 9.000638 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463663 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611312 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979393 45 H 6.352765 6.870000 8.599357 6.909071 4.857621 46 H 4.561171 5.220464 6.206691 4.603996 3.709172 47 H 8.296813 8.726569 10.419217 8.650223 6.871336 48 H 7.040634 7.519293 8.571943 6.966097 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811437 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733849 4.287340 6.818523 4.491425 4.968087 22 C 6.653075 7.288291 1.372841 8.005442 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791056 1.469612 9.261211 9.159364 25 C 4.869839 4.320261 7.246760 5.536080 5.045459 26 C 9.122220 9.148243 2.509674 10.487174 10.513429 27 C 8.110632 7.571603 2.480084 9.410841 8.942275 28 C 10.317354 10.141870 3.778319 11.674592 11.519791 29 C 9.431074 8.739439 3.759510 10.714044 10.099483 30 C 10.461341 9.964241 4.270470 11.783216 11.337531 31 C 11.806487 11.181519 5.699102 13.113758 12.544872 32 H 2.737055 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891707 4.126896 4.774073 4.169122 5.121121 35 H 4.555610 3.838195 4.085089 5.574616 4.989628 36 H 3.359772 2.996228 5.340807 4.140541 3.838753 37 H 4.536609 4.625541 4.294869 5.497352 5.570176 38 H 4.016866 2.900671 4.922067 5.071810 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662457 4.779959 7.091254 4.347836 5.340092 43 H 7.571432 8.327546 2.219110 8.913142 9.580150 44 H 5.756532 4.869189 7.952463 6.317573 5.499398 45 H 9.245057 9.539796 2.743335 10.612912 10.879473 46 H 7.347833 6.611920 2.666417 8.602714 7.970678 47 H 11.248750 11.171932 4.654449 12.614973 12.548758 48 H 9.771306 8.822287 4.627364 10.999156 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812707 2.537656 9.795537 0.000000 25 C 2.088218 7.656721 5.589199 7.940978 0.000000 26 C 8.862161 3.026627 11.096592 1.402549 9.064211 27 C 7.970155 3.773515 9.753587 1.402124 7.743750 28 C 9.899363 4.409307 12.200117 2.423994 9.888183 29 C 9.106562 4.955318 10.987188 2.424555 8.688513 30 C 10.014654 5.216015 12.155828 2.801069 9.721271 31 C 11.241108 6.621021 13.425774 4.229721 10.797820 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204256 3.815502 6.126466 4.642661 3.869750 34 H 2.645209 4.589951 5.111003 6.037909 4.133856 35 H 6.389545 4.861602 5.729216 4.885457 6.511149 36 H 6.128665 5.779456 4.317202 6.388269 6.558665 37 H 6.990752 4.636518 5.931934 5.352024 7.578437 38 H 3.677785 5.656145 5.121140 5.612095 3.142318 39 H 4.678442 7.270166 3.372959 7.412481 4.269616 40 H 4.999993 8.506777 2.161903 9.977058 6.282067 41 H 5.756061 9.426844 2.144175 9.832053 5.514587 42 H 1.081217 6.932736 5.129929 8.201098 3.147972 43 H 7.601878 1.080651 9.814572 2.947164 8.461410 44 H 3.133818 8.477079 6.176578 8.506063 1.081399 45 H 9.018621 2.730280 11.340674 2.164135 9.447507 46 H 7.359659 4.036571 8.847532 2.145799 7.026492 47 H 10.755781 5.070229 13.190920 3.407444 10.804906 48 H 9.430054 5.897184 11.140160 3.408207 8.785107 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136970 8.072388 7.515531 8.387994 33 H 5.723001 4.950942 6.823970 6.188616 7.029299 34 H 7.064729 6.497746 8.284425 7.805201 8.616524 35 H 6.221842 4.672686 7.160932 5.858539 7.009844 36 H 7.681639 6.353284 8.739094 7.592305 8.704875 37 H 6.510044 5.542140 7.606020 6.792176 7.733732 38 H 6.935848 5.266436 7.790161 6.342382 7.536038 39 H 8.799236 7.013708 9.684902 8.089058 9.373506 40 H 11.144195 10.235109 12.380565 11.565737 12.578981 41 H 11.211404 9.484428 12.144835 10.563659 11.854742 42 H 9.182178 8.519718 10.299928 9.712186 10.545951 43 H 2.919665 4.319344 4.254878 5.319398 5.297114 44 H 9.628473 8.158797 10.340791 8.982136 10.048047 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346530 3.260659 0.000000 34 H 9.978134 2.602798 1.779958 0.000000 35 H 8.251248 3.058822 4.252117 4.736962 0.000000 36 H 9.983291 2.498965 4.712834 4.525491 1.776459 37 H 9.042157 2.476301 4.854053 4.871675 1.774444 38 H 8.703361 4.031756 2.589335 3.459932 3.477963 39 H 10.522047 4.307731 4.524261 4.585402 3.528863 40 H 13.936270 4.492661 6.144199 4.648946 6.446971 41 H 12.999039 5.794673 6.597301 6.122060 5.549824 42 H 11.818769 4.889798 3.589302 2.545015 6.822228 43 H 6.631451 5.145562 4.654403 5.370173 5.918745 44 H 11.027686 6.955231 4.763435 5.186011 7.107039 45 H 4.580330 6.837411 5.915426 7.075677 6.690369 46 H 4.597039 5.568319 4.474284 5.998586 3.809746 47 H 2.673509 8.950708 7.707142 9.120097 8.182308 48 H 2.674384 8.044794 6.687069 8.335568 6.072944 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415593 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346116 4.635671 43 H 6.816070 5.598817 6.649555 8.330700 9.346442 44 H 7.242014 8.324911 3.666386 4.653246 7.098187 45 H 7.995427 6.727322 7.455617 9.302925 11.180921 46 H 5.518181 4.924207 4.365676 5.997820 9.479396 47 H 9.726725 8.522555 8.817004 10.741563 13.283004 48 H 7.835614 7.201639 6.436602 8.065912 11.908717 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472028 7.596056 0.000000 44 H 5.778468 4.165007 9.283893 0.000000 45 H 11.649232 9.215947 2.257415 10.094350 0.000000 46 H 8.466166 7.973087 4.789492 7.416518 4.295727 47 H 13.195581 11.109064 4.704661 11.264557 2.453956 48 H 10.508257 10.124961 6.341300 8.959986 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477192635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000555 -0.000002504 -0.000001757 2 9 0.000000363 -0.000001853 -0.000000367 3 9 -0.000000240 0.000001115 0.000000317 4 8 -0.000000249 0.000001203 0.000000514 5 7 0.000000111 -0.000000828 0.000002431 6 7 0.000000023 -0.000000203 -0.000001221 7 7 -0.000000199 0.000000295 0.000003132 8 7 0.000000006 -0.000000817 0.000004368 9 7 -0.000000254 0.000001980 -0.000000639 10 6 -0.000000007 0.000000061 0.000000160 11 6 0.000000136 -0.000000316 -0.000001273 12 6 0.000000149 -0.000001075 0.000001150 13 6 -0.000000074 0.000000330 0.000000218 14 6 -0.000000080 0.000000870 -0.000002225 15 6 0.000000185 -0.000000862 -0.000001361 16 6 0.000000183 -0.000000631 0.000000020 17 6 -0.000000327 0.000001584 0.000000468 18 6 0.000000303 -0.000000950 -0.000001296 19 6 0.000000058 -0.000000403 0.000000009 20 6 -0.000000336 0.000001879 0.000000515 21 6 0.000000155 -0.000001467 0.000003248 22 6 0.000000470 -0.000002266 -0.000001648 23 6 -0.000000209 0.000000864 0.000000267 24 6 0.000000101 -0.000000354 -0.000001232 25 6 -0.000000226 0.000000192 0.000004271 26 6 0.000000332 -0.000001048 -0.000001446 27 6 -0.000000096 0.000000986 -0.000000859 28 6 0.000000176 -0.000000392 -0.000001536 29 6 -0.000000068 0.000001560 -0.000000520 30 6 0.000000002 0.000000887 -0.000000951 31 6 -0.000000699 0.000001308 -0.000000519 32 1 0.000000259 -0.000001082 -0.000001605 33 1 0.000000171 -0.000001178 0.000001159 34 1 0.000000347 -0.000001997 0.000000830 35 1 -0.000000237 0.000001637 -0.000001952 36 1 -0.000000156 0.000001248 -0.000002207 37 1 0.000000020 0.000000563 -0.000003257 38 1 -0.000000293 0.000001217 0.000001489 39 1 -0.000000480 0.000002341 0.000000682 40 1 0.000000227 -0.000001176 -0.000000196 41 1 -0.000000571 0.000002840 0.000000764 42 1 0.000000335 -0.000002414 0.000002997 43 1 0.000000659 -0.000003045 -0.000001807 44 1 -0.000000381 0.000000963 0.000005010 45 1 0.000000449 -0.000002088 -0.000001771 46 1 -0.000000284 0.000001504 -0.000000601 47 1 0.000000201 -0.000001039 -0.000001496 48 1 -0.000000511 0.000002563 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005010 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000039 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= -7.73D-12 DEPred=-1.89D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.60989857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66317 0.33683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 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0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 -0.00000 0.00000 -0.00000 1.92344 A31 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 -0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 0.00000 -0.00000 0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 0.00000 2.11089 A50 2.12350 0.00000 -0.00000 0.00000 -0.00000 2.12350 A51 2.06701 0.00000 -0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21181 0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08527 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 -0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 -0.00000 0.00000 2.10082 A75 2.09120 0.00000 -0.00000 0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 -0.00000 0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12413 -0.00000 -0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D4 3.13353 0.00000 -0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 -0.00000 0.00000 -0.00000 -2.80512 D6 -0.72511 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-3.06273 D43 1.13601 0.00000 -0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 -0.00000 0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 0.00000 -0.98096 D53 2.16580 -0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 -0.00000 0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 0.00000 -3.11751 D61 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0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04978 0.00000 0.00001 0.00000 0.00001 -3.04977 D90 0.09236 0.00000 0.00001 0.00000 0.00001 0.09237 D91 0.09606 0.00000 0.00001 0.00000 0.00001 0.09607 D92 -3.04499 0.00000 0.00001 0.00000 0.00001 -3.04498 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 -0.00000 0.00000 0.00422 D104 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D105 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D108 3.14018 0.00000 -0.00000 0.00000 -0.00000 3.14018 D109 -0.00219 0.00000 -0.00000 0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13243 0.00000 -0.00000 -0.00000 -0.00000 3.13243 D112 -0.00578 -0.00000 -0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.704766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706928 2.571207 2 9 0 -3.564562 -1.105290 1.741183 3 9 0 -7.000144 -1.093520 -1.430059 4 8 0 -0.861770 0.275461 -1.258445 5 7 0 -2.122286 2.034149 0.721336 6 7 0 1.547168 -1.025374 0.236493 7 7 0 -1.818814 2.733214 -0.392215 8 7 0 -3.501129 3.733184 0.724217 9 7 0 8.640323 0.951466 -1.672310 10 6 0 -1.551564 -0.214010 -0.138225 11 6 0 -0.886400 -1.566813 0.263286 12 6 0 -1.423446 0.801869 1.019773 13 6 0 -3.028293 -0.454905 -0.473742 14 6 0 -0.802948 -2.518207 -0.931483 15 6 0 0.476644 -1.387770 0.874403 16 6 0 -3.962203 -0.885164 0.468918 17 6 0 -3.505777 -0.253433 -1.770219 18 6 0 2.647597 -0.971241 1.061111 19 6 0 -5.297949 -1.106789 0.179788 20 6 0 -4.837873 -0.462845 -2.111777 21 6 0 -3.127331 2.640819 1.370065 22 6 0 2.399824 -1.308872 2.368515 23 6 0 -5.713311 -0.886415 -1.124668 24 6 0 3.942187 -0.567592 0.494664 25 6 0 -2.675489 3.740225 -0.346851 26 6 0 5.121657 -0.596220 1.253068 27 6 0 4.007524 -0.140538 -0.839242 28 6 0 6.330165 -0.206324 0.701542 29 6 0 5.211322 0.251001 -1.402088 30 6 0 6.381959 0.221166 -0.632883 31 6 0 7.627011 0.623733 -1.206322 32 1 0 -1.531046 -2.011383 1.027997 33 1 0 -0.364654 1.030348 1.166944 34 1 0 -1.837352 0.404592 1.946585 35 1 0 -0.144509 -2.104989 -1.696915 36 1 0 -1.793002 -2.678388 -1.366018 37 1 0 -0.405649 -3.485404 -0.612980 38 1 0 -1.054402 1.230703 -1.320778 39 1 0 -2.797413 0.069821 -2.524670 40 1 0 -5.986400 -1.439260 0.947434 41 1 0 -5.196570 -0.303480 -3.122330 42 1 0 -3.541957 2.262195 2.294057 43 1 0 3.082641 -1.341144 3.205490 44 1 0 -2.695509 4.502728 -1.113409 45 1 0 5.102687 -0.932151 2.284585 46 1 0 3.095803 -0.119785 -1.425637 47 1 0 7.237133 -0.233077 1.295981 48 1 0 5.251750 0.581449 -2.434605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602969 4.267239 6.291518 0.000000 5 N 5.065172 3.602266 6.180963 2.932817 0.000000 6 N 2.560107 5.329190 8.708535 3.119294 4.802150 7 N 5.923262 4.725794 6.524354 2.776119 1.349364 8 N 7.145692 4.944600 6.338854 4.780482 2.188135 9 N 9.346869 12.839057 15.775451 9.535095 11.078606 10 C 3.854558 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662785 2.956698 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905933 14 C 3.915649 4.094629 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017736 4.299697 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249389 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250710 9.964928 4.387512 5.647973 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394563 4.108449 2.353276 4.133118 4.651442 21 C 5.946721 3.789753 6.065036 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128640 5.859904 23 C 7.488705 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628513 11.122759 5.182869 6.602899 25 C 7.064454 5.350640 6.575794 4.015616 2.087523 26 C 4.701109 8.714804 12.425157 6.547436 7.725043 27 C 4.970868 8.057656 11.064628 4.904978 6.688740 28 C 6.075238 9.989725 13.528783 7.469778 8.744372 29 C 6.288259 9.419969 12.285293 6.074839 7.840303 30 C 6.762081 10.311593 13.470136 7.270892 8.800171 31 C 8.186764 11.701649 14.729313 8.496081 10.037626 32 H 2.769122 2.337696 6.065933 3.302333 4.099991 33 H 3.271473 3.889744 7.435386 2.588337 2.072547 34 H 3.395951 2.303299 6.348266 3.352709 2.058610 35 H 4.378563 4.951431 6.934984 2.524532 5.185750 36 H 4.785597 3.907398 5.443366 3.099031 5.164637 37 H 3.825288 4.602798 7.062300 3.843017 5.932343 38 H 5.198626 4.597104 6.384810 0.976462 2.440519 39 H 6.457123 4.490757 4.496051 2.322139 3.853691 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448807 42 H 5.850991 3.412643 6.090067 4.873478 2.130943 43 H 2.446808 6.810663 11.100098 6.172398 6.682431 44 H 7.999604 6.352465 7.067400 4.610143 3.128699 45 H 4.432394 8.685992 12.661087 7.041742 7.965106 46 H 4.899609 7.440458 10.142796 3.980773 6.039650 47 H 6.775534 10.845993 14.521422 8.507404 9.647241 48 H 7.111891 9.899982 12.406593 6.233146 8.151486 6 7 8 9 10 6 N 0.000000 7 N 5.084495 0.000000 8 N 6.954642 2.253119 0.000000 9 N 7.606857 10.686759 12.684485 0.000000 10 C 3.225038 2.970196 4.486084 10.372383 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574478 2.424895 3.605098 10.418692 1.545763 13 C 4.665267 3.410804 4.381639 11.814019 1.533405 14 C 3.019233 5.375892 7.007240 10.087756 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292822 4.648322 12.914401 2.574927 17 C 5.491361 3.696593 4.702695 12.206110 2.546351 18 C 1.376179 5.981970 7.749319 6.861572 4.432241 19 C 6.845837 5.213175 5.191368 14.210634 3.864400 20 C 6.826387 4.720848 5.237977 13.559321 3.841439 21 C 6.047884 2.196903 1.322916 12.271416 3.592775 22 C 2.313636 6.461965 7.933933 7.770536 4.805824 23 C 7.388277 5.367057 5.445439 14.481179 4.329588 24 C 2.452006 6.698582 8.599554 5.392198 5.541379 25 C 6.393908 1.322884 1.352374 11.729520 4.116152 26 C 3.740931 7.871608 9.663119 4.830547 6.827420 27 C 2.827276 6.511873 8.592438 4.832112 5.603596 28 C 4.874850 8.731725 10.591250 3.508915 7.926343 29 C 4.211900 7.523565 9.620477 3.510231 6.895666 30 C 5.068025 8.580267 10.575983 2.591131 7.960832 31 C 6.462643 9.712686 11.714570 1.162478 9.278409 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957498 2.728609 4.163989 9.442309 2.158854 34 H 4.052678 3.300425 3.916868 11.098520 2.193348 35 H 2.786649 5.283346 7.156328 9.301387 2.825795 36 H 4.056752 5.498581 6.956654 11.050970 2.763861 37 H 3.253744 6.380985 7.967314 10.131022 3.498647 38 H 3.779305 1.924602 4.053503 9.705114 1.932045 39 H 5.262971 3.549462 4.946787 11.503288 2.706995 40 H 7.578350 6.047559 5.742871 15.050570 4.727331 41 H 7.568410 5.299460 5.827958 13.969147 4.711577 42 H 6.398505 3.226009 2.151714 12.878588 4.001156 43 H 3.357428 7.319025 8.674765 7.741888 5.824664 44 H 7.098060 2.102355 2.148974 11.892221 4.950476 45 H 4.104276 8.276915 9.910890 5.632042 7.117921 46 H 2.445615 5.775900 7.936419 5.652445 4.823311 47 H 5.841742 9.677761 11.461606 3.490392 8.904971 48 H 4.841547 7.667746 9.824688 3.492912 7.224348 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485577 17 C 3.566685 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440610 5.902381 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840668 5.823003 20 C 4.740655 4.802543 2.440860 4.679554 6.165780 21 C 4.893966 2.531337 3.604572 6.108636 5.428061 22 C 3.911239 4.570747 6.186448 4.755021 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562480 7.038331 5.324951 3.581464 25 C 5.633628 3.474077 4.211851 6.558672 6.141966 26 C 6.165912 6.696824 8.332078 6.600548 4.727164 27 C 5.215393 5.817173 7.052315 5.366792 4.118165 28 C 7.356752 7.825356 9.435243 7.674169 5.974060 29 C 6.577243 7.084420 8.321742 6.637878 5.503195 30 C 7.538503 7.999552 9.435849 7.695207 6.303438 31 C 8.912710 9.321909 10.734786 9.000640 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117165 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744239 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618063 6.463662 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083042 2.871313 3.912441 6.384240 5.611312 43 H 4.945783 5.447447 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273817 6.979393 45 H 6.352763 6.870006 8.599359 6.909066 4.857620 46 H 4.561172 5.220449 6.206687 4.604006 3.709173 47 H 8.296812 8.726570 10.419218 8.650220 6.871336 48 H 7.040635 7.519279 8.571939 6.966105 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636834 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287342 6.818521 4.491426 4.968089 22 C 6.653074 7.288292 1.372840 8.005441 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791057 1.469612 9.261210 9.159365 25 C 4.869839 4.320262 7.246759 5.536081 5.045460 26 C 9.122220 9.148245 2.509674 10.487173 10.513430 27 C 8.110629 7.571602 2.480084 9.410839 8.942274 28 C 10.317353 10.141872 3.778319 11.674592 11.519793 29 C 9.431071 8.739438 3.759510 10.714042 10.099483 30 C 10.461339 9.964241 4.270470 11.783215 11.337531 31 C 11.806485 11.181519 5.699102 13.113756 12.544872 32 H 2.737054 3.849670 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618179 5.466190 5.743633 34 H 2.891706 4.126896 4.774070 4.169122 5.121121 35 H 4.555611 3.838196 4.085089 5.574618 4.989630 36 H 3.359774 2.996228 5.340808 4.140543 3.838753 37 H 4.536610 4.625540 4.294870 5.497353 5.570175 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779961 7.091251 4.347838 5.340095 43 H 7.571431 8.327547 2.219110 8.913141 9.580150 44 H 5.756531 4.869189 7.952462 6.317573 5.499398 45 H 9.245058 9.539798 2.743334 10.612912 10.879475 46 H 7.347829 6.611917 2.666417 8.602711 7.970677 47 H 11.248750 11.171934 4.654449 12.614973 12.548760 48 H 9.771302 8.822286 4.627364 10.999153 10.148658 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035113 8.843289 0.000000 24 C 7.812702 2.537656 9.795536 0.000000 25 C 2.088218 7.656723 5.589200 7.940975 0.000000 26 C 8.862162 3.026627 11.096593 1.402549 9.064215 27 C 7.970141 3.773515 9.753586 1.402124 7.743735 28 C 9.899362 4.409307 12.200117 2.423994 9.888184 29 C 9.106547 4.955318 10.987187 2.424555 8.688498 30 C 10.014645 5.216014 12.155827 2.801069 9.721263 31 C 11.241098 6.621020 13.425773 4.229720 10.797811 32 H 4.930326 4.212155 4.836410 5.685531 6.023367 33 H 3.204256 3.815503 6.126467 4.642656 3.869750 34 H 2.645209 4.589951 5.111003 6.037905 4.133856 35 H 6.389545 4.861601 5.729218 4.885458 6.511149 36 H 6.128666 5.779456 4.317203 6.388270 6.558665 37 H 6.990753 4.636517 5.931934 5.352026 7.578437 38 H 3.677785 5.656148 5.121140 5.612094 3.142318 39 H 4.678444 7.270168 3.372959 7.412482 4.269617 40 H 4.999994 8.506775 2.161903 9.977056 6.282067 41 H 5.756063 9.426845 2.144175 9.832054 5.514588 42 H 1.081217 6.932736 5.129932 8.201093 3.147972 43 H 7.601879 1.080651 9.814571 2.947164 8.461412 44 H 3.133818 8.477081 6.176578 8.506060 1.081399 45 H 9.018628 2.730280 11.340675 2.164135 9.447517 46 H 7.359639 4.036571 8.847530 2.145799 7.026470 47 H 10.755784 5.070229 13.190921 3.407444 10.804911 48 H 9.430033 5.897183 11.140158 3.408206 8.785085 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136970 8.072388 7.515532 8.387994 33 H 5.723002 4.950929 6.823969 6.188604 7.029292 34 H 7.064729 6.497736 8.284424 7.805191 8.616517 35 H 6.221840 4.672692 7.160931 5.858544 7.009846 36 H 7.681637 6.353289 8.739093 7.592310 8.704877 37 H 6.510041 5.542150 7.606019 6.792185 7.733736 38 H 6.935852 5.266429 7.790163 6.342375 7.536035 39 H 8.799238 7.013707 9.684905 8.089058 9.373507 40 H 11.144194 10.235107 12.380564 11.565734 12.578979 41 H 11.211406 9.484429 12.144836 10.563659 11.854743 42 H 9.182178 8.519704 10.299926 9.712171 10.545941 43 H 2.919666 4.319343 4.254877 5.319397 5.297114 44 H 9.628477 8.158783 10.340793 8.982121 10.048040 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346522 3.260660 0.000000 34 H 9.978126 2.602799 1.779958 0.000000 35 H 8.251250 3.058822 4.252116 4.736962 0.000000 36 H 9.983293 2.498965 4.712833 4.525492 1.776459 37 H 9.042161 2.476300 4.854053 4.871675 1.774444 38 H 8.703358 4.031756 2.589335 3.459932 3.477962 39 H 10.522047 4.307730 4.524261 4.585402 3.528863 40 H 13.936268 4.492659 6.144198 4.648945 6.446973 41 H 12.999040 5.794671 6.597301 6.122060 5.549825 42 H 11.818758 4.889799 3.589301 2.545015 6.822229 43 H 6.631449 5.145562 4.654405 5.370174 5.918744 44 H 11.027676 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837410 5.915433 7.075681 6.690364 46 H 4.597038 5.568320 4.474265 5.998572 3.809757 47 H 2.673509 8.950707 7.707144 9.120098 8.182306 48 H 2.674384 8.044795 6.687052 8.335555 6.072953 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147057 4.691984 2.415593 0.000000 40 H 4.946927 6.145435 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770415 2.500501 4.298466 42 H 6.392523 7.163950 4.507653 5.346118 4.635673 43 H 6.816069 5.598815 6.649558 8.330702 9.346440 44 H 7.242013 8.324910 3.666386 4.653247 7.098187 45 H 7.995422 6.727314 7.455624 9.302928 11.180920 46 H 5.518190 4.924222 4.365663 5.997818 9.479393 47 H 9.726722 8.522552 8.817008 10.741566 13.283003 48 H 7.835621 7.201651 6.436591 8.065911 11.908714 41 42 43 44 45 41 H 0.000000 42 H 6.217530 0.000000 43 H 10.472029 7.596055 0.000000 44 H 5.778469 4.165007 9.283897 0.000000 45 H 11.649234 9.215954 2.257416 10.094361 0.000000 46 H 8.466166 7.973067 4.789491 7.416496 4.295727 47 H 13.195583 11.109065 4.704662 11.264563 2.453957 48 H 10.508257 10.124941 6.341299 8.959962 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625717 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478394969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3372 2952. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000543 -0.000002528 -0.000001651 2 9 0.000000356 -0.000001869 -0.000000321 3 9 -0.000000228 0.000001115 0.000000318 4 8 -0.000000251 0.000001191 0.000000536 5 7 0.000000076 -0.000000768 0.000002434 6 7 0.000000120 -0.000000214 -0.000001177 7 7 -0.000000195 0.000000293 0.000003134 8 7 -0.000000016 -0.000000880 0.000004404 9 7 -0.000000336 0.000001952 -0.000000602 10 6 -0.000000045 0.000000053 0.000000156 11 6 0.000000088 -0.000000324 -0.000001293 12 6 0.000000161 -0.000001078 0.000001140 13 6 -0.000000089 0.000000321 0.000000200 14 6 -0.000000088 0.000000869 -0.000002227 15 6 0.000000250 -0.000000826 -0.000001423 16 6 0.000000165 -0.000000609 -0.000000082 17 6 -0.000000316 0.000001577 0.000000521 18 6 0.000000242 -0.000000933 -0.000001379 19 6 0.000000048 -0.000000403 -0.000000027 20 6 -0.000000348 0.000001873 0.000000540 21 6 0.000000129 -0.000001491 0.000003288 22 6 0.000000495 -0.000002244 -0.000001699 23 6 -0.000000169 0.000000861 0.000000311 24 6 0.000000092 -0.000000364 -0.000001196 25 6 -0.000000165 0.000000200 0.000004235 26 6 0.000000191 -0.000001054 -0.000001468 27 6 -0.000000180 0.000000927 -0.000000748 28 6 0.000000120 -0.000000493 -0.000001218 29 6 -0.000000356 0.000001543 -0.000000684 30 6 -0.000000074 0.000000855 -0.000000902 31 6 -0.000000193 0.000001469 -0.000000751 32 1 0.000000276 -0.000001094 -0.000001592 33 1 0.000000186 -0.000001178 0.000001164 34 1 0.000000349 -0.000001993 0.000000832 35 1 -0.000000233 0.000001639 -0.000001953 36 1 -0.000000149 0.000001250 -0.000002202 37 1 0.000000023 0.000000565 -0.000003257 38 1 -0.000000287 0.000001240 0.000001472 39 1 -0.000000480 0.000002353 0.000000678 40 1 0.000000238 -0.000001177 -0.000000203 41 1 -0.000000578 0.000002845 0.000000759 42 1 0.000000345 -0.000002402 0.000002959 43 1 0.000000640 -0.000003047 -0.000001802 44 1 -0.000000383 0.000000978 0.000005005 45 1 0.000000472 -0.000002047 -0.000001784 46 1 -0.000000243 0.000001488 -0.000000615 47 1 0.000000264 -0.000001002 -0.000001485 48 1 -0.000000469 0.000002559 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000020 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.82D-11 DEPred=-3.70D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.89495145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 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-0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 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0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000039 0.000004 NO Predicted change in Energy=-9.031121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706904 2.571208 2 9 0 -3.564566 -1.105311 1.741173 3 9 0 -7.000136 -1.093523 -1.430082 4 8 0 -0.861770 0.275485 -1.258430 5 7 0 -2.122304 2.034147 0.721360 6 7 0 1.547174 -1.025370 0.236490 7 7 0 -1.818828 2.733225 -0.392181 8 7 0 -3.501164 3.733168 0.724243 9 7 0 8.640340 0.951413 -1.672331 10 6 0 -1.551566 -0.214001 -0.138218 11 6 0 -0.886395 -1.566804 0.263283 12 6 0 -1.423457 0.801869 1.019789 13 6 0 -3.028292 -0.454899 -0.473743 14 6 0 -0.802939 -2.518188 -0.931495 15 6 0 0.476648 -1.387760 0.874400 16 6 0 -3.962204 -0.885173 0.468909 17 6 0 -3.505772 -0.253416 -1.770219 18 6 0 2.647601 -0.971231 1.061109 19 6 0 -5.297948 -1.106802 0.179772 20 6 0 -4.837866 -0.462831 -2.111784 21 6 0 -3.127362 2.640801 1.370085 22 6 0 2.399825 -1.308850 2.368516 23 6 0 -5.713305 -0.886415 -1.124683 24 6 0 3.942194 -0.567592 0.494660 25 6 0 -2.675513 3.740229 -0.346815 26 6 0 5.121653 -0.596164 1.253082 27 6 0 4.007543 -0.140605 -0.839267 28 6 0 6.330163 -0.206282 0.701551 29 6 0 5.211344 0.250920 -1.402117 30 6 0 6.381971 0.221138 -0.632895 31 6 0 7.627025 0.623692 -1.206339 32 1 0 -1.531039 -2.011384 1.027990 33 1 0 -0.364668 1.030354 1.166966 34 1 0 -1.837364 0.404583 1.946597 35 1 0 -0.144507 -2.104958 -1.696926 36 1 0 -1.792994 -2.678374 -1.366028 37 1 0 -0.405631 -3.485383 -0.613002 38 1 0 -1.054405 1.230726 -1.320754 39 1 0 -2.797408 0.069851 -2.524664 40 1 0 -5.986399 -1.439285 0.947413 41 1 0 -5.196560 -0.303455 -3.122337 42 1 0 -3.541993 2.262164 2.294069 43 1 0 3.082640 -1.341120 3.205491 44 1 0 -2.695533 4.502740 -1.113366 45 1 0 5.102674 -0.932037 2.284617 46 1 0 3.095830 -0.119894 -1.425675 47 1 0 7.237124 -0.232992 1.296005 48 1 0 5.251782 0.581315 -2.434651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602956 4.267239 6.291517 0.000000 5 N 5.065154 3.602268 6.180960 2.932816 0.000000 6 N 2.560107 5.329198 8.708537 3.119298 4.802168 7 N 5.923242 4.725797 6.524354 2.776119 1.349364 8 N 7.145675 4.944598 6.338839 4.780478 2.188135 9 N 9.346871 12.839075 15.775454 9.535108 11.078654 10 C 3.854548 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361549 2.389612 3.834599 12 C 3.662768 2.956700 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417233 2.905931 14 C 3.915658 4.094626 6.378362 2.813353 5.019602 15 C 1.747746 4.142763 7.829401 3.017733 4.299700 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744524 3.654434 18 C 2.535796 6.250719 9.964930 4.387511 5.647984 19 C 6.529321 2.332935 2.342915 4.864033 4.499287 20 C 7.394561 4.108449 2.353276 4.133118 4.651438 21 C 5.946706 3.789750 6.065022 4.199610 1.341273 22 C 1.711199 6.000746 10.140758 5.128631 5.859898 23 C 7.488705 3.588611 1.338692 4.990521 4.983257 24 C 3.976586 7.628524 11.122761 5.182873 6.602922 25 C 7.064436 5.350642 6.575788 4.015614 2.087523 26 C 4.701109 8.714808 12.425156 6.547428 7.725036 27 C 4.970869 8.057678 11.064634 4.905001 6.688807 28 C 6.075239 9.989732 13.528782 7.469774 8.744377 29 C 6.288260 9.419991 12.285298 6.074862 7.840373 30 C 6.762082 10.311608 13.470138 7.270903 8.800210 31 C 8.186766 11.701667 14.729316 8.496093 10.037671 32 H 2.769123 2.337698 6.065938 3.302334 4.099992 33 H 3.271453 3.889746 7.435385 2.588336 2.072547 34 H 3.395937 2.303303 6.348267 3.352709 2.058610 35 H 4.378573 4.951427 6.934973 2.524530 5.185747 36 H 4.785604 3.907389 5.443361 3.099038 5.164638 37 H 3.825303 4.602799 7.062302 3.843016 5.932344 38 H 5.198609 4.597106 6.384811 0.976462 2.440517 39 H 6.457118 4.490758 4.496051 2.322139 3.853686 40 H 6.932522 2.570383 2.607622 5.836780 5.200678 41 H 8.350053 5.192312 2.596309 4.753917 5.448801 42 H 5.850980 3.412637 6.090048 4.873473 2.130944 43 H 2.446807 6.810667 11.100100 6.172388 6.682423 44 H 7.999585 6.352467 7.067396 4.610142 3.128699 45 H 4.432395 8.685989 12.661085 7.041724 7.965070 46 H 4.899611 7.440487 10.142805 3.980815 6.039750 47 H 6.775534 10.845996 14.521420 8.507394 9.647229 48 H 7.111893 9.900010 12.406600 6.233180 8.151581 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686807 12.684551 0.000000 10 C 3.225045 2.970197 4.486080 10.372398 0.000000 11 C 2.493216 4.448518 5.927833 10.042246 1.560042 12 C 3.574495 2.424895 3.605098 10.418728 1.545763 13 C 4.665272 3.410805 4.381631 11.814030 1.533404 14 C 3.019226 5.375893 7.007235 10.087740 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516060 4.292825 4.648315 12.914413 2.574927 17 C 5.491362 3.696592 4.702682 12.206115 2.546351 18 C 1.376179 5.981977 7.749333 6.861572 4.432244 19 C 6.845841 5.213177 5.191358 14.210644 3.864400 20 C 6.826388 4.720847 5.237961 13.559323 3.841438 21 C 6.047903 2.196903 1.322916 12.271476 3.592771 22 C 2.313635 6.461955 7.933930 7.770538 4.805819 23 C 7.388279 5.367058 5.445425 14.481183 4.329588 24 C 2.452006 6.698601 8.599583 5.392199 5.541386 25 C 6.393924 1.322884 1.352374 11.729579 4.116152 26 C 3.740933 7.871595 9.663114 4.830547 6.827417 27 C 2.827274 6.511942 8.592518 4.832112 5.603620 28 C 4.874851 8.731725 10.591260 3.508915 7.926344 29 C 4.211898 7.523638 9.620564 3.510231 6.895690 30 C 5.068025 8.580305 10.576036 2.591131 7.960845 31 C 6.462643 9.712731 11.714631 1.162478 9.278424 32 H 3.327776 4.960950 6.080587 10.932833 2.142673 33 H 2.957521 2.728606 4.163990 9.442352 2.158854 34 H 4.052695 3.300425 3.916869 11.098556 2.193349 35 H 2.786646 5.283344 7.156321 9.301374 2.825793 36 H 4.056748 5.498586 6.956648 11.050956 2.763863 37 H 3.253729 6.380986 7.967311 10.130989 3.498647 38 H 3.779311 1.924603 4.053500 9.705138 1.932045 39 H 5.262972 3.549460 4.946773 11.503291 2.706995 40 H 7.578355 6.047561 5.742863 15.050581 4.727331 41 H 7.568410 5.299458 5.827940 13.969145 4.711576 42 H 6.398526 3.226009 2.151714 12.878650 4.001151 43 H 3.357428 7.319011 8.674760 7.741891 5.824659 44 H 7.098075 2.102356 2.148974 11.892282 4.950476 45 H 4.104280 8.276871 9.910849 5.632042 7.117908 46 H 2.445611 5.776008 7.936534 5.652445 4.823349 47 H 5.841743 9.677741 11.461595 3.490393 8.904966 48 H 4.841544 7.667850 9.824808 3.492912 7.224381 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822149 4.485579 17 C 3.566686 3.637830 1.396221 3.624632 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436256 4.400037 2.450183 4.840664 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893964 2.531337 3.604563 6.108631 5.428065 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178001 6.524048 24 C 4.936317 5.562499 7.038336 5.324944 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165913 6.696820 8.332076 6.600556 4.727166 27 C 5.215390 5.817226 7.052331 5.366763 4.118164 28 C 7.356753 7.825361 9.435243 7.674171 5.974061 29 C 6.577241 7.084473 8.321758 6.637849 5.503194 30 C 7.538502 7.999583 9.435857 7.695193 6.303438 31 C 8.912709 9.321944 10.734796 9.000625 7.713839 32 H 1.094529 2.815321 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576952 34 H 2.761206 1.090013 2.831089 4.230371 3.117170 35 H 2.163891 4.179222 3.540492 1.090952 2.740789 36 H 2.170751 4.235655 2.695547 1.093017 3.440418 37 H 2.163321 4.699203 4.010184 1.093050 2.718604 38 H 3.219251 2.407959 2.730384 3.777448 3.744235 39 H 3.755430 3.871271 2.129542 3.635112 4.939404 40 H 5.147265 5.084136 3.426236 5.618058 6.463665 41 H 5.624588 5.710977 3.426277 5.385976 7.023882 42 H 5.083039 2.871314 3.912429 6.384234 5.611317 43 H 4.945783 5.447440 7.187881 5.796367 3.496764 44 H 6.481319 4.457014 5.009794 7.273817 6.979393 45 H 6.352769 6.869979 8.599350 6.909089 4.857624 46 H 4.561167 5.220527 6.206712 4.603958 3.709170 47 H 8.296814 8.726563 10.419213 8.650230 6.871337 48 H 7.040630 7.519350 8.571961 6.966064 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811437 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733842 4.287329 6.818536 4.491416 4.968075 22 C 6.653075 7.288288 1.372840 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791057 1.469612 9.261216 9.159365 25 C 4.869838 4.320255 7.246768 5.536079 5.045453 26 C 9.122221 9.148240 2.509674 10.487174 10.513426 27 C 8.110646 7.571612 2.480084 9.410852 8.942281 28 C 10.317356 10.141868 3.778319 11.674594 11.519789 29 C 9.431088 8.739448 3.759510 10.714055 10.099489 30 C 10.461350 9.964244 4.270470 11.783223 11.337533 31 C 11.806497 11.181523 5.699102 13.113765 12.544874 32 H 2.737057 3.849675 4.306280 3.965772 4.815735 33 H 4.135068 4.487945 3.618192 5.466190 5.743631 34 H 2.891708 4.126896 4.774083 4.169124 5.121121 35 H 4.555604 3.838187 4.085091 5.574608 4.989619 36 H 3.359767 2.996231 5.340807 4.140536 3.838753 37 H 4.536610 4.625542 4.294862 5.497354 5.570177 38 H 4.016867 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662447 4.779946 7.091270 4.347822 5.340077 43 H 7.571433 8.327542 2.219110 8.913144 9.580147 44 H 5.756532 4.869185 7.952470 6.317573 5.499393 45 H 9.245053 9.539788 2.743336 10.612909 10.879468 46 H 7.347853 6.611935 2.666417 8.602729 7.970688 47 H 11.248749 11.171927 4.654449 12.614973 12.548754 48 H 9.771324 8.822301 4.627364 10.999170 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035100 8.843290 0.000000 24 C 7.812731 2.537657 9.795539 0.000000 25 C 2.088218 7.656715 5.589195 7.940998 0.000000 26 C 8.862160 3.026626 11.096591 1.402549 9.064203 27 C 7.970215 3.773517 9.753594 1.402124 7.743812 28 C 9.899374 4.409307 12.200117 2.423994 9.888186 29 C 9.106626 4.955320 10.987195 2.424555 8.688581 30 C 10.014694 5.216016 12.155831 2.801069 9.721309 31 C 11.241153 6.621022 13.425778 4.229721 10.797865 32 H 4.930324 4.212155 4.836415 5.685530 6.023368 33 H 3.204259 3.815497 6.126466 4.642681 3.869749 34 H 2.645209 4.589950 5.111004 6.037925 4.133857 35 H 6.389539 4.861608 5.729208 4.885455 6.511144 36 H 6.128660 5.779458 4.317199 6.388265 6.558666 37 H 6.990750 4.636521 5.931935 5.352009 7.578436 38 H 3.677782 5.656135 5.121141 5.612101 3.142317 39 H 4.678432 7.270162 3.372959 7.412481 4.269609 40 H 4.999985 8.506779 2.161903 9.977063 6.282066 41 H 5.756047 9.426842 2.144175 9.832052 5.514579 42 H 1.081217 6.932740 5.129914 8.201124 3.147973 43 H 7.601877 1.080651 9.814572 2.947165 8.461401 44 H 3.133819 8.477072 6.176575 8.506082 1.081399 45 H 9.018594 2.730279 11.340671 2.164135 9.447471 46 H 7.359744 4.036573 8.847543 2.145799 7.026584 47 H 10.755776 5.070228 13.190917 3.407444 10.804893 48 H 9.430140 5.897185 11.140170 3.408207 8.785203 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805279 6.136966 8.072388 7.515528 8.387992 33 H 5.722997 4.950994 6.823976 6.188668 7.029329 34 H 7.064728 6.497785 8.284431 7.805241 8.616548 35 H 6.221853 4.672664 7.160937 5.858516 7.009836 36 H 7.681645 6.353265 8.739096 7.592286 8.704867 37 H 6.510048 5.542098 7.606016 6.792133 7.733708 38 H 6.935838 5.266469 7.790158 6.342416 7.536053 39 H 8.799231 7.013716 9.684899 8.089067 9.373509 40 H 11.144196 10.235120 12.380567 11.565748 12.578988 41 H 11.211400 9.484432 12.144831 10.563662 11.854742 42 H 9.182182 8.519776 10.299942 9.712250 10.545993 43 H 2.919664 4.319346 4.254877 5.319401 5.297117 44 H 9.628462 8.158861 10.340793 8.982207 10.048086 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346563 3.260660 0.000000 34 H 9.978160 2.602800 1.779958 0.000000 35 H 8.251238 3.058822 4.252121 4.736964 0.000000 36 H 9.983281 2.498963 4.712837 4.525492 1.776459 37 H 9.042130 2.476302 4.854055 4.871678 1.774444 38 H 8.703379 4.031756 2.589331 3.459932 3.477960 39 H 10.522050 4.307735 4.524259 4.585402 3.528856 40 H 13.936278 4.492663 6.144199 4.648947 6.446964 41 H 12.999038 5.794677 6.597298 6.122059 5.549815 42 H 11.818816 4.889796 3.589305 2.545015 6.822221 43 H 6.631453 5.145561 4.654396 5.370171 5.918752 44 H 11.027732 6.955232 4.763434 5.186012 7.107035 45 H 4.580329 6.837415 5.915399 7.075658 6.690392 46 H 4.597039 5.568314 4.474361 5.998642 3.809703 47 H 2.673509 8.950709 7.707135 9.120093 8.182321 48 H 2.674384 8.044789 6.687136 8.335620 6.072910 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978521 4.812848 0.000000 39 H 3.147066 4.691987 2.415593 0.000000 40 H 4.946917 6.145436 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770416 2.500500 4.298466 42 H 6.392513 7.163946 4.507650 5.346104 4.635658 43 H 6.816072 5.598821 6.649544 8.330695 9.346444 44 H 7.242017 8.324910 3.666386 4.653240 7.098187 45 H 7.995445 6.727347 7.455593 9.302917 11.180919 46 H 5.518149 4.924143 4.365734 5.997835 9.479410 47 H 9.726733 8.522562 8.816991 10.741557 13.283004 48 H 7.835585 7.201580 6.436652 8.065925 11.908731 41 42 43 44 45 41 H 0.000000 42 H 6.217511 0.000000 43 H 10.472025 7.596059 0.000000 44 H 5.778461 4.165007 9.283884 0.000000 45 H 11.649227 9.215925 2.257409 10.094311 0.000000 46 H 8.466173 7.973167 4.789496 7.416614 4.295727 47 H 13.195575 11.109063 4.704659 11.264541 2.453955 48 H 10.508262 10.125044 6.341304 8.960088 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473978785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3259 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3042 1938. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000547 -0.000002446 -0.000001991 2 9 0.000000407 -0.000001820 -0.000000494 3 9 -0.000000065 0.000001135 0.000000390 4 8 -0.000000144 0.000001122 0.000000425 5 7 0.000000067 -0.000000981 0.000002276 6 7 -0.000000054 -0.000000127 -0.000001441 7 7 0.000000143 0.000000350 0.000003090 8 7 0.000000068 -0.000000669 0.000004440 9 7 -0.000000325 0.000001975 -0.000000584 10 6 0.000000193 0.000000134 0.000000069 11 6 0.000000172 -0.000000358 -0.000001084 12 6 0.000000132 -0.000000978 0.000001247 13 6 -0.000000072 0.000000348 0.000000199 14 6 -0.000000037 0.000000755 -0.000002298 15 6 0.000000049 -0.000000943 -0.000001133 16 6 -0.000000127 -0.000000780 0.000000283 17 6 -0.000000444 0.000001577 0.000000318 18 6 0.000000113 -0.000001047 -0.000001243 19 6 0.000000349 -0.000000364 0.000000147 20 6 -0.000000438 0.000001842 0.000000614 21 6 0.000000093 -0.000001334 0.000003291 22 6 0.000000518 -0.000002298 -0.000001405 23 6 -0.000000363 0.000000894 -0.000000008 24 6 0.000000132 -0.000000296 -0.000001245 25 6 -0.000000559 -0.000000010 0.000004424 26 6 0.000000558 -0.000001099 -0.000001249 27 6 -0.000000091 0.000001088 -0.000001167 28 6 0.000000262 -0.000000442 -0.000001324 29 6 -0.000000197 0.000001574 -0.000000585 30 6 -0.000000204 0.000000844 -0.000000904 31 6 -0.000000372 0.000001385 -0.000000698 32 1 0.000000226 -0.000001000 -0.000001646 33 1 0.000000150 -0.000001207 0.000001171 34 1 0.000000323 -0.000002018 0.000000790 35 1 -0.000000229 0.000001661 -0.000001957 36 1 -0.000000151 0.000001279 -0.000002195 37 1 -0.000000028 0.000000606 -0.000003224 38 1 -0.000000344 0.000001265 0.000001481 39 1 -0.000000421 0.000002338 0.000000707 40 1 0.000000185 -0.000001177 -0.000000238 41 1 -0.000000579 0.000002835 0.000000761 42 1 0.000000331 -0.000002412 0.000002975 43 1 0.000000691 -0.000003048 -0.000001805 44 1 -0.000000323 0.000000899 0.000005005 45 1 0.000000430 -0.000002089 -0.000001805 46 1 -0.000000300 0.000001493 -0.000000569 47 1 0.000000221 -0.000001029 -0.000001519 48 1 -0.000000501 0.000002570 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000068 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= -4.64D-11 DEPred=-9.03D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.98851063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32566 0.67434 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 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 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D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000027 0.000004 NO Predicted change in Energy=-2.239809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706924 2.571207 2 9 0 -3.564563 -1.105296 1.741179 3 9 0 -7.000142 -1.093520 -1.430065 4 8 0 -0.861769 0.275468 -1.258441 5 7 0 -2.122291 2.034148 0.721343 6 7 0 1.547170 -1.025373 0.236492 7 7 0 -1.818817 2.733217 -0.392205 8 7 0 -3.501137 3.733180 0.724226 9 7 0 8.640327 0.951453 -1.672316 10 6 0 -1.551565 -0.214008 -0.138223 11 6 0 -0.886399 -1.566811 0.263285 12 6 0 -1.423449 0.801868 1.019778 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802946 -2.518202 -0.931486 15 6 0 0.476645 -1.387768 0.874402 16 6 0 -3.962203 -0.885166 0.468916 17 6 0 -3.505776 -0.253428 -1.770219 18 6 0 2.647598 -0.971239 1.061111 19 6 0 -5.297949 -1.106792 0.179783 20 6 0 -4.837871 -0.462840 -2.111779 21 6 0 -3.127338 2.640815 1.370072 22 6 0 2.399824 -1.308868 2.368515 23 6 0 -5.713309 -0.886414 -1.124672 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675495 3.740226 -0.346840 26 6 0 5.121655 -0.596200 1.253073 27 6 0 4.007530 -0.140560 -0.839251 28 6 0 6.330163 -0.206308 0.701545 29 6 0 5.211328 0.250975 -1.402097 30 6 0 6.381962 0.221159 -0.632887 31 6 0 7.627014 0.623723 -1.206327 32 1 0 -1.531045 -2.011383 1.027995 33 1 0 -0.364658 1.030349 1.166950 34 1 0 -1.837356 0.404589 1.946588 35 1 0 -0.144509 -2.104981 -1.696918 36 1 0 -1.793000 -2.678384 -1.366022 37 1 0 -0.405646 -3.485399 -0.612987 38 1 0 -1.054403 1.230709 -1.320772 39 1 0 -2.797412 0.069830 -2.524668 40 1 0 -5.986400 -1.439267 0.947428 41 1 0 -5.196568 -0.303472 -3.122332 42 1 0 -3.541965 2.262187 2.294061 43 1 0 3.082641 -1.341140 3.205490 44 1 0 -2.695514 4.502732 -1.113395 45 1 0 5.102682 -0.932112 2.284596 46 1 0 3.095811 -0.119823 -1.425649 47 1 0 7.237129 -0.233045 1.295989 48 1 0 5.251759 0.581406 -2.434620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065168 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708535 3.119295 4.802154 7 N 5.923257 4.725795 6.524354 2.776119 1.349364 8 N 7.145688 4.944600 6.338851 4.780482 2.188135 9 N 9.346870 12.839062 15.775451 9.535097 11.078618 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662781 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915651 4.094628 6.378365 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017735 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133118 4.651441 21 C 5.946718 3.789753 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128638 5.859902 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628516 11.122759 5.182870 6.602904 25 C 7.064450 5.350641 6.575793 4.015616 2.087523 26 C 4.701110 8.714804 12.425157 6.547433 7.725038 27 C 4.970869 8.057662 11.064629 4.904984 6.688760 28 C 6.075239 9.989726 13.528782 7.469776 8.744370 29 C 6.288259 9.419975 12.285294 6.074845 7.840323 30 C 6.762081 10.311596 13.470136 7.270894 8.800180 31 C 8.186765 11.701654 14.729313 8.496084 10.037637 32 H 2.769123 2.337696 6.065934 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588337 2.072547 34 H 3.395948 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934982 2.524532 5.185749 36 H 4.785599 3.907395 5.443364 3.099033 5.164637 37 H 3.825292 4.602798 7.062300 3.843017 5.932343 38 H 5.198623 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850988 3.412643 6.090063 4.873477 2.130944 43 H 2.446808 6.810664 11.100098 6.172396 6.682430 44 H 7.999600 6.352466 7.067399 4.610143 3.128699 45 H 4.432395 8.685990 12.661086 7.041736 7.965092 46 H 4.899609 7.440467 10.142799 3.980786 6.039681 47 H 6.775535 10.845993 14.521421 8.507400 9.647234 48 H 7.111892 9.899990 12.406595 6.233156 8.151514 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686770 12.684501 0.000000 10 C 3.225039 2.970196 4.486083 10.372386 0.000000 11 C 2.493216 4.448517 5.927835 10.042246 1.560042 12 C 3.574482 2.424895 3.605098 10.418701 1.545763 13 C 4.665268 3.410804 4.381638 11.814022 1.533405 14 C 3.019231 5.375892 7.007239 10.087752 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648321 12.914404 2.574927 17 C 5.491361 3.696593 4.702693 12.206110 2.546351 18 C 1.376179 5.981971 7.749322 6.861572 4.432242 19 C 6.845837 5.213175 5.191366 14.210636 3.864400 20 C 6.826387 4.720848 5.237974 13.559320 3.841438 21 C 6.047889 2.196903 1.322916 12.271430 3.592774 22 C 2.313636 6.461962 7.933932 7.770537 4.805822 23 C 7.388277 5.367058 5.445437 14.481179 4.329588 24 C 2.452006 6.698587 8.599560 5.392198 5.541380 25 C 6.393912 1.322884 1.352374 11.729534 4.116152 26 C 3.740932 7.871601 9.663113 4.830547 6.827418 27 C 2.827276 6.511894 8.592462 4.832112 5.603603 28 C 4.874851 8.731722 10.591248 3.508915 7.926342 29 C 4.211899 7.523586 9.620501 3.510231 6.895673 30 C 5.068025 8.580276 10.575996 2.591131 7.960835 31 C 6.462643 9.712697 11.714585 1.162478 9.278413 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957504 2.728608 4.163989 9.442320 2.158854 34 H 4.052682 3.300425 3.916868 11.098530 2.193349 35 H 2.786648 5.283346 7.156327 9.301383 2.825795 36 H 4.056751 5.498582 6.956653 11.050966 2.763861 37 H 3.253741 6.380985 7.967313 10.131014 3.498647 38 H 3.779306 1.924603 4.053503 9.705120 1.932045 39 H 5.262971 3.549461 4.946784 11.503288 2.706995 40 H 7.578351 6.047560 5.742870 15.050573 4.727331 41 H 7.568410 5.299460 5.827954 13.969146 4.711577 42 H 6.398510 3.226009 2.151714 12.878603 4.001155 43 H 3.357428 7.319022 8.674764 7.741889 5.824663 44 H 7.098063 2.102355 2.148974 11.892236 4.950476 45 H 4.104278 8.276898 9.910873 5.632042 7.117916 46 H 2.445614 5.775934 7.936455 5.652445 4.823322 47 H 5.841742 9.677751 11.461597 3.490392 8.904968 48 H 4.841546 7.667777 9.824723 3.492912 7.224357 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562485 7.038332 5.324949 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696821 8.332077 6.600552 4.727165 27 C 5.215392 5.817189 7.052319 5.366783 4.118165 28 C 7.356753 7.825356 9.435242 7.674170 5.974061 29 C 6.577242 7.084435 8.321746 6.637869 5.503195 30 C 7.538503 7.999560 9.435850 7.695203 6.303438 31 C 8.912710 9.321918 10.734788 9.000636 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979392 45 H 6.352766 6.869995 8.599355 6.909074 4.857622 46 H 4.561170 5.220473 6.206694 4.603990 3.709171 47 H 8.296813 8.726565 10.419216 8.650225 6.871336 48 H 7.040633 7.519300 8.571945 6.966092 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733849 4.287340 6.818524 4.491425 4.968087 22 C 6.653074 7.288291 1.372840 8.005441 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159365 25 C 4.869839 4.320260 7.246761 5.536080 5.045459 26 C 9.122220 9.148243 2.509674 10.487173 10.513428 27 C 8.110634 7.571604 2.480084 9.410843 8.942276 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431075 8.739441 3.759510 10.714046 10.099484 30 C 10.461342 9.964241 4.270470 11.783216 11.337531 31 C 11.806487 11.181519 5.699102 13.113758 12.544872 32 H 2.737054 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126896 4.774074 4.169122 5.121120 35 H 4.555609 3.838195 4.085089 5.574615 4.989628 36 H 3.359772 2.996228 5.340807 4.140541 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662457 4.779958 7.091255 4.347835 5.340091 43 H 7.571432 8.327546 2.219110 8.913142 9.580149 44 H 5.756532 4.869188 7.952464 6.317574 5.499397 45 H 9.245055 9.539795 2.743335 10.612911 10.879473 46 H 7.347836 6.611923 2.666417 8.602716 7.970680 47 H 11.248749 11.171931 4.654449 12.614972 12.548757 48 H 9.771308 8.822290 4.627364 10.999157 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812709 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589199 7.940980 0.000000 26 C 8.862158 3.026627 11.096592 1.402549 9.064208 27 C 7.970162 3.773516 9.753588 1.402124 7.743758 28 C 9.899362 4.409308 12.200117 2.423994 9.888181 29 C 9.106569 4.955319 10.987189 2.424555 8.688522 30 C 10.014657 5.216015 12.155828 2.801069 9.721274 31 C 11.241111 6.621021 13.425774 4.229720 10.797824 32 H 4.930326 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815502 6.126466 4.642662 3.869750 34 H 2.645209 4.589951 5.111003 6.037910 4.133856 35 H 6.389544 4.861602 5.729216 4.885457 6.511148 36 H 6.128665 5.779456 4.317201 6.388269 6.558665 37 H 6.990752 4.636518 5.931934 5.352023 7.578437 38 H 3.677785 5.656145 5.121140 5.612096 3.142318 39 H 4.678441 7.270166 3.372959 7.412482 4.269615 40 H 4.999993 8.506776 2.161903 9.977058 6.282067 41 H 5.756060 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932737 5.129928 8.201100 3.147972 43 H 7.601879 1.080651 9.814572 2.947165 8.461410 44 H 3.133818 8.477079 6.176577 8.506065 1.081398 45 H 9.018613 2.730280 11.340673 2.164135 9.447499 46 H 7.359671 4.036572 8.847534 2.145799 7.026505 47 H 10.755777 5.070229 13.190919 3.407444 10.804901 48 H 9.430065 5.897184 11.140161 3.408206 8.785120 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722998 4.950949 6.823969 6.188622 7.029301 34 H 7.064727 6.497751 8.284425 7.805205 8.616526 35 H 6.221844 4.672683 7.160933 5.858535 7.009843 36 H 7.681641 6.353281 8.739095 7.592303 8.704874 37 H 6.510046 5.542134 7.606021 6.792170 7.733730 38 H 6.935846 5.266441 7.790160 6.342387 7.536040 39 H 8.799236 7.013710 9.684902 8.089060 9.373507 40 H 11.144194 10.235110 12.380564 11.565738 12.578981 41 H 11.211404 9.484430 12.144834 10.563660 11.854742 42 H 9.182176 8.519725 10.299927 9.712193 10.545954 43 H 2.919665 4.319344 4.254878 5.319398 5.297115 44 H 9.628469 8.158806 10.340789 8.982145 10.048051 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346533 3.260659 0.000000 34 H 9.978135 2.602799 1.779958 0.000000 35 H 8.251246 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712834 4.525491 1.776459 37 H 9.042154 2.476301 4.854053 4.871675 1.774444 38 H 8.703363 4.031756 2.589335 3.459933 3.477962 39 H 10.522047 4.307731 4.524261 4.585402 3.528862 40 H 13.936270 4.492660 6.144198 4.648945 6.446971 41 H 12.999039 5.794672 6.597300 6.122059 5.549823 42 H 11.818772 4.889798 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654403 5.370174 5.918745 44 H 11.027689 6.955230 4.763435 5.186011 7.107038 45 H 4.580329 6.837412 5.915419 7.075672 6.690373 46 H 4.597039 5.568318 4.474294 5.998594 3.809739 47 H 2.673509 8.950708 7.707138 9.120094 8.182311 48 H 2.674384 8.044793 6.687077 8.335575 6.072939 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147060 4.691985 2.415592 0.000000 40 H 4.946924 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346115 4.635671 43 H 6.816070 5.598816 6.649555 8.330700 9.346441 44 H 7.242014 8.324910 3.666386 4.653245 7.098188 45 H 7.995431 6.727327 7.455613 9.302924 11.180919 46 H 5.518176 4.924197 4.365685 5.997823 9.479397 47 H 9.726727 8.522558 8.817001 10.741562 13.283003 48 H 7.835609 7.201630 6.436609 8.065914 11.908719 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472028 7.596056 0.000000 44 H 5.778468 4.165007 9.283894 0.000000 45 H 11.649232 9.215940 2.257413 10.094342 0.000000 46 H 8.466168 7.973098 4.789492 7.416533 4.295727 47 H 13.195580 11.109059 4.704661 11.264551 2.453956 48 H 10.508258 10.124971 6.341301 8.959999 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477065871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1630 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000556 -0.000002504 -0.000001746 2 9 0.000000379 -0.000001874 -0.000000270 3 9 -0.000000227 0.000001114 0.000000321 4 8 -0.000000242 0.000001153 0.000000524 5 7 -0.000000023 -0.000000782 0.000002568 6 7 0.000000091 -0.000000181 -0.000001256 7 7 -0.000000119 0.000000308 0.000003035 8 7 -0.000000010 -0.000000959 0.000004470 9 7 -0.000000341 0.000001942 -0.000000599 10 6 -0.000000051 0.000000028 0.000000181 11 6 0.000000097 -0.000000297 -0.000001306 12 6 0.000000195 -0.000001120 0.000001133 13 6 -0.000000077 0.000000337 0.000000177 14 6 -0.000000079 0.000000864 -0.000002239 15 6 0.000000188 -0.000000880 -0.000001310 16 6 0.000000104 -0.000000604 -0.000000165 17 6 -0.000000282 0.000001579 0.000000561 18 6 0.000000278 -0.000000964 -0.000001347 19 6 0.000000077 -0.000000401 -0.000000008 20 6 -0.000000387 0.000001866 0.000000538 21 6 0.000000132 -0.000001448 0.000003253 22 6 0.000000474 -0.000002247 -0.000001621 23 6 -0.000000169 0.000000860 0.000000315 24 6 0.000000163 -0.000000348 -0.000001188 25 6 -0.000000206 0.000000254 0.000004238 26 6 0.000000221 -0.000001044 -0.000001468 27 6 -0.000000173 0.000000935 -0.000000778 28 6 0.000000106 -0.000000474 -0.000001249 29 6 -0.000000280 0.000001544 -0.000000667 30 6 -0.000000101 0.000000850 -0.000000898 31 6 -0.000000250 0.000001457 -0.000000730 32 1 0.000000286 -0.000001082 -0.000001604 33 1 0.000000179 -0.000001166 0.000001170 34 1 0.000000354 -0.000001986 0.000000813 35 1 -0.000000243 0.000001632 -0.000001944 36 1 -0.000000141 0.000001253 -0.000002198 37 1 0.000000018 0.000000565 -0.000003255 38 1 -0.000000296 0.000001260 0.000001490 39 1 -0.000000480 0.000002350 0.000000676 40 1 0.000000234 -0.000001178 -0.000000211 41 1 -0.000000578 0.000002847 0.000000747 42 1 0.000000365 -0.000002386 0.000002915 43 1 0.000000648 -0.000003042 -0.000001815 44 1 -0.000000375 0.000000978 0.000004991 45 1 0.000000462 -0.000002047 -0.000001791 46 1 -0.000000259 0.000001486 -0.000000620 47 1 0.000000259 -0.000001003 -0.000001489 48 1 -0.000000474 0.000002556 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001362 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 0.000000023 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= 2.73D-11 DEPred=-2.24D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.18560122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64290 0.35710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 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1.98247 0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 0.00000 2.09120 A76 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 0.00000 2.09089 A79 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 -0.00000 0.00000 3.12413 D3 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 -0.00000 0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 0.00000 -0.00000 -0.98874 D11 1.09639 0.00000 -0.00000 0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 -0.00000 0.00000 -0.00000 -3.12599 D13 2.10486 -0.00000 -0.00000 0.00000 -0.00000 2.10486 D14 -2.09319 0.00000 -0.00000 0.00000 -0.00000 -2.09319 D15 -0.03239 -0.00000 -0.00000 0.00000 -0.00000 -0.03240 D16 -0.00604 0.00000 -0.00000 0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 -0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 -0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 -0.00000 0.00000 -0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13919 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D89 -3.04978 -0.00000 -0.00001 -0.00000 -0.00001 -3.04980 D90 0.09236 -0.00000 -0.00001 -0.00000 -0.00001 0.09234 D91 0.09605 -0.00000 -0.00001 -0.00000 -0.00001 0.09603 D92 -3.04500 -0.00000 -0.00001 -0.00000 -0.00001 -3.04501 D93 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.386595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706920 2.571206 2 9 0 -3.564564 -1.105300 1.741177 3 9 0 -7.000140 -1.093520 -1.430070 4 8 0 -0.861769 0.275473 -1.258438 5 7 0 -2.122294 2.034147 0.721348 6 7 0 1.547171 -1.025372 0.236491 7 7 0 -1.818820 2.733219 -0.392197 8 7 0 -3.501143 3.733177 0.724233 9 7 0 8.640330 0.951442 -1.672320 10 6 0 -1.551565 -0.214006 -0.138222 11 6 0 -0.886398 -1.566809 0.263284 12 6 0 -1.423451 0.801868 1.019781 13 6 0 -3.028293 -0.454902 -0.473743 14 6 0 -0.802944 -2.518198 -0.931489 15 6 0 0.476646 -1.387766 0.874401 16 6 0 -3.962203 -0.885168 0.468913 17 6 0 -3.505775 -0.253424 -1.770219 18 6 0 2.647598 -0.971238 1.061110 19 6 0 -5.297948 -1.106794 0.179780 20 6 0 -4.837869 -0.462837 -2.111781 21 6 0 -3.127343 2.640811 1.370077 22 6 0 2.399824 -1.308865 2.368515 23 6 0 -5.713308 -0.886414 -1.124676 24 6 0 3.942190 -0.567592 0.494662 25 6 0 -2.675500 3.740227 -0.346831 26 6 0 5.121654 -0.596186 1.253077 27 6 0 4.007534 -0.140577 -0.839257 28 6 0 6.330162 -0.206296 0.701548 29 6 0 5.211333 0.250956 -1.402104 30 6 0 6.381964 0.221153 -0.632889 31 6 0 7.627017 0.623715 -1.206330 32 1 0 -1.531044 -2.011383 1.027993 33 1 0 -0.364660 1.030350 1.166955 34 1 0 -1.837358 0.404586 1.946591 35 1 0 -0.144508 -2.104975 -1.696921 36 1 0 -1.792999 -2.678380 -1.366024 37 1 0 -0.405643 -3.485395 -0.612991 38 1 0 -1.054403 1.230714 -1.320767 39 1 0 -2.797411 0.069837 -2.524667 40 1 0 -5.986399 -1.439272 0.947423 41 1 0 -5.196566 -0.303466 -3.122334 42 1 0 -3.541971 2.262180 2.294065 43 1 0 3.082641 -1.341137 3.205490 44 1 0 -2.695519 4.502734 -1.113385 45 1 0 5.102678 -0.932083 2.284605 46 1 0 3.095817 -0.119850 -1.425659 47 1 0 7.237126 -0.233022 1.295996 48 1 0 5.251767 0.581373 -2.434631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065164 3.602266 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119295 4.802158 7 N 5.923254 4.725795 6.524353 2.776119 1.349364 8 N 7.145684 4.944599 6.338849 4.780482 2.188135 9 N 9.346870 12.839065 15.775452 9.535100 11.078627 10 C 3.854554 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662778 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417233 2.905932 14 C 3.915653 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647978 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353275 4.133118 4.651441 21 C 5.946714 3.789753 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128636 5.859901 23 C 7.488705 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122760 5.182870 6.602909 25 C 7.064446 5.350640 6.575791 4.015616 2.087523 26 C 4.701110 8.714804 12.425156 6.547430 7.725035 27 C 4.970869 8.057667 11.064630 4.904989 6.688775 28 C 6.075239 9.989727 13.528781 7.469774 8.744369 29 C 6.288260 9.419979 12.285295 6.074850 7.840338 30 C 6.762081 10.311599 13.470136 7.270896 8.800188 31 C 8.186765 11.701657 14.729313 8.496086 10.037646 32 H 2.769123 2.337696 6.065935 3.302334 4.099991 33 H 3.271464 3.889745 7.435385 2.588337 2.072547 34 H 3.395946 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934980 2.524532 5.185750 36 H 4.785600 3.907394 5.443364 3.099034 5.164637 37 H 3.825294 4.602797 7.062300 3.843017 5.932344 38 H 5.198620 4.597105 6.384810 0.976462 2.440519 39 H 6.457121 4.490757 4.496051 2.322139 3.853689 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850986 3.412642 6.090061 4.873476 2.130943 43 H 2.446808 6.810665 11.100099 6.172394 6.682428 44 H 7.999596 6.352465 7.067398 4.610143 3.128699 45 H 4.432395 8.685989 12.661086 7.041731 7.965081 46 H 4.899610 7.440473 10.142801 3.980795 6.039705 47 H 6.775535 10.845992 14.521420 8.507397 9.647229 48 H 7.111892 9.899996 12.406596 6.233163 8.151536 6 7 8 9 10 6 N 0.000000 7 N 5.084501 0.000000 8 N 6.954650 2.253119 0.000000 9 N 7.606857 10.686780 12.684514 0.000000 10 C 3.225041 2.970196 4.486083 10.372389 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574485 2.424895 3.605098 10.418708 1.545763 13 C 4.665269 3.410804 4.381637 11.814023 1.533405 14 C 3.019230 5.375893 7.007239 10.087748 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648320 12.914406 2.574927 17 C 5.491361 3.696592 4.702691 12.206111 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432242 19 C 6.845838 5.213175 5.191364 14.210638 3.864400 20 C 6.826387 4.720847 5.237972 13.559321 3.841438 21 C 6.047892 2.196903 1.322915 12.271442 3.592774 22 C 2.313636 6.461961 7.933931 7.770537 4.805822 23 C 7.388277 5.367057 5.445435 14.481180 4.329588 24 C 2.452006 6.698590 8.599566 5.392198 5.541381 25 C 6.393915 1.322884 1.352374 11.729546 4.116152 26 C 3.740933 7.871597 9.663110 4.830547 6.827417 27 C 2.827275 6.511910 8.592480 4.832112 5.603608 28 C 4.874851 8.731721 10.591248 3.508915 7.926342 29 C 4.211899 7.523602 9.620521 3.510231 6.895678 30 C 5.068025 8.580284 10.576006 2.591131 7.960838 31 C 6.462643 9.712706 11.714597 1.162478 9.278415 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957508 2.728608 4.163989 9.442328 2.158854 34 H 4.052685 3.300425 3.916868 11.098537 2.193349 35 H 2.786647 5.283346 7.156327 9.301380 2.825795 36 H 4.056750 5.498583 6.956652 11.050963 2.763861 37 H 3.253738 6.380986 7.967313 10.131009 3.498647 38 H 3.779308 1.924603 4.053503 9.705125 1.932045 39 H 5.262971 3.549461 4.946783 11.503288 2.706995 40 H 7.578352 6.047560 5.742868 15.050574 4.727331 41 H 7.568410 5.299459 5.827952 13.969145 4.711577 42 H 6.398513 3.226009 2.151714 12.878614 4.001155 43 H 3.357428 7.319020 8.674763 7.741890 5.824662 44 H 7.098066 2.102355 2.148974 11.892248 4.950476 45 H 4.104279 8.276886 9.910861 5.632042 7.117912 46 H 2.445612 5.775960 7.936482 5.652445 4.823331 47 H 5.841743 9.677745 11.461591 3.490392 8.904966 48 H 4.841545 7.667801 9.824751 3.492912 7.224364 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440614 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604569 6.108635 5.428063 22 C 3.911239 4.570745 6.186448 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562488 7.038333 5.324948 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696818 8.332076 6.600555 4.727166 27 C 5.215391 5.817200 7.052323 5.366776 4.118164 28 C 7.356753 7.825355 9.435242 7.674172 5.974061 29 C 6.577242 7.084447 8.321749 6.637863 5.503195 30 C 7.538502 7.999566 9.435852 7.695201 6.303438 31 C 8.912710 9.321925 10.734790 9.000633 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730382 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611313 43 H 4.945783 5.447445 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352767 6.869987 8.599353 6.909081 4.857623 46 H 4.561168 5.220491 6.206700 4.603978 3.709171 47 H 8.296814 8.726562 10.419214 8.650228 6.871337 48 H 7.040632 7.519316 8.571950 6.966082 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287338 6.818527 4.491423 4.968085 22 C 6.653075 7.288290 1.372841 8.005442 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910812 7.791057 1.469612 9.261212 9.159365 25 C 4.869839 4.320259 7.246763 5.536079 5.045457 26 C 9.122219 9.148241 2.509674 10.487173 10.513427 27 C 8.110637 7.571607 2.480084 9.410845 8.942278 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431079 8.739443 3.759510 10.714048 10.099485 30 C 10.461344 9.964242 4.270470 11.783218 11.337532 31 C 11.806490 11.181520 5.699102 13.113759 12.544872 32 H 2.737055 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618184 5.466190 5.743632 34 H 2.891706 4.126896 4.774076 4.169122 5.121120 35 H 4.555608 3.838194 4.085089 5.574614 4.989626 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662455 4.779957 7.091258 4.347833 5.340089 43 H 7.571432 8.327545 2.219110 8.913142 9.580149 44 H 5.756531 4.869187 7.952465 6.317573 5.499396 45 H 9.245054 9.539792 2.743335 10.612910 10.879471 46 H 7.347841 6.611927 2.666417 8.602720 7.970683 47 H 11.248748 11.171929 4.654449 12.614971 12.548756 48 H 9.771313 8.822293 4.627364 10.999161 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812714 2.537657 9.795537 0.000000 25 C 2.088218 7.656719 5.589198 7.940985 0.000000 26 C 8.862155 3.026627 11.096591 1.402549 9.064203 27 C 7.970179 3.773516 9.753590 1.402124 7.743776 28 C 9.899362 4.409308 12.200116 2.423994 9.888179 29 C 9.106587 4.955319 10.987191 2.424555 8.688541 30 C 10.014666 5.216016 12.155829 2.801069 9.721284 31 C 11.241122 6.621021 13.425775 4.229721 10.797835 32 H 4.930325 4.212156 4.836411 5.685531 6.023366 33 H 3.204257 3.815501 6.126466 4.642667 3.869750 34 H 2.645209 4.589951 5.111003 6.037914 4.133856 35 H 6.389544 4.861603 5.729214 4.885456 6.511149 36 H 6.128664 5.779457 4.317201 6.388268 6.558665 37 H 6.990752 4.636519 5.931934 5.352020 7.578437 38 H 3.677785 5.656143 5.121140 5.612097 3.142318 39 H 4.678440 7.270165 3.372959 7.412482 4.269614 40 H 4.999991 8.506777 2.161903 9.977059 6.282067 41 H 5.756058 9.426844 2.144175 9.832053 5.514585 42 H 1.081217 6.932737 5.129926 8.201105 3.147972 43 H 7.601878 1.080651 9.814572 2.947165 8.461408 44 H 3.133818 8.477077 6.176576 8.506069 1.081399 45 H 9.018602 2.730280 11.340672 2.164135 9.447486 46 H 7.359696 4.036572 8.847536 2.145799 7.026533 47 H 10.755772 5.070229 13.190918 3.407444 10.804894 48 H 9.430089 5.897185 11.140164 3.408207 8.785148 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136968 8.072389 7.515530 8.387994 33 H 5.722995 4.950963 6.823968 6.188636 7.029308 34 H 7.064726 6.497762 8.284425 7.805216 8.616531 35 H 6.221848 4.672676 7.160935 5.858528 7.009841 36 H 7.681643 6.353275 8.739096 7.592297 8.704872 37 H 6.510050 5.542123 7.606023 6.792160 7.733725 38 H 6.935843 5.266450 7.790158 6.342396 7.536043 39 H 8.799234 7.013712 9.684901 8.089062 9.373507 40 H 11.144194 10.235113 12.380565 11.565740 12.578983 41 H 11.211403 9.484430 12.144833 10.563660 11.854742 42 H 9.182173 8.519740 10.299927 9.712210 10.545963 43 H 2.919665 4.319345 4.254878 5.319400 5.297116 44 H 9.628464 8.158824 10.340787 8.982165 10.048060 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346540 3.260659 0.000000 34 H 9.978142 2.602798 1.779958 0.000000 35 H 8.251244 3.058822 4.252118 4.736963 0.000000 36 H 9.983287 2.498965 4.712835 4.525491 1.776459 37 H 9.042149 2.476301 4.854054 4.871675 1.774444 38 H 8.703367 4.031756 2.589334 3.459933 3.477963 39 H 10.522047 4.307732 4.524261 4.585402 3.528862 40 H 13.936272 4.492660 6.144198 4.648946 6.446969 41 H 12.999038 5.794673 6.597300 6.122059 5.549822 42 H 11.818783 4.889797 3.589302 2.545015 6.822226 43 H 6.631452 5.145562 4.654402 5.370173 5.918746 44 H 11.027701 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915410 7.075665 6.690380 46 H 4.597039 5.568316 4.474317 5.998610 3.809726 47 H 2.673509 8.950709 7.707134 9.120092 8.182315 48 H 2.674384 8.044791 6.687096 8.335589 6.072928 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346113 4.635669 43 H 6.816070 5.598818 6.649553 8.330699 9.346442 44 H 7.242014 8.324911 3.666386 4.653244 7.098187 45 H 7.995437 6.727338 7.455605 9.302921 11.180919 46 H 5.518166 4.924179 4.365702 5.997827 9.479401 47 H 9.726730 8.522563 8.816997 10.741560 13.283003 48 H 7.835600 7.201615 6.436623 8.065918 11.908723 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472028 7.596056 0.000000 44 H 5.778466 4.165007 9.283892 0.000000 45 H 11.649230 9.215930 2.257412 10.094328 0.000000 46 H 8.466170 7.973121 4.789494 7.416561 4.295727 47 H 13.195578 11.109055 4.704661 11.264544 2.453956 48 H 10.508260 10.124994 6.341302 8.960029 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476087544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2340 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2449 936. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000615 -0.000002462 -0.000001896 2 9 0.000000389 -0.000001878 -0.000000220 3 9 -0.000000247 0.000001114 0.000000317 4 8 -0.000000237 0.000001136 0.000000522 5 7 -0.000000137 -0.000000819 0.000002748 6 7 -0.000000038 -0.000000166 -0.000001395 7 7 -0.000000027 0.000000344 0.000002849 8 7 0.000000074 -0.000001099 0.000004547 9 7 -0.000000350 0.000001950 -0.000000591 10 6 -0.000000093 -0.000000031 0.000000202 11 6 0.000000138 -0.000000268 -0.000001280 12 6 0.000000252 -0.000001223 0.000001117 13 6 -0.000000101 0.000000346 0.000000172 14 6 -0.000000085 0.000000872 -0.000002228 15 6 0.000000056 -0.000000943 -0.000001176 16 6 0.000000093 -0.000000573 -0.000000303 17 6 -0.000000235 0.000001566 0.000000640 18 6 0.000000427 -0.000000970 -0.000001194 19 6 0.000000098 -0.000000396 0.000000021 20 6 -0.000000392 0.000001865 0.000000525 21 6 0.000000058 -0.000001303 0.000003222 22 6 0.000000401 -0.000002289 -0.000001540 23 6 -0.000000161 0.000000855 0.000000341 24 6 0.000000239 -0.000000337 -0.000001193 25 6 -0.000000287 0.000000309 0.000004269 26 6 0.000000256 -0.000001062 -0.000001461 27 6 -0.000000196 0.000000958 -0.000000809 28 6 0.000000078 -0.000000503 -0.000001243 29 6 -0.000000256 0.000001578 -0.000000680 30 6 -0.000000087 0.000000852 -0.000000877 31 6 -0.000000240 0.000001454 -0.000000742 32 1 0.000000310 -0.000001071 -0.000001627 33 1 0.000000182 -0.000001142 0.000001174 34 1 0.000000357 -0.000001963 0.000000798 35 1 -0.000000245 0.000001623 -0.000001950 36 1 -0.000000127 0.000001253 -0.000002198 37 1 0.000000016 0.000000565 -0.000003261 38 1 -0.000000298 0.000001291 0.000001481 39 1 -0.000000487 0.000002345 0.000000667 40 1 0.000000231 -0.000001173 -0.000000216 41 1 -0.000000583 0.000002845 0.000000734 42 1 0.000000400 -0.000002378 0.000002870 43 1 0.000000656 -0.000003037 -0.000001835 44 1 -0.000000361 0.000000965 0.000004982 45 1 0.000000457 -0.000002072 -0.000001815 46 1 -0.000000291 0.000001510 -0.000000625 47 1 0.000000261 -0.000001026 -0.000001503 48 1 -0.000000484 0.000002587 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001365 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 0.000000041 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.55D-12 DEPred=-4.39D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.73742295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 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2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.175111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706944 2.571206 2 9 0 -3.564559 -1.105276 1.741188 3 9 0 -7.000148 -1.093517 -1.430045 4 8 0 -0.861769 0.275448 -1.258455 5 7 0 -2.122276 2.034149 0.721322 6 7 0 1.547165 -1.025375 0.236495 7 7 0 -1.818807 2.733207 -0.392234 8 7 0 -3.501109 3.733192 0.724205 9 7 0 8.640314 0.951497 -1.672298 10 6 0 -1.551563 -0.214016 -0.138230 11 6 0 -0.886403 -1.566818 0.263288 12 6 0 -1.423438 0.801869 1.019763 13 6 0 -3.028294 -0.454907 -0.473743 14 6 0 -0.802952 -2.518219 -0.931476 15 6 0 0.476641 -1.387777 0.874405 16 6 0 -3.962203 -0.885157 0.468923 17 6 0 -3.505780 -0.253444 -1.770219 18 6 0 2.647594 -0.971247 1.061113 19 6 0 -5.297950 -1.106780 0.179797 20 6 0 -4.837877 -0.462854 -2.111773 21 6 0 -3.127312 2.640830 1.370057 22 6 0 2.399823 -1.308886 2.368515 23 6 0 -5.713314 -0.886413 -1.124659 24 6 0 3.942184 -0.567592 0.494667 25 6 0 -2.675478 3.740223 -0.346869 26 6 0 5.121659 -0.596249 1.253062 27 6 0 4.007513 -0.140501 -0.839229 28 6 0 6.330165 -0.206345 0.701537 29 6 0 5.211310 0.251046 -1.402072 30 6 0 6.381952 0.221181 -0.632876 31 6 0 7.627002 0.623757 -1.206312 32 1 0 -1.531051 -2.011381 1.028001 33 1 0 -0.364645 1.030345 1.166930 34 1 0 -1.837343 0.404598 1.946577 35 1 0 -0.144509 -2.105008 -1.696908 36 1 0 -1.793006 -2.678395 -1.366014 37 1 0 -0.405661 -3.485416 -0.612967 38 1 0 -1.054402 1.230689 -1.320794 39 1 0 -2.797417 0.069803 -2.524674 40 1 0 -5.986400 -1.439244 0.947447 41 1 0 -5.196576 -0.303495 -3.122327 42 1 0 -3.541932 2.262213 2.294053 43 1 0 3.082641 -1.341160 3.205489 44 1 0 -2.695498 4.502721 -1.113431 45 1 0 5.102693 -0.932211 2.284569 46 1 0 3.095788 -0.119727 -1.425616 47 1 0 7.237137 -0.233121 1.295969 48 1 0 5.251733 0.581522 -2.434580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602976 4.267239 6.291518 0.000000 5 N 5.065182 3.602263 6.180964 2.932819 0.000000 6 N 2.560106 5.329184 8.708534 3.119292 4.802139 7 N 5.923274 4.725790 6.524352 2.776120 1.349364 8 N 7.145700 4.944599 6.338864 4.780487 2.188135 9 N 9.346869 12.839046 15.775450 9.535088 11.078578 10 C 3.854564 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093498 6.361547 2.389613 3.834598 12 C 3.662795 2.956696 6.379165 2.404759 1.447742 13 C 5.009926 2.369910 4.134969 2.417234 2.905934 14 C 3.915643 4.094632 6.378369 2.813352 5.019603 15 C 1.747745 4.142755 7.829397 3.017739 4.299696 16 C 5.223075 1.351011 3.588677 3.734103 3.459969 17 C 6.249391 3.613731 3.609994 2.744525 3.654442 18 C 2.535796 6.250705 9.964926 4.387514 5.647967 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394564 4.108449 2.353276 4.133119 4.651445 21 C 5.946729 3.789753 6.065046 4.199617 1.341273 22 C 1.711199 6.000738 10.140755 5.128646 5.859907 23 C 7.488704 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628506 11.122758 5.182868 6.602886 25 C 7.064466 5.350636 6.575795 4.015619 2.087523 26 C 4.701110 8.714801 12.425158 6.547441 7.725046 27 C 4.970868 8.057643 11.064625 4.904965 6.688703 28 C 6.075239 9.989720 13.528783 7.469780 8.744367 29 C 6.288259 9.419955 12.285289 6.074826 7.840264 30 C 6.762080 10.311583 13.470134 7.270887 8.800147 31 C 8.186764 11.701639 14.729311 8.496075 10.037600 32 H 2.769122 2.337695 6.065929 3.302333 4.099990 33 H 3.271486 3.889742 7.435386 2.588338 2.072548 34 H 3.395958 2.303297 6.348266 3.352709 2.058610 35 H 4.378555 4.951435 6.934993 2.524535 5.185752 36 H 4.785593 3.907404 5.443369 3.099026 5.164636 37 H 3.825278 4.602798 7.062298 3.843018 5.932343 38 H 5.198638 4.597103 6.384808 0.976462 2.440521 39 H 6.457127 4.490757 4.496052 2.322139 3.853695 40 H 6.932517 2.570384 2.607620 5.836781 5.200678 41 H 8.350056 5.192312 2.596309 4.753919 5.448811 42 H 5.850995 3.412646 6.090081 4.873481 2.130943 43 H 2.446808 6.810660 11.100097 6.172405 6.682436 44 H 7.999616 6.352460 7.067400 4.610145 3.128698 45 H 4.432394 8.685993 12.661088 7.041752 7.965125 46 H 4.899608 7.440441 10.142791 3.980749 6.039596 47 H 6.775535 10.845991 14.521424 8.507410 9.647246 48 H 7.111891 9.899966 12.406589 6.233127 8.151433 6 7 8 9 10 6 N 0.000000 7 N 5.084487 0.000000 8 N 6.954631 2.253119 0.000000 9 N 7.606857 10.686733 12.684447 0.000000 10 C 3.225033 2.970195 4.486087 10.372374 0.000000 11 C 2.493216 4.448517 5.927836 10.042247 1.560041 12 C 3.574466 2.424896 3.605097 10.418670 1.545763 13 C 4.665264 3.410802 4.381645 11.814013 1.533405 14 C 3.019237 5.375892 7.007244 10.087766 2.549316 15 C 1.297799 4.884257 6.486091 8.865858 2.552794 16 C 5.516051 4.292819 4.648326 12.914393 2.574928 17 C 5.491360 3.696593 4.702706 12.206107 2.546351 18 C 1.376179 5.981968 7.749310 6.861572 4.432239 19 C 6.845834 5.213171 5.191373 14.210628 3.864400 20 C 6.826387 4.720848 5.237989 13.559320 3.841439 21 C 6.047872 2.196904 1.322915 12.271380 3.592778 22 C 2.313636 6.461973 7.933934 7.770535 4.805827 23 C 7.388275 5.367056 5.445449 14.481176 4.329588 24 C 2.452006 6.698573 8.599537 5.392197 5.541374 25 C 6.393899 1.322885 1.352374 11.729488 4.116153 26 C 3.740931 7.871616 9.663119 4.830547 6.827421 27 C 2.827278 6.511836 8.592394 4.832112 5.603582 28 C 4.874850 8.731726 10.591242 3.508914 7.926342 29 C 4.211901 7.523525 9.620428 3.510231 6.895652 30 C 5.068025 8.580246 10.575953 2.591131 7.960825 31 C 6.462643 9.712663 11.714536 1.162479 9.278401 32 H 3.327777 4.960946 6.080588 10.932837 2.142671 33 H 2.957484 2.728610 4.163987 9.442284 2.158854 34 H 4.052666 3.300425 3.916868 11.098498 2.193348 35 H 2.786650 5.283349 7.156336 9.301394 2.825798 36 H 4.056754 5.498577 6.956658 11.050977 2.763859 37 H 3.253754 6.380985 7.967317 10.131043 3.498646 38 H 3.779302 1.924604 4.053508 9.705102 1.932045 39 H 5.262971 3.549464 4.946799 11.503287 2.706994 40 H 7.578347 6.047556 5.742875 15.050564 4.727332 41 H 7.568411 5.299461 5.827972 13.969149 4.711577 42 H 6.398491 3.226009 2.151713 12.878549 4.001160 43 H 3.357429 7.319035 8.674767 7.741886 5.824668 44 H 7.098052 2.102355 2.148974 11.892189 4.950476 45 H 4.104274 8.276939 9.910910 5.632043 7.117927 46 H 2.445617 5.775842 7.936357 5.652446 4.823289 47 H 5.841741 9.677771 11.461609 3.490391 8.904973 48 H 4.841548 7.667690 9.824622 3.492912 7.224330 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069026 0.000000 15 C 1.504463 2.902753 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822156 4.485575 17 C 3.566685 3.637833 1.396221 3.624634 4.913291 18 C 3.671561 4.440603 5.902380 4.274319 2.218421 19 C 4.436255 4.400037 2.450182 4.840671 5.823001 20 C 4.740654 4.802544 2.440861 4.679556 6.165780 21 C 4.893966 2.531337 3.604579 6.108640 5.428058 22 C 3.911239 4.570749 6.186450 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178008 6.524046 24 C 4.936318 5.562468 7.038329 5.324955 3.581465 25 C 5.633628 3.474077 4.211851 6.558674 6.141966 26 C 6.165911 6.696824 8.332080 6.600545 4.727164 27 C 5.215394 5.817142 7.052305 5.366808 4.118166 28 C 7.356751 7.825351 9.435243 7.674168 5.974061 29 C 6.577245 7.084389 8.321732 6.637894 5.503196 30 C 7.538503 7.999533 9.435843 7.695214 6.303438 31 C 8.912710 9.321889 10.734780 9.000649 7.713839 32 H 1.094529 2.815320 2.630509 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145808 2.576945 34 H 2.761201 1.090013 2.831088 4.230368 3.117160 35 H 2.163891 4.179222 3.540506 1.090952 2.740785 36 H 2.170751 4.235652 2.695549 1.093017 3.440418 37 H 2.163320 4.699201 4.010183 1.093050 2.718607 38 H 3.219252 2.407962 2.730381 3.777447 3.744243 39 H 3.755428 3.871275 2.129541 3.635110 4.939406 40 H 5.147264 5.084136 3.426236 5.618067 6.463659 41 H 5.624586 5.710981 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912449 6.384244 5.611306 43 H 4.945783 5.447451 7.187886 5.796359 3.496764 44 H 6.481319 4.457013 5.009794 7.273819 6.979393 45 H 6.352761 6.870019 8.599363 6.909053 4.857619 46 H 4.561174 5.220404 6.206672 4.604032 3.709174 47 H 8.296811 8.726572 10.419220 8.650215 6.871336 48 H 7.040637 7.519239 8.571926 6.966127 6.134250 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636831 6.811438 0.000000 19 C 1.384532 2.782557 7.995421 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733854 4.287352 6.818510 4.491432 4.968101 22 C 6.653073 7.288294 1.372841 8.005439 8.554125 23 C 2.367677 2.385499 8.642314 1.386613 1.385708 24 C 7.910805 7.791056 1.469613 9.261206 9.159365 25 C 4.869838 4.320266 7.246755 5.536079 5.045464 26 C 9.122219 9.148248 2.509674 10.487172 10.513432 27 C 8.110620 7.571596 2.480084 9.410832 8.942271 28 C 10.317351 10.141874 3.778319 11.674590 11.519795 29 C 9.431061 8.739433 3.759510 10.714035 10.099479 30 C 10.461333 9.964239 4.270470 11.783209 11.337531 31 C 11.806478 11.181516 5.699102 13.113750 12.544871 32 H 2.737051 3.849666 4.306281 3.965763 4.815726 33 H 4.135068 4.487948 3.618171 5.466189 5.743634 34 H 2.891705 4.126897 4.774061 4.169121 5.121121 35 H 4.555617 3.838204 4.085087 5.574625 4.989638 36 H 3.359778 2.996225 5.340808 4.140548 3.838752 37 H 4.536609 4.625539 4.294876 5.497351 5.570174 38 H 4.016864 2.900670 4.922071 5.071808 4.220002 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647416 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662467 4.779973 7.091237 4.347849 5.340109 43 H 7.571430 8.327550 2.219110 8.913139 9.580152 44 H 5.756529 4.869192 7.952460 6.317571 5.499401 45 H 9.245060 9.539803 2.743334 10.612913 10.879479 46 H 7.347816 6.611908 2.666417 8.602701 7.970670 47 H 11.248750 11.171938 4.654449 12.614973 12.548763 48 H 9.771290 8.822277 4.627365 10.999143 10.148653 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035123 8.843289 0.000000 24 C 7.812684 2.537656 9.795535 0.000000 25 C 2.088218 7.656728 5.589201 7.940963 0.000000 26 C 8.862160 3.026628 11.096594 1.402549 9.064221 27 C 7.970099 3.773514 9.753581 1.402124 7.743695 28 C 9.899352 4.409308 12.200118 2.423994 9.888182 29 C 9.106501 4.955317 10.987182 2.424555 8.688454 30 C 10.014616 5.216014 12.155825 2.801068 9.721239 31 C 11.241064 6.621020 13.425771 4.229720 10.797782 32 H 4.930326 4.212156 4.836406 5.685532 6.023365 33 H 3.204254 3.815508 6.126467 4.642641 3.869750 34 H 2.645209 4.589950 5.111003 6.037891 4.133855 35 H 6.389551 4.861595 5.729226 4.885459 6.511155 36 H 6.128671 5.779454 4.317206 6.388273 6.558664 37 H 6.990755 4.636515 5.931932 5.352038 7.578439 38 H 3.677789 5.656157 5.121138 5.612092 3.142321 39 H 4.678454 7.270171 3.372959 7.412483 4.269624 40 H 4.999999 8.506772 2.161903 9.977052 6.282065 41 H 5.756076 9.426847 2.144175 9.832056 5.514595 42 H 1.081217 6.932730 5.129945 8.201072 3.147972 43 H 7.601879 1.080651 9.814571 2.947164 8.461420 44 H 3.133818 8.477089 6.176578 8.506050 1.081399 45 H 9.018644 2.730282 11.340677 2.164134 9.447542 46 H 7.359580 4.036570 8.847523 2.145799 7.026408 47 H 10.755784 5.070230 13.190922 3.407444 10.804921 48 H 9.429974 5.897182 11.140152 3.408207 8.785021 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805277 6.136973 8.072388 7.515534 8.387995 33 H 5.723003 4.950891 6.823963 6.188566 7.029269 34 H 7.064727 6.497707 8.284417 7.805161 8.616498 35 H 6.221832 4.672707 7.160926 5.858559 7.009851 36 H 7.681633 6.353301 8.739091 7.592323 8.704882 37 H 6.510040 5.542180 7.606023 6.792216 7.733754 38 H 6.935860 5.266408 7.790168 6.342353 7.536026 39 H 8.799242 7.013703 9.684908 8.089053 9.373506 40 H 11.144192 10.235099 12.380561 11.565726 12.578973 41 H 11.211409 9.484428 12.144840 10.563659 11.854745 42 H 9.182171 8.519661 10.299912 9.712125 10.545909 43 H 2.919667 4.319341 4.254878 5.319395 5.297113 44 H 9.628485 8.158742 10.340794 8.982075 10.048016 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147897 3.397577 47 H 2.146847 3.872741 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788056 0.000000 33 H 8.346498 3.260660 0.000000 34 H 9.978105 2.602797 1.779958 0.000000 35 H 8.251256 3.058822 4.252114 4.736961 0.000000 36 H 9.983300 2.498967 4.712831 4.525492 1.776459 37 H 9.042181 2.476299 4.854051 4.871672 1.774445 38 H 8.703347 4.031755 2.589338 3.459934 3.477965 39 H 10.522046 4.307727 4.524263 4.585403 3.528870 40 H 13.936261 4.492657 6.144198 4.648945 6.446980 41 H 12.999041 5.794667 6.597303 6.122061 5.549834 42 H 11.818722 4.889799 3.589297 2.545014 6.822234 43 H 6.631448 5.145562 4.654411 5.370174 5.918738 44 H 11.027648 6.955229 4.763436 5.186010 7.107045 45 H 4.580330 6.837407 5.915449 7.075691 6.690347 46 H 4.597039 5.568323 4.474210 5.998532 3.809785 47 H 2.673508 8.950707 7.707146 9.120097 8.182297 48 H 2.674384 8.044798 6.687004 8.335517 6.072976 36 37 38 39 40 36 H 0.000000 37 H 1.772875 0.000000 38 H 3.978507 4.812850 0.000000 39 H 3.147051 4.691983 2.415592 0.000000 40 H 4.946934 6.145434 6.049634 4.949997 0.000000 41 H 4.506559 6.274900 4.770414 2.500501 4.298466 42 H 6.392530 7.163951 4.507657 5.346129 4.635683 43 H 6.816067 5.598812 6.649569 8.330706 9.346437 44 H 7.242011 8.324912 3.666387 4.653252 7.098183 45 H 7.995411 6.727298 7.455642 9.302934 11.180920 46 H 5.518210 4.924267 4.365625 5.997809 9.479382 47 H 9.726717 8.522549 8.817018 10.741571 13.283002 48 H 7.835640 7.201692 6.436558 8.065903 11.908705 41 42 43 44 45 41 H 0.000000 42 H 6.217545 0.000000 43 H 10.472031 7.596050 0.000000 44 H 5.778474 4.165006 9.283906 0.000000 45 H 11.649239 9.215964 2.257420 10.094389 0.000000 46 H 8.466162 7.973011 4.789488 7.416434 4.295726 47 H 13.195588 11.109060 4.704663 11.264576 2.453957 48 H 10.508255 10.124883 6.341297 8.959896 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758287 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5480644761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2537 2082. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000509 -0.000002590 -0.000001474 2 9 0.000000289 -0.000001868 -0.000000375 3 9 -0.000000344 0.000001105 0.000000260 4 8 -0.000000332 0.000001291 0.000000559 5 7 0.000000381 -0.000000797 0.000002420 6 7 0.000000140 -0.000000280 -0.000000930 7 7 -0.000000736 0.000000217 0.000003388 8 7 -0.000000087 -0.000000738 0.000004004 9 7 -0.000000488 0.000001883 -0.000000558 10 6 -0.000000050 0.000000103 0.000000257 11 6 0.000000157 -0.000000291 -0.000001434 12 6 0.000000091 -0.000001001 0.000001048 13 6 0.000000008 0.000000297 0.000000312 14 6 -0.000000102 0.000000958 -0.000002156 15 6 0.000000530 -0.000000730 -0.000001621 16 6 0.000000353 -0.000000614 0.000000164 17 6 -0.000000387 0.000001626 0.000000330 18 6 0.000000241 -0.000000905 -0.000001454 19 6 -0.000000229 -0.000000421 -0.000000220 20 6 -0.000000341 0.000001881 0.000000466 21 6 0.000000326 -0.000001746 0.000003189 22 6 0.000000444 -0.000002200 -0.000001920 23 6 0.000000008 0.000000856 0.000000485 24 6 -0.000000124 -0.000000433 -0.000001281 25 6 0.000000127 0.000000435 0.000004184 26 6 0.000000191 -0.000000987 -0.000001565 27 6 -0.000000097 0.000000904 -0.000000630 28 6 0.000000124 -0.000000393 -0.000001527 29 6 -0.000000217 0.000001504 -0.000000543 30 6 -0.000000232 0.000000792 -0.000000831 31 6 -0.000000042 0.000001549 -0.000000783 32 1 0.000000240 -0.000001180 -0.000001539 33 1 0.000000195 -0.000001190 0.000001137 34 1 0.000000350 -0.000002025 0.000000906 35 1 -0.000000234 0.000001634 -0.000001955 36 1 -0.000000215 0.000001215 -0.000002238 37 1 0.000000064 0.000000528 -0.000003285 38 1 -0.000000248 0.000001121 0.000001538 39 1 -0.000000487 0.000002369 0.000000646 40 1 0.000000291 -0.000001175 -0.000000159 41 1 -0.000000533 0.000002848 0.000000807 42 1 0.000000261 -0.000002467 0.000003149 43 1 0.000000647 -0.000003039 -0.000001759 44 1 -0.000000447 0.000001009 0.000005045 45 1 0.000000468 -0.000002071 -0.000001665 46 1 -0.000000235 0.000001485 -0.000000622 47 1 0.000000238 -0.000001008 -0.000001465 48 1 -0.000000468 0.000002540 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005045 RMS 0.000001367 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 0.000000076 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= 3.37D-11 DEPred=-1.18D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.82682303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33389 0.66611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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-0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.658592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706924 2.571207 2 9 0 -3.564563 -1.105293 1.741181 3 9 0 -7.000142 -1.093519 -1.430064 4 8 0 -0.861769 0.275466 -1.258442 5 7 0 -2.122290 2.034148 0.721341 6 7 0 1.547169 -1.025373 0.236493 7 7 0 -1.818817 2.733216 -0.392208 8 7 0 -3.501136 3.733180 0.724223 9 7 0 8.640326 0.951456 -1.672315 10 6 0 -1.551564 -0.214009 -0.138224 11 6 0 -0.886399 -1.566811 0.263286 12 6 0 -1.423448 0.801869 1.019776 13 6 0 -3.028293 -0.454903 -0.473742 14 6 0 -0.802946 -2.518204 -0.931485 15 6 0 0.476645 -1.387769 0.874403 16 6 0 -3.962203 -0.885165 0.468916 17 6 0 -3.505775 -0.253430 -1.770219 18 6 0 2.647598 -0.971240 1.061112 19 6 0 -5.297949 -1.106790 0.179785 20 6 0 -4.837871 -0.462842 -2.111779 21 6 0 -3.127337 2.640815 1.370070 22 6 0 2.399824 -1.308868 2.368516 23 6 0 -5.713310 -0.886414 -1.124671 24 6 0 3.942189 -0.567592 0.494664 25 6 0 -2.675494 3.740226 -0.346843 26 6 0 5.121656 -0.596208 1.253071 27 6 0 4.007527 -0.140551 -0.839247 28 6 0 6.330164 -0.206315 0.701543 29 6 0 5.211326 0.250985 -1.402094 30 6 0 6.381961 0.221161 -0.632886 31 6 0 7.627013 0.623725 -1.206326 32 1 0 -1.531045 -2.011383 1.027996 33 1 0 -0.364657 1.030349 1.166948 34 1 0 -1.837354 0.404590 1.946588 35 1 0 -0.144508 -2.104984 -1.696917 36 1 0 -1.793000 -2.678385 -1.366020 37 1 0 -0.405647 -3.485400 -0.612984 38 1 0 -1.054402 1.230707 -1.320774 39 1 0 -2.797412 0.069827 -2.524669 40 1 0 -5.986400 -1.439264 0.947430 41 1 0 -5.196568 -0.303475 -3.122332 42 1 0 -3.541963 2.262189 2.294059 43 1 0 3.082641 -1.341140 3.205490 44 1 0 -2.695514 4.502730 -1.113400 45 1 0 5.102684 -0.932128 2.284592 46 1 0 3.095808 -0.119807 -1.425644 47 1 0 7.237131 -0.233059 1.295985 48 1 0 5.251756 0.581423 -2.434615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065169 3.602265 6.180962 2.932817 0.000000 6 N 2.560106 5.329191 8.708535 3.119294 4.802153 7 N 5.923259 4.725794 6.524353 2.776119 1.349364 8 N 7.145689 4.944598 6.338850 4.780482 2.188135 9 N 9.346870 12.839061 15.775451 9.535096 11.078615 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093499 6.361548 2.389613 3.834599 12 C 3.662782 2.956698 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417233 2.905932 14 C 3.915651 4.094629 6.378366 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299698 16 C 5.223075 1.351011 3.588678 3.734103 3.459969 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647975 19 C 6.529320 2.332935 2.342915 4.864033 4.499287 20 C 7.394563 4.108449 2.353276 4.133118 4.651441 21 C 5.946718 3.789752 6.065033 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128638 5.859903 23 C 7.488705 3.588611 1.338691 4.990521 4.983259 24 C 3.976586 7.628515 11.122759 5.182869 6.602903 25 C 7.064451 5.350639 6.575792 4.015616 2.087523 26 C 4.701110 8.714805 12.425157 6.547434 7.725042 27 C 4.970869 8.057660 11.064628 4.904981 6.688753 28 C 6.075239 9.989726 13.528782 7.469776 8.744372 29 C 6.288259 9.419973 12.285293 6.074843 7.840316 30 C 6.762081 10.311596 13.470136 7.270894 8.800178 31 C 8.186765 11.701653 14.729313 8.496083 10.037634 32 H 2.769122 2.337697 6.065934 3.302333 4.099991 33 H 3.271470 3.889745 7.435385 2.588337 2.072547 34 H 3.395949 2.303300 6.348267 3.352709 2.058610 35 H 4.378564 4.951431 6.934983 2.524532 5.185750 36 H 4.785598 3.907396 5.443365 3.099032 5.164637 37 H 3.825291 4.602798 7.062300 3.843017 5.932344 38 H 5.198624 4.597104 6.384809 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932520 2.570383 2.607621 5.836781 5.200678 41 H 8.350055 5.192312 2.596309 4.753918 5.448806 42 H 5.850989 3.412641 6.090063 4.873477 2.130943 43 H 2.446808 6.810664 11.100099 6.172396 6.682430 44 H 7.999601 6.352464 7.067397 4.610144 3.128699 45 H 4.432395 8.685992 12.661087 7.041738 7.965099 46 H 4.899609 7.440463 10.142797 3.980780 6.039669 47 H 6.775535 10.845994 14.521422 8.507402 9.647238 48 H 7.111892 9.899987 12.406593 6.233152 8.151504 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954646 2.253119 0.000000 9 N 7.606857 10.686768 12.684498 0.000000 10 C 3.225039 2.970196 4.486083 10.372385 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574480 2.424896 3.605098 10.418698 1.545763 13 C 4.665268 3.410804 4.381637 11.814021 1.533405 14 C 3.019231 5.375893 7.007239 10.087753 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516055 4.292822 4.648320 12.914403 2.574927 17 C 5.491360 3.696593 4.702693 12.206110 2.546351 18 C 1.376179 5.981972 7.749322 6.861572 4.432242 19 C 6.845837 5.213174 5.191364 14.210635 3.864400 20 C 6.826387 4.720847 5.237974 13.559320 3.841439 21 C 6.047887 2.196904 1.322915 12.271427 3.592774 22 C 2.313636 6.461964 7.933933 7.770537 4.805823 23 C 7.388277 5.367057 5.445436 14.481179 4.329588 24 C 2.452006 6.698586 8.599559 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729531 4.116152 26 C 3.740932 7.871606 9.663117 4.830547 6.827419 27 C 2.827276 6.511887 8.592454 4.832112 5.603600 28 C 4.874851 8.731725 10.591251 3.508915 7.926343 29 C 4.211900 7.523579 9.620493 3.510231 6.895670 30 C 5.068025 8.580274 10.575993 2.591131 7.960834 31 C 6.462643 9.712695 11.714582 1.162478 9.278412 32 H 3.327776 4.960948 6.080587 10.932835 2.142672 33 H 2.957502 2.728608 4.163989 9.442317 2.158854 34 H 4.052680 3.300425 3.916868 11.098526 2.193349 35 H 2.786648 5.283347 7.156328 9.301384 2.825795 36 H 4.056751 5.498582 6.956652 11.050967 2.763861 37 H 3.253742 6.380986 7.967313 10.131017 3.498647 38 H 3.779306 1.924603 4.053504 9.705118 1.932045 39 H 5.262971 3.549462 4.946785 11.503287 2.706995 40 H 7.578351 6.047559 5.742868 15.050572 4.727331 41 H 7.568410 5.299459 5.827955 13.969146 4.711577 42 H 6.398509 3.226009 2.151713 12.878599 4.001155 43 H 3.357428 7.319023 8.674764 7.741889 5.824663 44 H 7.098063 2.102355 2.148974 11.892233 4.950476 45 H 4.104277 8.276906 9.910882 5.632043 7.117918 46 H 2.445614 5.775921 7.936442 5.652445 4.823317 47 H 5.841742 9.677757 11.461603 3.490392 8.904970 48 H 4.841546 7.667766 9.824711 3.492912 7.224354 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436256 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802543 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428062 22 C 3.911239 4.570746 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562483 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165912 6.696822 8.332078 6.600550 4.727165 27 C 5.215392 5.817183 7.052317 5.366786 4.118165 28 C 7.356752 7.825356 9.435243 7.674169 5.974061 29 C 6.577243 7.084430 8.321744 6.637872 5.503195 30 C 7.538503 7.999557 9.435850 7.695204 6.303438 31 C 8.912710 9.321915 10.734787 9.000637 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761203 1.090013 2.831089 4.230369 3.117165 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163321 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912438 6.384239 5.611312 43 H 4.945783 5.447446 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352765 6.870000 8.599357 6.909070 4.857621 46 H 4.561170 5.220463 6.206691 4.603996 3.709172 47 H 8.296813 8.726568 10.419217 8.650222 6.871336 48 H 7.040634 7.519292 8.571942 6.966096 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733847 4.287340 6.818524 4.491423 4.968087 22 C 6.653074 7.288291 1.372841 8.005441 8.554124 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910811 7.791056 1.469612 9.261211 9.159365 25 C 4.869838 4.320261 7.246761 5.536079 5.045458 26 C 9.122220 9.148243 2.509674 10.487174 10.513429 27 C 8.110632 7.571603 2.480084 9.410841 8.942275 28 C 10.317354 10.141870 3.778319 11.674592 11.519792 29 C 9.431074 8.739439 3.759510 10.714044 10.099483 30 C 10.461341 9.964241 4.270470 11.783216 11.337531 31 C 11.806487 11.181519 5.699102 13.113757 12.544872 32 H 2.737055 3.849671 4.306280 3.965768 4.815731 33 H 4.135068 4.487947 3.618181 5.466190 5.743633 34 H 2.891707 4.126896 4.774072 4.169123 5.121121 35 H 4.555610 3.838195 4.085089 5.574616 4.989629 36 H 3.359772 2.996228 5.340808 4.140542 3.838753 37 H 4.536610 4.625541 4.294869 5.497353 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647421 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662456 4.779959 7.091254 4.347834 5.340092 43 H 7.571432 8.327546 2.219110 8.913142 9.580150 44 H 5.756530 4.869188 7.952464 6.317572 5.499397 45 H 9.245057 9.539796 2.743335 10.612912 10.879474 46 H 7.347833 6.611920 2.666418 8.602714 7.970678 47 H 11.248750 11.171932 4.654449 12.614973 12.548758 48 H 9.771306 8.822287 4.627364 10.999155 10.148659 21 22 23 24 25 21 C 0.000000 22 C 6.866324 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812708 2.537657 9.795537 0.000000 25 C 2.088218 7.656722 5.589198 7.940979 0.000000 26 C 8.862161 3.026627 11.096593 1.402549 9.064212 27 C 7.970155 3.773516 9.753587 1.402124 7.743750 28 C 9.899364 4.409308 12.200117 2.423994 9.888184 29 C 9.106562 4.955319 10.987188 2.424555 8.688514 30 C 10.014654 5.216015 12.155828 2.801069 9.721272 31 C 11.241108 6.621021 13.425774 4.229720 10.797821 32 H 4.930325 4.212155 4.836411 5.685531 6.023367 33 H 3.204257 3.815503 6.126466 4.642661 3.869750 34 H 2.645209 4.589950 5.111004 6.037908 4.133856 35 H 6.389545 4.861602 5.729217 4.885457 6.511149 36 H 6.128665 5.779456 4.317202 6.388269 6.558665 37 H 6.990752 4.636518 5.931934 5.352024 7.578437 38 H 3.677785 5.656146 5.121140 5.612095 3.142319 39 H 4.678442 7.270166 3.372959 7.412482 4.269616 40 H 4.999991 8.506776 2.161903 9.977058 6.282066 41 H 5.756060 9.426844 2.144175 9.832054 5.514586 42 H 1.081217 6.932736 5.129928 8.201098 3.147972 43 H 7.601879 1.080651 9.814572 2.947165 8.461411 44 H 3.133818 8.477080 6.176576 8.506064 1.081399 45 H 9.018621 2.730280 11.340674 2.164135 9.447508 46 H 7.359659 4.036571 8.847532 2.145799 7.026492 47 H 10.755782 5.070229 13.190920 3.407444 10.804907 48 H 9.430054 5.897184 11.140160 3.408207 8.785108 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136969 8.072388 7.515531 8.387994 33 H 5.723001 4.950941 6.823970 6.188615 7.029298 34 H 7.064728 6.497745 8.284425 7.805200 8.616523 35 H 6.221842 4.672686 7.160931 5.858538 7.009844 36 H 7.681639 6.353284 8.739093 7.592305 8.704875 37 H 6.510044 5.542140 7.606019 6.792176 7.733732 38 H 6.935849 5.266436 7.790162 6.342382 7.536038 39 H 8.799236 7.013708 9.684903 8.089058 9.373507 40 H 11.144194 10.235109 12.380564 11.565736 12.578981 41 H 11.211404 9.484429 12.144835 10.563659 11.854742 42 H 9.182178 8.519717 10.299928 9.712186 10.545951 43 H 2.919666 4.319344 4.254878 5.319398 5.297115 44 H 9.628474 8.158798 10.340793 8.982137 10.048049 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346530 3.260660 0.000000 34 H 9.978132 2.602799 1.779958 0.000000 35 H 8.251247 3.058822 4.252117 4.736962 0.000000 36 H 9.983291 2.498965 4.712834 4.525492 1.776459 37 H 9.042156 2.476301 4.854053 4.871675 1.774444 38 H 8.703361 4.031756 2.589334 3.459932 3.477963 39 H 10.522047 4.307731 4.524261 4.585402 3.528863 40 H 13.936269 4.492660 6.144199 4.648946 6.446972 41 H 12.999039 5.794672 6.597301 6.122060 5.549824 42 H 11.818769 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145562 4.654404 5.370173 5.918745 44 H 11.027687 6.955230 4.763435 5.186011 7.107040 45 H 4.580329 6.837411 5.915426 7.075676 6.690369 46 H 4.597039 5.568319 4.474283 5.998585 3.809746 47 H 2.673509 8.950708 7.707141 9.120096 8.182308 48 H 2.674384 8.044793 6.687068 8.335567 6.072944 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415593 0.000000 40 H 4.946925 6.145435 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346116 4.635669 43 H 6.816070 5.598816 6.649556 8.330700 9.346441 44 H 7.242014 8.324911 3.666386 4.653246 7.098186 45 H 7.995427 6.727322 7.455618 9.302925 11.180920 46 H 5.518181 4.924207 4.365676 5.997820 9.479395 47 H 9.726724 8.522555 8.817004 10.741564 13.283004 48 H 7.835613 7.201638 6.436602 8.065912 11.908717 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472028 7.596056 0.000000 44 H 5.778467 4.165007 9.283895 0.000000 45 H 11.649233 9.215947 2.257415 10.094351 0.000000 46 H 8.466166 7.973086 4.789492 7.416519 4.295727 47 H 13.195581 11.109063 4.704662 11.264558 2.453956 48 H 10.508257 10.124961 6.341300 8.959987 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5477617547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 873. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 873. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3361 2813. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000428 -0.000002596 -0.000001461 2 9 0.000000360 -0.000001860 -0.000000340 3 9 -0.000000289 0.000001106 0.000000308 4 8 -0.000000250 0.000001249 0.000000529 5 7 0.000000079 -0.000000681 0.000002299 6 7 0.000000401 -0.000000181 -0.000000953 7 7 -0.000000302 0.000000253 0.000003282 8 7 -0.000000134 -0.000000709 0.000004451 9 7 -0.000000244 0.000001989 -0.000000642 10 6 -0.000000086 0.000000100 0.000000134 11 6 0.000000000 -0.000000325 -0.000001336 12 6 0.000000106 -0.000000975 0.000001151 13 6 -0.000000127 0.000000299 0.000000184 14 6 -0.000000086 0.000000858 -0.000002243 15 6 0.000000413 -0.000000781 -0.000001553 16 6 0.000000228 -0.000000602 -0.000000081 17 6 -0.000000290 0.000001570 0.000000559 18 6 0.000000081 -0.000000911 -0.000001636 19 6 0.000000071 -0.000000408 0.000000039 20 6 -0.000000313 0.000001882 0.000000520 21 6 0.000000292 -0.000001692 0.000003312 22 6 0.000000643 -0.000002172 -0.000001895 23 6 -0.000000145 0.000000881 0.000000253 24 6 0.000000089 -0.000000380 -0.000001152 25 6 -0.000000004 0.000000081 0.000004101 26 6 -0.000000032 -0.000001077 -0.000001583 27 6 -0.000000218 0.000000867 -0.000000526 28 6 0.000000106 -0.000000564 -0.000001050 29 6 -0.000000547 0.000001551 -0.000000750 30 6 -0.000000089 0.000000853 -0.000000899 31 6 -0.000000165 0.000001476 -0.000000765 32 1 0.000000242 -0.000001108 -0.000001566 33 1 0.000000182 -0.000001203 0.000001162 34 1 0.000000353 -0.000002019 0.000000850 35 1 -0.000000229 0.000001647 -0.000001943 36 1 -0.000000153 0.000001253 -0.000002200 37 1 0.000000026 0.000000558 -0.000003245 38 1 -0.000000275 0.000001178 0.000001483 39 1 -0.000000501 0.000002337 0.000000689 40 1 0.000000216 -0.000001178 -0.000000193 41 1 -0.000000577 0.000002838 0.000000768 42 1 0.000000316 -0.000002396 0.000002999 43 1 0.000000617 -0.000003057 -0.000001790 44 1 -0.000000405 0.000001001 0.000005004 45 1 0.000000505 -0.000002055 -0.000001824 46 1 -0.000000170 0.000001514 -0.000000590 47 1 0.000000315 -0.000001011 -0.000001500 48 1 -0.000000435 0.000002597 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005004 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000060 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -3.09D-11 DEPred=-2.66D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.74355618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70707 0.29293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 -0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27444 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 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1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06914 0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08527 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 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0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04978 0.00000 0.00001 0.00000 0.00001 -3.04977 D90 0.09236 0.00000 0.00001 0.00000 0.00001 0.09237 D91 0.09606 0.00000 0.00001 0.00000 0.00001 0.09607 D92 -3.04499 0.00000 0.00001 0.00000 0.00001 -3.04498 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 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3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00279 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000008 0.000004 NO Predicted change in Energy=-4.289327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706927 2.571207 2 9 0 -3.564561 -1.105289 1.741183 3 9 0 -7.000144 -1.093521 -1.430057 4 8 0 -0.861770 0.275462 -1.258446 5 7 0 -2.122287 2.034149 0.721335 6 7 0 1.547169 -1.025373 0.236493 7 7 0 -1.818815 2.733214 -0.392216 8 7 0 -3.501129 3.733184 0.724217 9 7 0 8.640325 0.951465 -1.672309 10 6 0 -1.551565 -0.214010 -0.138226 11 6 0 -0.886400 -1.566812 0.263286 12 6 0 -1.423446 0.801869 1.019772 13 6 0 -3.028293 -0.454905 -0.473742 14 6 0 -0.802947 -2.518207 -0.931484 15 6 0 0.476644 -1.387769 0.874403 16 6 0 -3.962203 -0.885164 0.468919 17 6 0 -3.505778 -0.253434 -1.770219 18 6 0 2.647597 -0.971241 1.061111 19 6 0 -5.297949 -1.106789 0.179789 20 6 0 -4.837874 -0.462846 -2.111776 21 6 0 -3.127330 2.640820 1.370066 22 6 0 2.399824 -1.308871 2.368515 23 6 0 -5.713311 -0.886416 -1.124667 24 6 0 3.942188 -0.567592 0.494664 25 6 0 -2.675491 3.740225 -0.346851 26 6 0 5.121657 -0.596222 1.253068 27 6 0 4.007524 -0.140536 -0.839242 28 6 0 6.330165 -0.206326 0.701542 29 6 0 5.211323 0.251002 -1.402087 30 6 0 6.381960 0.221165 -0.632882 31 6 0 7.627012 0.623732 -1.206321 32 1 0 -1.531046 -2.011382 1.027996 33 1 0 -0.364654 1.030349 1.166943 34 1 0 -1.837351 0.404593 1.946585 35 1 0 -0.144509 -2.104988 -1.696916 36 1 0 -1.793002 -2.678388 -1.366019 37 1 0 -0.405648 -3.485403 -0.612981 38 1 0 -1.054403 1.230703 -1.320779 39 1 0 -2.797415 0.069821 -2.524670 40 1 0 -5.986399 -1.439261 0.947436 41 1 0 -5.196572 -0.303481 -3.122329 42 1 0 -3.541955 2.262196 2.294058 43 1 0 3.082640 -1.341142 3.205489 44 1 0 -2.695511 4.502728 -1.113409 45 1 0 5.102686 -0.932154 2.284585 46 1 0 3.095803 -0.119783 -1.425636 47 1 0 7.237133 -0.233080 1.295981 48 1 0 5.251751 0.581452 -2.434604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602969 4.267239 6.291518 0.000000 5 N 5.065171 3.602266 6.180963 2.932817 0.000000 6 N 2.560107 5.329190 8.708536 3.119295 4.802151 7 N 5.923262 4.725793 6.524353 2.776118 1.349364 8 N 7.145691 4.944600 6.338855 4.780483 2.188135 9 N 9.346870 12.839058 15.775453 9.535097 11.078608 10 C 3.854558 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662784 2.956698 6.379164 2.404758 1.447742 13 C 5.009923 2.369911 4.134969 2.417234 2.905933 14 C 3.915650 4.094630 6.378366 2.813352 5.019602 15 C 1.747746 4.142758 7.829399 3.017737 4.299697 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654439 18 C 2.535796 6.250710 9.964928 4.387513 5.647973 19 C 6.529318 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651443 21 C 5.946720 3.789754 6.065037 4.199614 1.341273 22 C 1.711199 6.000740 10.140756 5.128640 5.859903 23 C 7.488704 3.588611 1.338692 4.990522 4.983260 24 C 3.976586 7.628512 11.122760 5.182870 6.602900 25 C 7.064454 5.350640 6.575794 4.015616 2.087523 26 C 4.701109 8.714803 12.425157 6.547437 7.725044 27 C 4.970868 8.057656 11.064629 4.904979 6.688740 28 C 6.075238 9.989724 13.528783 7.469779 8.744373 29 C 6.288259 9.419968 12.285294 6.074840 7.840304 30 C 6.762080 10.311593 13.470137 7.270894 8.800172 31 C 8.186764 11.701650 14.729315 8.496083 10.037627 32 H 2.769122 2.337696 6.065932 3.302333 4.099991 33 H 3.271473 3.889744 7.435386 2.588337 2.072547 34 H 3.395950 2.303299 6.348266 3.352709 2.058610 35 H 4.378563 4.951432 6.934985 2.524532 5.185750 36 H 4.785597 3.907399 5.443366 3.099031 5.164637 37 H 3.825288 4.602799 7.062300 3.843016 5.932343 38 H 5.198627 4.597104 6.384810 0.976462 2.440519 39 H 6.457123 4.490757 4.496051 2.322139 3.853691 40 H 6.932518 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448807 42 H 5.850990 3.412644 6.090069 4.873478 2.130943 43 H 2.446808 6.810661 11.100097 6.172399 6.682431 44 H 7.999604 6.352464 7.067400 4.610143 3.128699 45 H 4.432393 8.685991 12.661087 7.041743 7.965108 46 H 4.899609 7.440458 10.142798 3.980774 6.039650 47 H 6.775534 10.845993 14.521423 8.507406 9.647243 48 H 7.111891 9.899983 12.406595 6.233147 8.151486 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954643 2.253119 0.000000 9 N 7.606857 10.686762 12.684487 0.000000 10 C 3.225038 2.970195 4.486084 10.372384 0.000000 11 C 2.493217 4.448517 5.927835 10.042247 1.560042 12 C 3.574478 2.424895 3.605098 10.418693 1.545763 13 C 4.665268 3.410804 4.381640 11.814021 1.533405 14 C 3.019233 5.375892 7.007241 10.087756 2.549315 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292822 4.648323 12.914402 2.574927 17 C 5.491361 3.696593 4.702697 12.206112 2.546351 18 C 1.376179 5.981971 7.749319 6.861572 4.432241 19 C 6.845837 5.213174 5.191369 14.210635 3.864400 20 C 6.826388 4.720847 5.237978 13.559323 3.841438 21 C 6.047884 2.196903 1.322916 12.271417 3.592775 22 C 2.313636 6.461965 7.933932 7.770536 4.805823 23 C 7.388277 5.367057 5.445441 14.481181 4.329588 24 C 2.452005 6.698584 8.599554 5.392198 5.541379 25 C 6.393909 1.322884 1.352374 11.729523 4.116152 26 C 3.740931 7.871610 9.663120 4.830547 6.827420 27 C 2.827276 6.511874 8.592438 4.832112 5.603596 28 C 4.874850 8.731728 10.591251 3.508915 7.926344 29 C 4.211900 7.523566 9.620477 3.510231 6.895667 30 C 5.068025 8.580269 10.575984 2.591131 7.960833 31 C 6.462643 9.712689 11.714572 1.162478 9.278411 32 H 3.327777 4.960948 6.080588 10.932836 2.142672 33 H 2.957498 2.728609 4.163988 9.442310 2.158854 34 H 4.052677 3.300425 3.916868 11.098521 2.193349 35 H 2.786649 5.283345 7.156329 9.301388 2.825795 36 H 4.056752 5.498580 6.956654 11.050970 2.763861 37 H 3.253744 6.380985 7.967315 10.131022 3.498647 38 H 3.779306 1.924602 4.053504 9.705117 1.932045 39 H 5.262972 3.549462 4.946789 11.503291 2.706995 40 H 7.578350 6.047558 5.742872 15.050571 4.727331 41 H 7.568411 5.299460 5.827960 13.969150 4.711577 42 H 6.398505 3.226009 2.151714 12.878588 4.001157 43 H 3.357428 7.319025 8.674764 7.741887 5.824664 44 H 7.098061 2.102355 2.148974 11.892225 4.950476 45 H 4.104275 8.276918 9.910891 5.632043 7.117921 46 H 2.445616 5.775900 7.936419 5.652445 4.823311 47 H 5.841741 9.677764 11.461608 3.490392 8.904972 48 H 4.841547 7.667747 9.824688 3.492912 7.224349 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822153 4.485576 17 C 3.566685 3.637832 1.396221 3.624633 4.913290 18 C 3.671561 4.440610 5.902381 4.274318 2.218421 19 C 4.436255 4.400037 2.450182 4.840668 5.823003 20 C 4.740655 4.802543 2.440860 4.679554 6.165780 21 C 4.893966 2.531337 3.604573 6.108637 5.428061 22 C 3.911239 4.570746 6.186448 4.755021 2.436640 23 C 5.068375 5.084473 2.796288 5.178005 6.524047 24 C 4.936317 5.562480 7.038332 5.324950 3.581464 25 C 5.633628 3.474077 4.211851 6.558672 6.141966 26 C 6.165911 6.696824 8.332079 6.600547 4.727164 27 C 5.215393 5.817173 7.052315 5.366792 4.118165 28 C 7.356752 7.825357 9.435244 7.674168 5.974060 29 C 6.577243 7.084420 8.321743 6.637878 5.503195 30 C 7.538503 7.999552 9.435850 7.695207 6.303438 31 C 8.912710 9.321910 10.734788 9.000640 7.713839 32 H 1.094529 2.815321 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145810 2.576948 34 H 2.761203 1.090013 2.831088 4.230370 3.117164 35 H 2.163891 4.179222 3.540500 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010184 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777447 3.744239 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618064 6.463661 41 H 5.624587 5.710979 3.426277 5.385977 7.023882 42 H 5.083042 2.871313 3.912442 6.384241 5.611311 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979393 45 H 6.352763 6.870006 8.599359 6.909064 4.857619 46 H 4.561172 5.220448 6.206687 4.604007 3.709173 47 H 8.296812 8.726571 10.419218 8.650219 6.871335 48 H 7.040635 7.519279 8.571940 6.966105 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811438 0.000000 19 C 1.384533 2.782557 7.995424 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733851 4.287343 6.818520 4.491427 4.968091 22 C 6.653073 7.288291 1.372840 8.005440 8.554124 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910809 7.791057 1.469612 9.261210 9.159366 25 C 4.869839 4.320262 7.246760 5.536081 5.045461 26 C 9.122220 9.148245 2.509673 10.487173 10.513430 27 C 8.110630 7.571603 2.480084 9.410840 8.942276 28 C 10.317353 10.141873 3.778319 11.674592 11.519794 29 C 9.431071 8.739440 3.759510 10.714043 10.099484 30 C 10.461340 9.964242 4.270469 11.783215 11.337533 31 C 11.806486 11.181521 5.699102 13.113757 12.544875 32 H 2.737053 3.849669 4.306280 3.965766 4.815729 33 H 4.135068 4.487947 3.618179 5.466190 5.743633 34 H 2.891706 4.126896 4.774070 4.169122 5.121121 35 H 4.555612 3.838196 4.085089 5.574618 4.989630 36 H 3.359774 2.996228 5.340808 4.140543 3.838753 37 H 4.536610 4.625540 4.294870 5.497353 5.570175 38 H 4.016866 2.900671 4.922069 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662460 4.779963 7.091250 4.347840 5.340097 43 H 7.571430 8.327546 2.219110 8.913140 9.580149 44 H 5.756531 4.869190 7.952463 6.317573 5.499398 45 H 9.245057 9.539798 2.743334 10.612911 10.879475 46 H 7.347830 6.611919 2.666417 8.602712 7.970678 47 H 11.248750 11.171935 4.654448 12.614973 12.548761 48 H 9.771303 8.822288 4.627364 10.999154 10.148661 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035114 8.843288 0.000000 24 C 7.812702 2.537656 9.795537 0.000000 25 C 2.088218 7.656723 5.589200 7.940976 0.000000 26 C 8.862162 3.026626 11.096593 1.402549 9.064217 27 C 7.970140 3.773515 9.753587 1.402124 7.743736 28 C 9.899363 4.409307 12.200118 2.423994 9.888186 29 C 9.106547 4.955317 10.987188 2.424555 8.688499 30 C 10.014646 5.216014 12.155829 2.801069 9.721266 31 C 11.241099 6.621020 13.425775 4.229720 10.797814 32 H 4.930327 4.212155 4.836409 5.685531 6.023367 33 H 3.204256 3.815503 6.126467 4.642656 3.869750 34 H 2.645209 4.589950 5.111003 6.037904 4.133856 35 H 6.389546 4.861601 5.729219 4.885458 6.511149 36 H 6.128667 5.779455 4.317203 6.388270 6.558665 37 H 6.990753 4.636517 5.931934 5.352026 7.578437 38 H 3.677785 5.656148 5.121140 5.612096 3.142318 39 H 4.678445 7.270168 3.372959 7.412484 4.269617 40 H 4.999995 8.506774 2.161903 9.977056 6.282067 41 H 5.756065 9.426845 2.144175 9.832055 5.514589 42 H 1.081217 6.932734 5.129934 8.201092 3.147972 43 H 7.601877 1.080651 9.814571 2.947164 8.461412 44 H 3.133818 8.477082 6.176578 8.506062 1.081399 45 H 9.018629 2.730280 11.340674 2.164135 9.447519 46 H 7.359638 4.036570 8.847531 2.145799 7.026469 47 H 10.755785 5.070229 13.190921 3.407444 10.804914 48 H 9.430033 5.897183 11.140160 3.408206 8.785086 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805277 6.136970 8.072387 7.515532 8.387994 33 H 5.723003 4.950929 6.823970 6.188603 7.029292 34 H 7.064729 6.497736 8.284424 7.805190 8.616517 35 H 6.221839 4.672693 7.160930 5.858545 7.009847 36 H 7.681636 6.353289 8.739092 7.592311 8.704877 37 H 6.510039 5.542149 7.606017 6.792185 7.733735 38 H 6.935853 5.266430 7.790166 6.342377 7.536038 39 H 8.799239 7.013709 9.684906 8.089060 9.373510 40 H 11.144193 10.235107 12.380563 11.565735 12.578979 41 H 11.211407 9.484431 12.144838 10.563662 11.854745 42 H 9.182178 8.519703 10.299925 9.712171 10.545941 43 H 2.919665 4.319342 4.254877 5.319396 5.297113 44 H 9.628479 8.158784 10.340796 8.982122 10.048043 45 H 1.085005 3.403576 2.130623 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346523 3.260660 0.000000 34 H 9.978127 2.602799 1.779958 0.000000 35 H 8.251251 3.058822 4.252116 4.736962 0.000000 36 H 9.983294 2.498965 4.712833 4.525492 1.776459 37 H 9.042161 2.476300 4.854052 4.871675 1.774444 38 H 8.703361 4.031756 2.589335 3.459933 3.477962 39 H 10.522050 4.307730 4.524262 4.585402 3.528864 40 H 13.936268 4.492659 6.144198 4.648945 6.446974 41 H 12.999043 5.794670 6.597301 6.122060 5.549826 42 H 11.818758 4.889800 3.589301 2.545015 6.822229 43 H 6.631449 5.145561 4.654405 5.370172 5.918744 44 H 11.027680 6.955230 4.763435 5.186011 7.107039 45 H 4.580330 6.837408 5.915434 7.075681 6.690362 46 H 4.597039 5.568321 4.474263 5.998571 3.809758 47 H 2.673509 8.950706 7.707145 9.120098 8.182305 48 H 2.674384 8.044795 6.687052 8.335555 6.072954 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978513 4.812849 0.000000 39 H 3.147057 4.691984 2.415593 0.000000 40 H 4.946928 6.145436 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770415 2.500501 4.298466 42 H 6.392524 7.163951 4.507654 5.346119 4.635675 43 H 6.816069 5.598815 6.649558 8.330702 9.346438 44 H 7.242013 8.324910 3.666386 4.653247 7.098187 45 H 7.995421 6.727312 7.455626 9.302929 11.180919 46 H 5.518191 4.924223 4.365664 5.997820 9.479393 47 H 9.726721 8.522550 8.817011 10.741568 13.283003 48 H 7.835622 7.201652 6.436592 8.065913 11.908715 41 42 43 44 45 41 H 0.000000 42 H 6.217532 0.000000 43 H 10.472028 7.596053 0.000000 44 H 5.778470 4.165007 9.283897 0.000000 45 H 11.649234 9.215953 2.257415 10.094364 0.000000 46 H 8.466168 7.973066 4.789490 7.416496 4.295726 47 H 13.195584 11.109064 4.704661 11.264567 2.453957 48 H 10.508260 10.124941 6.341298 8.959964 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625717 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5478080060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3039 2002. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2306 1783. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000594 -0.000002486 -0.000001764 2 9 0.000000368 -0.000001863 -0.000000348 3 9 -0.000000171 0.000001124 0.000000331 4 8 -0.000000267 0.000001173 0.000000524 5 7 0.000000123 -0.000000838 0.000002440 6 7 -0.000000075 -0.000000242 -0.000001202 7 7 -0.000000164 0.000000281 0.000003142 8 7 0.000000010 -0.000000853 0.000004352 9 7 -0.000000425 0.000001918 -0.000000563 10 6 0.000000039 0.000000065 0.000000162 11 6 0.000000122 -0.000000341 -0.000001256 12 6 0.000000142 -0.000001060 0.000001130 13 6 -0.000000008 0.000000339 0.000000251 14 6 -0.000000072 0.000000867 -0.000002223 15 6 0.000000166 -0.000000841 -0.000001457 16 6 0.000000078 -0.000000649 0.000000038 17 6 -0.000000361 0.000001593 0.000000407 18 6 0.000000204 -0.000000967 -0.000001305 19 6 0.000000052 -0.000000394 -0.000000068 20 6 -0.000000402 0.000001859 0.000000550 21 6 0.000000119 -0.000001453 0.000003246 22 6 0.000000489 -0.000002290 -0.000001523 23 6 -0.000000203 0.000000854 0.000000308 24 6 0.000000090 -0.000000347 -0.000001226 25 6 -0.000000260 0.000000235 0.000004298 26 6 0.000000418 -0.000001031 -0.000001399 27 6 -0.000000078 0.000000999 -0.000000929 28 6 0.000000192 -0.000000399 -0.000001457 29 6 -0.000000125 0.000001547 -0.000000576 30 6 -0.000000168 0.000000829 -0.000000885 31 6 -0.000000278 0.000001449 -0.000000707 32 1 0.000000275 -0.000001086 -0.000001598 33 1 0.000000184 -0.000001183 0.000001158 34 1 0.000000345 -0.000001997 0.000000826 35 1 -0.000000235 0.000001639 -0.000001956 36 1 -0.000000160 0.000001248 -0.000002210 37 1 0.000000017 0.000000572 -0.000003258 38 1 -0.000000301 0.000001241 0.000001487 39 1 -0.000000452 0.000002363 0.000000671 40 1 0.000000248 -0.000001173 -0.000000213 41 1 -0.000000566 0.000002846 0.000000764 42 1 0.000000341 -0.000002409 0.000002970 43 1 0.000000657 -0.000003044 -0.000001796 44 1 -0.000000376 0.000000962 0.000005015 45 1 0.000000455 -0.000002065 -0.000001738 46 1 -0.000000304 0.000001479 -0.000000627 47 1 0.000000212 -0.000001008 -0.000001496 48 1 -0.000000485 0.000002538 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005015 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000036 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.32D-11 DEPred=-4.29D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.63030553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 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0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.257895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747956 -1.706903 2.571208 2 9 0 -3.564567 -1.105313 1.741172 3 9 0 -7.000135 -1.093522 -1.430085 4 8 0 -0.861769 0.275487 -1.258428 5 7 0 -2.122306 2.034146 0.721363 6 7 0 1.547175 -1.025370 0.236490 7 7 0 -1.818829 2.733227 -0.392177 8 7 0 -3.501168 3.733166 0.724246 9 7 0 8.640341 0.951409 -1.672334 10 6 0 -1.551566 -0.214000 -0.138216 11 6 0 -0.886395 -1.566804 0.263282 12 6 0 -1.423459 0.801868 1.019792 13 6 0 -3.028292 -0.454899 -0.473743 14 6 0 -0.802939 -2.518186 -0.931496 15 6 0 0.476648 -1.387759 0.874400 16 6 0 -3.962204 -0.885174 0.468908 17 6 0 -3.505771 -0.253413 -1.770219 18 6 0 2.647602 -0.971231 1.061109 19 6 0 -5.297948 -1.106803 0.179770 20 6 0 -4.837864 -0.462828 -2.111785 21 6 0 -3.127365 2.640798 1.370087 22 6 0 2.399825 -1.308850 2.368516 23 6 0 -5.713305 -0.886414 -1.124685 24 6 0 3.942194 -0.567592 0.494660 25 6 0 -2.675515 3.740229 -0.346811 26 6 0 5.121653 -0.596156 1.253083 27 6 0 4.007545 -0.140615 -0.839271 28 6 0 6.330163 -0.206275 0.701552 29 6 0 5.211346 0.250909 -1.402121 30 6 0 6.381972 0.221136 -0.632897 31 6 0 7.627026 0.623688 -1.206341 32 1 0 -1.531038 -2.011384 1.027990 33 1 0 -0.364669 1.030354 1.166969 34 1 0 -1.837366 0.404581 1.946599 35 1 0 -0.144508 -2.104955 -1.696927 36 1 0 -1.792994 -2.678372 -1.366029 37 1 0 -0.405630 -3.485382 -0.613005 38 1 0 -1.054404 1.230729 -1.320751 39 1 0 -2.797407 0.069855 -2.524663 40 1 0 -5.986399 -1.439287 0.947409 41 1 0 -5.196558 -0.303451 -3.122338 42 1 0 -3.541998 2.262160 2.294069 43 1 0 3.082640 -1.341119 3.205491 44 1 0 -2.695534 4.502741 -1.113360 45 1 0 5.102672 -0.932020 2.284622 46 1 0 3.095833 -0.119910 -1.425681 47 1 0 7.237122 -0.232977 1.296008 48 1 0 5.251785 0.581297 -2.434657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432688 0.000000 3 F 8.741824 4.675482 0.000000 4 O 4.602955 4.267239 6.291517 0.000000 5 N 5.065153 3.602268 6.180959 2.932816 0.000000 6 N 2.560107 5.329199 8.708537 3.119298 4.802170 7 N 5.923240 4.725798 6.524354 2.776119 1.349364 8 N 7.145675 4.944597 6.338835 4.780477 2.188135 9 N 9.346871 12.839077 15.775453 9.535108 11.078658 10 C 3.854548 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361549 2.389612 3.834600 12 C 3.662767 2.956700 6.379163 2.404757 1.447742 13 C 5.009918 2.369911 4.134969 2.417233 2.905931 14 C 3.915659 4.094625 6.378362 2.813353 5.019602 15 C 1.747746 4.142764 7.829401 3.017732 4.299700 16 C 5.223074 1.351011 3.588678 3.734102 3.459970 17 C 6.249385 3.613731 3.609994 2.744524 3.654433 18 C 2.535796 6.250720 9.964930 4.387510 5.647985 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394561 4.108449 2.353275 4.133117 4.651437 21 C 5.946706 3.789750 6.065019 4.199609 1.341273 22 C 1.711199 6.000747 10.140759 5.128630 5.859898 23 C 7.488706 3.588611 1.338692 4.990521 4.983256 24 C 3.976586 7.628526 11.122761 5.182872 6.602924 25 C 7.064434 5.350642 6.575787 4.015614 2.087524 26 C 4.701110 8.714809 12.425156 6.547426 7.725034 27 C 4.970870 8.057681 11.064634 4.905003 6.688815 28 C 6.075239 9.989733 13.528781 7.469773 8.744376 29 C 6.288260 9.419994 12.285298 6.074864 7.840381 30 C 6.762082 10.311610 13.470138 7.270903 8.800214 31 C 8.186766 11.701669 14.729315 8.496094 10.037675 32 H 2.769124 2.337698 6.065939 3.302334 4.099992 33 H 3.271451 3.889747 7.435385 2.588336 2.072547 34 H 3.395937 2.303304 6.348267 3.352708 2.058611 35 H 4.378574 4.951426 6.934971 2.524530 5.185747 36 H 4.785604 3.907388 5.443361 3.099039 5.164638 37 H 3.825305 4.602799 7.062302 3.843016 5.932344 38 H 5.198607 4.597106 6.384811 0.976462 2.440517 39 H 6.457117 4.490758 4.496051 2.322138 3.853685 40 H 6.932523 2.570383 2.607622 5.836780 5.200678 41 H 8.350053 5.192312 2.596309 4.753917 5.448800 42 H 5.850980 3.412635 6.090044 4.873472 2.130944 43 H 2.446807 6.810669 11.100101 6.172387 6.682423 44 H 7.999584 6.352468 7.067395 4.610142 3.128699 45 H 4.432396 8.685989 12.661085 7.041722 7.965063 46 H 4.899611 7.440491 10.142806 3.980820 6.039762 47 H 6.775535 10.845996 14.521419 8.507392 9.647225 48 H 7.111893 9.900014 12.406600 6.233184 8.151592 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954663 2.253118 0.000000 9 N 7.606857 10.686810 12.684558 0.000000 10 C 3.225046 2.970197 4.486080 10.372399 0.000000 11 C 2.493216 4.448519 5.927833 10.042246 1.560042 12 C 3.574496 2.424895 3.605098 10.418731 1.545763 13 C 4.665272 3.410806 4.381629 11.814030 1.533404 14 C 3.019225 5.375894 7.007234 10.087738 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648313 12.914414 2.574927 17 C 5.491362 3.696592 4.702679 12.206114 2.546351 18 C 1.376179 5.981977 7.749335 6.861573 4.432244 19 C 6.845842 5.213177 5.191355 14.210644 3.864400 20 C 6.826388 4.720847 5.237957 13.559322 3.841438 21 C 6.047905 2.196903 1.322916 12.271482 3.592770 22 C 2.313635 6.461953 7.933931 7.770539 4.805819 23 C 7.388279 5.367058 5.445422 14.481183 4.329588 24 C 2.452006 6.698602 8.599585 5.392199 5.541386 25 C 6.393925 1.322884 1.352374 11.729583 4.116152 26 C 3.740933 7.871591 9.663112 4.830547 6.827416 27 C 2.827274 6.511950 8.592528 4.832112 5.603622 28 C 4.874852 8.731722 10.591259 3.508915 7.926343 29 C 4.211898 7.523645 9.620574 3.510231 6.895692 30 C 5.068025 8.580307 10.576041 2.591131 7.960846 31 C 6.462643 9.712734 11.714637 1.162478 9.278425 32 H 3.327776 4.960950 6.080586 10.932833 2.142673 33 H 2.957523 2.728606 4.163991 9.442356 2.158854 34 H 4.052696 3.300425 3.916869 11.098560 2.193349 35 H 2.786645 5.283344 7.156319 9.301372 2.825792 36 H 4.056748 5.498587 6.956647 11.050955 2.763863 37 H 3.253727 6.380986 7.967310 10.130986 3.498647 38 H 3.779311 1.924603 4.053499 9.705138 1.932045 39 H 5.262971 3.549459 4.946770 11.503289 2.706995 40 H 7.578355 6.047562 5.742860 15.050582 4.727331 41 H 7.568409 5.299458 5.827936 13.969143 4.711576 42 H 6.398528 3.226009 2.151714 12.878657 4.001150 43 H 3.357428 7.319010 8.674761 7.741892 5.824659 44 H 7.098076 2.102356 2.148974 11.892286 4.950477 45 H 4.104281 8.276863 9.910843 5.632042 7.117906 46 H 2.445610 5.776021 7.936548 5.652445 4.823353 47 H 5.841744 9.677736 11.461591 3.490393 8.904965 48 H 4.841544 7.667862 9.824822 3.492912 7.224384 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097549 1.394962 3.822148 4.485580 17 C 3.566687 3.637829 1.396221 3.624632 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218422 19 C 4.436257 4.400037 2.450183 4.840663 5.823007 20 C 4.740656 4.802541 2.440860 4.679552 6.165780 21 C 4.893963 2.531337 3.604561 6.108630 5.428066 22 C 3.911239 4.570742 6.186446 4.755026 2.436641 23 C 5.068377 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562501 7.038336 5.324943 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165914 6.696818 8.332075 6.600558 4.727166 27 C 5.215390 5.817232 7.052332 5.366759 4.118163 28 C 7.356754 7.825361 9.435243 7.674172 5.974062 29 C 6.577240 7.084479 8.321759 6.637846 5.503194 30 C 7.538502 7.999586 9.435858 7.695192 6.303438 31 C 8.912709 9.321947 10.734797 9.000624 7.713839 32 H 1.094529 2.815321 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463061 4.145814 2.576952 34 H 2.761206 1.090013 2.831089 4.230371 3.117171 35 H 2.163891 4.179222 3.540491 1.090952 2.740790 36 H 2.170751 4.235655 2.695547 1.093017 3.440418 37 H 2.163321 4.699203 4.010184 1.093050 2.718604 38 H 3.219251 2.407958 2.730384 3.777448 3.744234 39 H 3.755430 3.871271 2.129542 3.635112 4.939403 40 H 5.147265 5.084136 3.426236 5.618058 6.463665 41 H 5.624588 5.710976 3.426277 5.385976 7.023881 42 H 5.083039 2.871314 3.912426 6.384232 5.611318 43 H 4.945783 5.447440 7.187882 5.796367 3.496764 44 H 6.481319 4.457014 5.009794 7.273817 6.979393 45 H 6.352770 6.869975 8.599349 6.909094 4.857625 46 H 4.561166 5.220537 6.206715 4.603951 3.709170 47 H 8.296815 8.726560 10.419212 8.650233 6.871337 48 H 7.040630 7.519358 8.571964 6.966058 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811437 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733840 4.287327 6.818538 4.491413 4.968071 22 C 6.653076 7.288288 1.372840 8.005444 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791057 1.469612 9.261216 9.159365 25 C 4.869838 4.320254 7.246769 5.536078 5.045451 26 C 9.122221 9.148239 2.509674 10.487175 10.513425 27 C 8.110648 7.571612 2.480084 9.410853 8.942281 28 C 10.317356 10.141867 3.778319 11.674595 11.519788 29 C 9.431090 8.739449 3.759510 10.714057 10.099489 30 C 10.461351 9.964244 4.270470 11.783224 11.337532 31 C 11.806498 11.181522 5.699103 13.113766 12.544873 32 H 2.737058 3.849676 4.306280 3.965773 4.815736 33 H 4.135069 4.487945 3.618193 5.466190 5.743631 34 H 2.891708 4.126896 4.774084 4.169124 5.121121 35 H 4.555603 3.838186 4.085091 5.574607 4.989618 36 H 3.359766 2.996232 5.340807 4.140535 3.838754 37 H 4.536611 4.625542 4.294861 5.497354 5.570178 38 H 4.016867 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602252 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662444 4.779943 7.091273 4.347819 5.340073 43 H 7.571433 8.327542 2.219110 8.913145 9.580147 44 H 5.756532 4.869184 7.952470 6.317573 5.499392 45 H 9.245052 9.539787 2.743336 10.612910 10.879467 46 H 7.347855 6.611937 2.666418 8.602731 7.970689 47 H 11.248749 11.171925 4.654449 12.614972 12.548752 48 H 9.771327 8.822302 4.627364 10.999171 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866325 0.000000 23 C 5.035097 8.843290 0.000000 24 C 7.812734 2.537657 9.795539 0.000000 25 C 2.088218 7.656714 5.589194 7.940999 0.000000 26 C 8.862159 3.026626 11.096591 1.402549 9.064200 27 C 7.970224 3.773517 9.753594 1.402124 7.743821 28 C 9.899374 4.409308 12.200116 2.423994 9.888184 29 C 9.106636 4.955320 10.987195 2.424555 8.688590 30 C 10.014699 5.216016 12.155831 2.801069 9.721313 31 C 11.241159 6.621023 13.425778 4.229721 10.797869 32 H 4.930324 4.212155 4.836416 5.685530 6.023368 33 H 3.204259 3.815497 6.126466 4.642683 3.869749 34 H 2.645209 4.589950 5.111004 6.037927 4.133857 35 H 6.389538 4.861609 5.729206 4.885455 6.511143 36 H 6.128658 5.779459 4.317198 6.388265 6.558666 37 H 6.990749 4.636522 5.931936 5.352008 7.578436 38 H 3.677781 5.656133 5.121142 5.612100 3.142316 39 H 4.678429 7.270161 3.372959 7.412480 4.269607 40 H 4.999983 8.506780 2.161903 9.977064 6.282066 41 H 5.756044 9.426841 2.144175 9.832052 5.514577 42 H 1.081217 6.932742 5.129909 8.201128 3.147973 43 H 7.601878 1.080651 9.814573 2.947166 8.461401 44 H 3.133819 8.477071 6.176574 8.506083 1.081399 45 H 9.018588 2.730279 11.340671 2.164135 9.447463 46 H 7.359757 4.036574 8.847544 2.145799 7.026599 47 H 10.755774 5.070228 13.190917 3.407444 10.804887 48 H 9.430153 5.897186 11.140170 3.408207 8.785217 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805280 6.136966 8.072389 7.515527 8.387992 33 H 5.722995 4.951002 6.823975 6.188675 7.029332 34 H 7.064727 6.497792 8.284432 7.805247 8.616551 35 H 6.221855 4.672660 7.160939 5.858513 7.009835 36 H 7.681647 6.353262 8.739098 7.592283 8.704866 37 H 6.510051 5.542091 7.606018 6.792127 7.733706 38 H 6.935835 5.266473 7.790155 6.342420 7.536054 39 H 8.799229 7.013716 9.684897 8.089066 9.373508 40 H 11.144197 10.235121 12.380568 11.565749 12.578989 41 H 11.211399 9.484431 12.144829 10.563661 11.854740 42 H 9.182182 8.519786 10.299944 9.712259 10.545999 43 H 2.919664 4.319347 4.254878 5.319402 5.297118 44 H 9.628458 8.158869 10.340790 8.982216 10.048089 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346567 3.260660 0.000000 34 H 9.978164 2.602800 1.779958 0.000000 35 H 8.251237 3.058822 4.252121 4.736964 0.000000 36 H 9.983280 2.498963 4.712838 4.525492 1.776459 37 H 9.042127 2.476303 4.854055 4.871678 1.774444 38 H 8.703380 4.031756 2.589331 3.459931 3.477960 39 H 10.522049 4.307736 4.524259 4.585402 3.528855 40 H 13.936279 4.492664 6.144199 4.648947 6.446963 41 H 12.999037 5.794678 6.597298 6.122059 5.549813 42 H 11.818823 4.889795 3.589306 2.545016 6.822220 43 H 6.631454 5.145561 4.654396 5.370171 5.918753 44 H 11.027735 6.955233 4.763434 5.186012 7.107034 45 H 4.580329 6.837417 5.915394 7.075655 6.690397 46 H 4.597039 5.568313 4.474373 5.998651 3.809696 47 H 2.673509 8.950709 7.707132 9.120092 8.182323 48 H 2.674384 8.044788 6.687146 8.335628 6.072904 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812848 0.000000 39 H 3.147067 4.691987 2.415593 0.000000 40 H 4.946916 6.145436 6.049637 4.949997 0.000000 41 H 4.506565 6.274905 4.770416 2.500500 4.298466 42 H 6.392510 7.163945 4.507649 5.346101 4.635655 43 H 6.816073 5.598821 6.649542 8.330694 9.346446 44 H 7.242017 8.324910 3.666386 4.653239 7.098188 45 H 7.995449 6.727353 7.455588 9.302915 11.180920 46 H 5.518144 4.924132 4.365742 5.997837 9.479412 47 H 9.726735 8.522565 8.816987 10.741555 13.283005 48 H 7.835580 7.201572 6.436658 8.065926 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217507 0.000000 43 H 10.472025 7.596061 0.000000 44 H 5.778460 4.165007 9.283883 0.000000 45 H 11.649226 9.215921 2.257408 10.094302 0.000000 46 H 8.466173 7.973180 4.789497 7.416629 4.295727 47 H 13.195573 11.109062 4.704660 11.264534 2.453955 48 H 10.508262 10.125057 6.341305 8.960102 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473603284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1630 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2307 1072. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000378 -0.000002563 -0.000001631 2 9 0.000000396 -0.000001821 -0.000000498 3 9 -0.000000161 0.000001115 0.000000380 4 8 -0.000000114 0.000001144 0.000000439 5 7 0.000000044 -0.000000857 0.000002125 6 7 0.000000580 -0.000000050 -0.000001195 7 7 0.000000116 0.000000367 0.000003150 8 7 -0.000000021 -0.000000598 0.000004534 9 7 0.000000052 0.000002102 -0.000000752 10 6 0.000000063 0.000000158 0.000000023 11 6 -0.000000023 -0.000000363 -0.000001200 12 6 0.000000108 -0.000000927 0.000001286 13 6 -0.000000204 0.000000325 0.000000063 14 6 -0.000000046 0.000000733 -0.000002343 15 6 0.000000185 -0.000000893 -0.000001220 16 6 0.000000044 -0.000000730 0.000000183 17 6 -0.000000352 0.000001550 0.000000505 18 6 -0.000000016 -0.000000984 -0.000001626 19 6 0.000000389 -0.000000389 0.000000288 20 6 -0.000000310 0.000001877 0.000000591 21 6 0.000000133 -0.000001458 0.000003401 22 6 0.000000709 -0.000002158 -0.000001777 23 6 -0.000000378 0.000000918 -0.000000106 24 6 0.000000169 -0.000000320 -0.000001129 25 6 -0.000000400 -0.000000180 0.000004319 26 6 0.000000074 -0.000001136 -0.000001445 27 6 -0.000000196 0.000000944 -0.000000750 28 6 0.000000209 -0.000000530 -0.000001084 29 6 -0.000000417 0.000001573 -0.000000683 30 6 0.000000162 0.000000968 -0.000001076 31 6 -0.000000945 0.000001190 -0.000000440 32 1 0.000000214 -0.000001009 -0.000001605 33 1 0.000000164 -0.000001215 0.000001185 34 1 0.000000329 -0.000002034 0.000000798 35 1 -0.000000226 0.000001670 -0.000001936 36 1 -0.000000125 0.000001294 -0.000002170 37 1 -0.000000024 0.000000599 -0.000003202 38 1 -0.000000328 0.000001253 0.000001467 39 1 -0.000000476 0.000002311 0.000000744 40 1 0.000000140 -0.000001191 -0.000000220 41 1 -0.000000604 0.000002830 0.000000753 42 1 0.000000322 -0.000002393 0.000002968 43 1 0.000000623 -0.000003064 -0.000001819 44 1 -0.000000333 0.000000919 0.000004996 45 1 0.000000483 -0.000002056 -0.000001900 46 1 -0.000000173 0.000001514 -0.000000548 47 1 0.000000270 -0.000001028 -0.000001511 48 1 -0.000000483 0.000002592 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000083 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= 1.64D-11 DEPred=-1.26D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.51140250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31396 0.68604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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-0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.277981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706923 2.571206 2 9 0 -3.564562 -1.105296 1.741180 3 9 0 -7.000142 -1.093521 -1.430064 4 8 0 -0.861770 0.275469 -1.258442 5 7 0 -2.122291 2.034148 0.721343 6 7 0 1.547170 -1.025372 0.236492 7 7 0 -1.818818 2.733217 -0.392205 8 7 0 -3.501138 3.733180 0.724227 9 7 0 8.640328 0.951451 -1.672315 10 6 0 -1.551565 -0.214007 -0.138224 11 6 0 -0.886399 -1.566810 0.263284 12 6 0 -1.423449 0.801869 1.019777 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518201 -0.931488 15 6 0 0.476645 -1.387767 0.874401 16 6 0 -3.962203 -0.885167 0.468916 17 6 0 -3.505776 -0.253428 -1.770219 18 6 0 2.647598 -0.971239 1.061110 19 6 0 -5.297949 -1.106793 0.179784 20 6 0 -4.837872 -0.462841 -2.111779 21 6 0 -3.127338 2.640814 1.370073 22 6 0 2.399824 -1.308867 2.368515 23 6 0 -5.713310 -0.886415 -1.124671 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675496 3.740227 -0.346839 26 6 0 5.121655 -0.596199 1.253074 27 6 0 4.007531 -0.140561 -0.839251 28 6 0 6.330163 -0.206307 0.701546 29 6 0 5.211329 0.250974 -1.402097 30 6 0 6.381962 0.221158 -0.632886 31 6 0 7.627015 0.623721 -1.206326 32 1 0 -1.531045 -2.011383 1.027994 33 1 0 -0.364658 1.030349 1.166949 34 1 0 -1.837355 0.404589 1.946588 35 1 0 -0.144508 -2.104980 -1.696919 36 1 0 -1.793000 -2.678383 -1.366023 37 1 0 -0.405645 -3.485398 -0.612988 38 1 0 -1.054404 1.230710 -1.320772 39 1 0 -2.797413 0.069830 -2.524668 40 1 0 -5.986399 -1.439268 0.947429 41 1 0 -5.196569 -0.303472 -3.122331 42 1 0 -3.541965 2.262187 2.294062 43 1 0 3.082640 -1.341140 3.205489 44 1 0 -2.695516 4.502732 -1.113395 45 1 0 5.102681 -0.932110 2.284597 46 1 0 3.095812 -0.119824 -1.425650 47 1 0 7.237129 -0.233044 1.295991 48 1 0 5.251761 0.581403 -2.434620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602966 4.267239 6.291518 0.000000 5 N 5.065167 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119296 4.802155 7 N 5.923257 4.725795 6.524354 2.776119 1.349364 8 N 7.145687 4.944600 6.338852 4.780482 2.188135 9 N 9.346870 12.839062 15.775453 9.535099 11.078619 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662780 2.956698 6.379164 2.404758 1.447742 13 C 5.009922 2.369911 4.134969 2.417233 2.905932 14 C 3.915652 4.094628 6.378365 2.813352 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946717 3.789753 6.065034 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128638 5.859902 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628515 11.122760 5.182871 6.602905 25 C 7.064449 5.350640 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425157 6.547434 7.725038 27 C 4.970869 8.057662 11.064631 4.904986 6.688761 28 C 6.075239 9.989725 13.528782 7.469777 8.744371 29 C 6.288259 9.419975 12.285295 6.074847 7.840325 30 C 6.762081 10.311596 13.470137 7.270896 8.800182 31 C 8.186765 11.701653 14.729315 8.496085 10.037638 32 H 2.769123 2.337696 6.065933 3.302333 4.099991 33 H 3.271468 3.889744 7.435385 2.588337 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934982 2.524532 5.185749 36 H 4.785599 3.907396 5.443365 3.099032 5.164637 37 H 3.825292 4.602798 7.062300 3.843017 5.932343 38 H 5.198623 4.597104 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850987 3.412643 6.090064 4.873477 2.130944 43 H 2.446808 6.810663 11.100098 6.172396 6.682429 44 H 7.999599 6.352465 7.067399 4.610143 3.128699 45 H 4.432394 8.685989 12.661086 7.041736 7.965091 46 H 4.899610 7.440467 10.142800 3.980788 6.039684 47 H 6.775534 10.845992 14.521421 8.507401 9.647234 48 H 7.111892 9.899991 12.406597 6.233158 8.151517 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686773 12.684503 0.000000 10 C 3.225040 2.970196 4.486083 10.372387 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574482 2.424895 3.605098 10.418702 1.545763 13 C 4.665268 3.410804 4.381638 11.814023 1.533405 14 C 3.019231 5.375892 7.007239 10.087752 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648321 12.914404 2.574927 17 C 5.491362 3.696593 4.702693 12.206112 2.546351 18 C 1.376179 5.981972 7.749322 6.861572 4.432242 19 C 6.845838 5.213175 5.191366 14.210637 3.864400 20 C 6.826388 4.720848 5.237974 13.559323 3.841438 21 C 6.047889 2.196903 1.322916 12.271432 3.592774 22 C 2.313636 6.461962 7.933932 7.770537 4.805822 23 C 7.388277 5.367058 5.445437 14.481181 4.329588 24 C 2.452006 6.698588 8.599561 5.392198 5.541381 25 C 6.393912 1.322884 1.352374 11.729537 4.116152 26 C 3.740932 7.871602 9.663113 4.830547 6.827418 27 C 2.827276 6.511896 8.592464 4.832112 5.603604 28 C 4.874851 8.731723 10.591249 3.508915 7.926343 29 C 4.211899 7.523589 9.620504 3.510231 6.895674 30 C 5.068025 8.580278 10.575997 2.591131 7.960836 31 C 6.462643 9.712699 11.714587 1.162478 9.278414 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957504 2.728608 4.163989 9.442321 2.158854 34 H 4.052682 3.300425 3.916868 11.098530 2.193349 35 H 2.786648 5.283346 7.156327 9.301383 2.825795 36 H 4.056751 5.498582 6.956653 11.050966 2.763861 37 H 3.253740 6.380985 7.967314 10.131014 3.498647 38 H 3.779307 1.924603 4.053503 9.705122 1.932045 39 H 5.262972 3.549462 4.946785 11.503290 2.706995 40 H 7.578351 6.047560 5.742870 15.050573 4.727331 41 H 7.568411 5.299460 5.827955 13.969148 4.711577 42 H 6.398510 3.226009 2.151714 12.878604 4.001155 43 H 3.357428 7.319022 8.674763 7.741889 5.824663 44 H 7.098064 2.102355 2.148974 11.892239 4.950476 45 H 4.104278 8.276898 9.910872 5.632042 7.117916 46 H 2.445614 5.775937 7.936458 5.652445 4.823324 47 H 5.841742 9.677752 11.461597 3.490392 8.904969 48 H 4.841546 7.667781 9.824727 3.492912 7.224359 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822152 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440612 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840667 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165780 21 C 4.893965 2.531337 3.604571 6.108635 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562485 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165912 6.696820 8.332077 6.600552 4.727165 27 C 5.215392 5.817190 7.052320 5.366783 4.118165 28 C 7.356753 7.825356 9.435243 7.674170 5.974061 29 C 6.577242 7.084437 8.321747 6.637869 5.503195 30 C 7.538503 7.999560 9.435851 7.695203 6.303438 31 C 8.912710 9.321919 10.734789 9.000636 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761204 1.090013 2.831088 4.230370 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695548 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777447 3.744238 39 H 3.755429 3.871273 2.129542 3.635111 4.939405 40 H 5.147264 5.084136 3.426236 5.618062 6.463662 41 H 5.624587 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611312 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979393 45 H 6.352766 6.869995 8.599355 6.909075 4.857622 46 H 4.561170 5.220475 6.206696 4.603989 3.709172 47 H 8.296813 8.726565 10.419216 8.650225 6.871336 48 H 7.040633 7.519302 8.571947 6.966091 6.134248 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287340 6.818524 4.491425 4.968087 22 C 6.653074 7.288291 1.372840 8.005440 8.554123 23 C 2.367677 2.385500 8.642315 1.386613 1.385708 24 C 7.910811 7.791057 1.469612 9.261211 9.159366 25 C 4.869839 4.320261 7.246762 5.536080 5.045459 26 C 9.122219 9.148243 2.509674 10.487173 10.513429 27 C 8.110635 7.571606 2.480084 9.410844 8.942278 28 C 10.317353 10.141871 3.778319 11.674592 11.519792 29 C 9.431076 8.739443 3.759510 10.714047 10.099486 30 C 10.461342 9.964243 4.270470 11.783217 11.337533 31 C 11.806488 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815730 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126896 4.774073 4.169122 5.121120 35 H 4.555610 3.838195 4.085089 5.574616 4.989628 36 H 3.359772 2.996228 5.340807 4.140541 3.838753 37 H 4.536609 4.625541 4.294868 5.497352 5.570176 38 H 4.016866 2.900671 4.922069 5.071810 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662457 4.779959 7.091255 4.347835 5.340092 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756531 4.869188 7.952465 6.317573 5.499397 45 H 9.245055 9.539795 2.743335 10.612910 10.879473 46 H 7.347837 6.611925 2.666417 8.602717 7.970682 47 H 11.248749 11.171932 4.654449 12.614972 12.548758 48 H 9.771310 8.822292 4.627364 10.999159 10.148663 21 22 23 24 25 21 C 0.000000 22 C 6.866323 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812709 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589199 7.940981 0.000000 26 C 8.862157 3.026626 11.096592 1.402549 9.064208 27 C 7.970164 3.773516 9.753589 1.402124 7.743761 28 C 9.899362 4.409307 12.200117 2.423994 9.888182 29 C 9.106571 4.955318 10.987190 2.424555 8.688525 30 C 10.014658 5.216015 12.155829 2.801069 9.721277 31 C 11.241112 6.621020 13.425776 4.229720 10.797826 32 H 4.930326 4.212155 4.836410 5.685531 6.023367 33 H 3.204257 3.815502 6.126466 4.642662 3.869750 34 H 2.645209 4.589950 5.111003 6.037910 4.133856 35 H 6.389544 4.861602 5.729216 4.885457 6.511148 36 H 6.128665 5.779456 4.317202 6.388269 6.558665 37 H 6.990752 4.636518 5.931934 5.352022 7.578437 38 H 3.677785 5.656145 5.121140 5.612097 3.142318 39 H 4.678442 7.270166 3.372959 7.412483 4.269615 40 H 4.999993 8.506775 2.161903 9.977058 6.282067 41 H 5.756061 9.426844 2.144175 9.832055 5.514587 42 H 1.081217 6.932736 5.129929 8.201100 3.147972 43 H 7.601878 1.080651 9.814571 2.947164 8.461410 44 H 3.133818 8.477079 6.176577 8.506066 1.081398 45 H 9.018612 2.730280 11.340673 2.164135 9.447498 46 H 7.359674 4.036572 8.847535 2.145799 7.026509 47 H 10.755776 5.070229 13.190919 3.407444 10.804901 48 H 9.430067 5.897184 11.140163 3.408206 8.785124 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805278 6.136969 8.072388 7.515531 8.387994 33 H 5.722998 4.950950 6.823969 6.188623 7.029302 34 H 7.064726 6.497752 8.284424 7.805206 8.616526 35 H 6.221845 4.672682 7.160933 5.858535 7.009843 36 H 7.681641 6.353281 8.739095 7.592302 8.704874 37 H 6.510046 5.542133 7.606020 6.792169 7.733729 38 H 6.935847 5.266443 7.790162 6.342390 7.536042 39 H 8.799237 7.013712 9.684904 8.089062 9.373509 40 H 11.144193 10.235111 12.380564 11.565739 12.578981 41 H 11.211405 9.484432 12.144836 10.563662 11.854744 42 H 9.182175 8.519726 10.299926 9.712195 10.545954 43 H 2.919665 4.319344 4.254877 5.319398 5.297115 44 H 9.628470 8.158809 10.340790 8.982149 10.048053 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346533 3.260660 0.000000 34 H 9.978136 2.602799 1.779958 0.000000 35 H 8.251246 3.058822 4.252117 4.736962 0.000000 36 H 9.983290 2.498965 4.712834 4.525492 1.776459 37 H 9.042153 2.476301 4.854053 4.871675 1.774444 38 H 8.703365 4.031756 2.589335 3.459933 3.477962 39 H 10.522049 4.307731 4.524261 4.585402 3.528863 40 H 13.936270 4.492660 6.144198 4.648945 6.446971 41 H 12.999041 5.794672 6.597301 6.122059 5.549824 42 H 11.818773 4.889798 3.589302 2.545015 6.822227 43 H 6.631450 5.145561 4.654403 5.370173 5.918746 44 H 11.027693 6.955230 4.763435 5.186011 7.107038 45 H 4.580329 6.837412 5.915419 7.075671 6.690373 46 H 4.597038 5.568318 4.474296 5.998595 3.809738 47 H 2.673509 8.950708 7.707138 9.120094 8.182311 48 H 2.674384 8.044793 6.687079 8.335576 6.072938 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812849 0.000000 39 H 3.147059 4.691985 2.415593 0.000000 40 H 4.946925 6.145435 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392521 7.163949 4.507653 5.346115 4.635671 43 H 6.816070 5.598816 6.649555 8.330700 9.346440 44 H 7.242014 8.324910 3.666386 4.653245 7.098187 45 H 7.995431 6.727328 7.455614 9.302925 11.180918 46 H 5.518175 4.924196 4.365688 5.997826 9.479399 47 H 9.726727 8.522558 8.817003 10.741564 13.283002 48 H 7.835609 7.201629 6.436612 8.065917 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217527 0.000000 43 H 10.472028 7.596055 0.000000 44 H 5.778468 4.165007 9.283894 0.000000 45 H 11.649232 9.215939 2.257413 10.094342 0.000000 46 H 8.466170 7.973100 4.789492 7.416536 4.295727 47 H 13.195581 11.109058 4.704661 11.264552 2.453956 48 H 10.508261 10.124974 6.341301 8.960004 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476845346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1626 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3375 2811. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000002484 -0.000001800 2 9 0.000000381 -0.000001871 -0.000000280 3 9 -0.000000190 0.000001121 0.000000326 4 8 -0.000000241 0.000001139 0.000000519 5 7 -0.000000044 -0.000000802 0.000002616 6 7 -0.000000070 -0.000000203 -0.000001317 7 7 -0.000000091 0.000000265 0.000003048 8 7 0.000000009 -0.000000974 0.000004447 9 7 -0.000000442 0.000001910 -0.000000553 10 6 -0.000000013 0.000000023 0.000000199 11 6 0.000000120 -0.000000298 -0.000001274 12 6 0.000000185 -0.000001099 0.000001125 13 6 -0.000000049 0.000000334 0.000000221 14 6 -0.000000072 0.000000865 -0.000002233 15 6 0.000000225 -0.000000866 -0.000001326 16 6 0.000000023 -0.000000628 -0.000000147 17 6 -0.000000297 0.000001588 0.000000520 18 6 0.000000184 -0.000001000 -0.000001289 19 6 0.000000097 -0.000000386 -0.000000050 20 6 -0.000000445 0.000001851 0.000000547 21 6 0.000000165 -0.000001463 0.000003224 22 6 0.000000433 -0.000002287 -0.000001485 23 6 -0.000000170 0.000000849 0.000000357 24 6 0.000000129 -0.000000344 -0.000001216 25 6 -0.000000269 0.000000328 0.000004256 26 6 0.000000454 -0.000001032 -0.000001359 27 6 -0.000000136 0.000001005 -0.000000992 28 6 0.000000156 -0.000000402 -0.000001442 29 6 -0.000000104 0.000001544 -0.000000581 30 6 -0.000000156 0.000000831 -0.000000870 31 6 -0.000000232 0.000001461 -0.000000736 32 1 0.000000294 -0.000001078 -0.000001614 33 1 0.000000174 -0.000001166 0.000001170 34 1 0.000000358 -0.000001982 0.000000803 35 1 -0.000000243 0.000001631 -0.000001948 36 1 -0.000000147 0.000001252 -0.000002203 37 1 0.000000015 0.000000568 -0.000003259 38 1 -0.000000296 0.000001271 0.000001483 39 1 -0.000000459 0.000002358 0.000000664 40 1 0.000000247 -0.000001174 -0.000000223 41 1 -0.000000571 0.000002850 0.000000742 42 1 0.000000366 -0.000002382 0.000002907 43 1 0.000000668 -0.000003039 -0.000001805 44 1 -0.000000369 0.000000975 0.000004987 45 1 0.000000431 -0.000002061 -0.000001749 46 1 -0.000000309 0.000001472 -0.000000614 47 1 0.000000210 -0.000001008 -0.000001483 48 1 -0.000000503 0.000002537 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001362 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 0.000000040 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= -2.91D-11 DEPred=-3.28D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.43215086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63015 0.36985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 0.00000 2.09431 A54 1.92739 0.00000 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2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 -0.00000 0.00000 3.12413 D3 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00000 0.00000 3.13353 D5 -2.80512 0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 -0.00000 0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 0.00000 -0.00000 -0.98874 D11 1.09639 0.00000 -0.00000 0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 -0.00000 0.00000 -0.00000 -3.12599 D13 2.10486 -0.00000 -0.00000 0.00000 -0.00000 2.10486 D14 -2.09319 0.00000 -0.00000 0.00000 -0.00000 -2.09319 D15 -0.03239 -0.00000 -0.00000 0.00000 -0.00000 -0.03240 D16 -0.00604 0.00000 -0.00000 0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 -0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 -0.00000 0.00000 -0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.435526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706917 2.571206 2 9 0 -3.564563 -1.105302 1.741176 3 9 0 -7.000140 -1.093522 -1.430071 4 8 0 -0.861770 0.275475 -1.258438 5 7 0 -2.122296 2.034147 0.721350 6 7 0 1.547171 -1.025371 0.236490 7 7 0 -1.818823 2.733220 -0.392195 8 7 0 -3.501146 3.733177 0.724236 9 7 0 8.640333 0.951437 -1.672320 10 6 0 -1.551565 -0.214005 -0.138222 11 6 0 -0.886398 -1.566808 0.263283 12 6 0 -1.423452 0.801868 1.019782 13 6 0 -3.028293 -0.454901 -0.473743 14 6 0 -0.802943 -2.518196 -0.931491 15 6 0 0.476646 -1.387765 0.874400 16 6 0 -3.962203 -0.885169 0.468913 17 6 0 -3.505775 -0.253423 -1.770219 18 6 0 2.647599 -0.971236 1.061110 19 6 0 -5.297948 -1.106796 0.179779 20 6 0 -4.837870 -0.462836 -2.111781 21 6 0 -3.127345 2.640810 1.370080 22 6 0 2.399824 -1.308862 2.368515 23 6 0 -5.713308 -0.886415 -1.124676 24 6 0 3.942191 -0.567592 0.494662 25 6 0 -2.675503 3.740228 -0.346828 26 6 0 5.121653 -0.596181 1.253078 27 6 0 4.007536 -0.140582 -0.839259 28 6 0 6.330162 -0.206293 0.701549 29 6 0 5.211335 0.250949 -1.402106 30 6 0 6.381965 0.221150 -0.632889 31 6 0 7.627019 0.623710 -1.206331 32 1 0 -1.531043 -2.011383 1.027991 33 1 0 -0.364661 1.030350 1.166956 34 1 0 -1.837358 0.404586 1.946591 35 1 0 -0.144507 -2.104972 -1.696922 36 1 0 -1.792998 -2.678378 -1.366026 37 1 0 -0.405641 -3.485393 -0.612994 38 1 0 -1.054405 1.230716 -1.320766 39 1 0 -2.797411 0.069839 -2.524667 40 1 0 -5.986399 -1.439274 0.947422 41 1 0 -5.196566 -0.303465 -3.122334 42 1 0 -3.541972 2.262179 2.294068 43 1 0 3.082640 -1.341134 3.205489 44 1 0 -2.695523 4.502735 -1.113382 45 1 0 5.102677 -0.932074 2.284607 46 1 0 3.095820 -0.119859 -1.425662 47 1 0 7.237125 -0.233016 1.295999 48 1 0 5.251771 0.581362 -2.434635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602963 4.267239 6.291518 0.000000 5 N 5.065162 3.602266 6.180962 2.932817 0.000000 6 N 2.560107 5.329193 8.708536 3.119296 4.802159 7 N 5.923252 4.725795 6.524353 2.776119 1.349364 8 N 7.145682 4.944599 6.338849 4.780482 2.188135 9 N 9.346870 12.839066 15.775453 9.535102 11.078632 10 C 3.854553 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389612 3.834599 12 C 3.662776 2.956699 6.379164 2.404758 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905932 14 C 3.915654 4.094627 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829399 3.017735 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249387 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387512 5.647979 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946712 3.789753 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128636 5.859900 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628518 11.122760 5.182871 6.602911 25 C 7.064444 5.350640 6.575792 4.015616 2.087523 26 C 4.701109 8.714804 12.425156 6.547431 7.725035 27 C 4.970869 8.057668 11.064632 4.904993 6.688781 28 C 6.075239 9.989727 13.528782 7.469775 8.744370 29 C 6.288260 9.419981 12.285297 6.074854 7.840345 30 C 6.762081 10.311600 13.470138 7.270898 8.800192 31 C 8.186765 11.701658 14.729315 8.496088 10.037650 32 H 2.769123 2.337696 6.065935 3.302333 4.099991 33 H 3.271462 3.889745 7.435385 2.588337 2.072547 34 H 3.395944 2.303300 6.348266 3.352709 2.058610 35 H 4.378567 4.951429 6.934980 2.524532 5.185750 36 H 4.785601 3.907393 5.443363 3.099034 5.164637 37 H 3.825296 4.602797 7.062300 3.843017 5.932343 38 H 5.198619 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850983 3.412642 6.090062 4.873477 2.130943 43 H 2.446807 6.810664 11.100098 6.172394 6.682427 44 H 7.999594 6.352465 7.067398 4.610143 3.128699 45 H 4.432395 8.685987 12.661085 7.041730 7.965078 46 H 4.899610 7.440475 10.142803 3.980800 6.039714 47 H 6.775534 10.845992 14.521420 8.507397 9.647228 48 H 7.111892 9.899999 12.406599 6.233168 8.151545 6 7 8 9 10 6 N 0.000000 7 N 5.084503 0.000000 8 N 6.954652 2.253119 0.000000 9 N 7.606857 10.686786 12.684521 0.000000 10 C 3.225042 2.970196 4.486083 10.372391 0.000000 11 C 2.493217 4.448517 5.927834 10.042246 1.560042 12 C 3.574486 2.424895 3.605097 10.418711 1.545763 13 C 4.665269 3.410804 4.381637 11.814025 1.533405 14 C 3.019229 5.375893 7.007239 10.087747 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516057 4.292823 4.648320 12.914407 2.574927 17 C 5.491362 3.696592 4.702691 12.206113 2.546351 18 C 1.376179 5.981974 7.749325 6.861572 4.432243 19 C 6.845839 5.213175 5.191365 14.210639 3.864400 20 C 6.826388 4.720847 5.237972 13.559323 3.841438 21 C 6.047893 2.196903 1.322916 12.271448 3.592774 22 C 2.313636 6.461960 7.933930 7.770537 4.805821 23 C 7.388278 5.367057 5.445435 14.481182 4.329588 24 C 2.452006 6.698593 8.599568 5.392198 5.541382 25 C 6.393917 1.322884 1.352374 11.729553 4.116152 26 C 3.740932 7.871597 9.663109 4.830547 6.827417 27 C 2.827275 6.511917 8.592487 4.832112 5.603611 28 C 4.874851 8.731722 10.591249 3.508915 7.926342 29 C 4.211899 7.523610 9.620529 3.510231 6.895681 30 C 5.068025 8.580289 10.576011 2.591130 7.960840 31 C 6.462642 9.712712 11.714603 1.162478 9.278417 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957509 2.728608 4.163989 9.442332 2.158854 34 H 4.052686 3.300425 3.916868 11.098539 2.193349 35 H 2.786646 5.283346 7.156327 9.301379 2.825795 36 H 4.056750 5.498583 6.956652 11.050962 2.763861 37 H 3.253737 6.380986 7.967313 10.131006 3.498647 38 H 3.779309 1.924603 4.053503 9.705128 1.932045 39 H 5.262972 3.549461 4.946783 11.503291 2.706995 40 H 7.578352 6.047560 5.742869 15.050576 4.727331 41 H 7.568411 5.299459 5.827952 13.969148 4.711577 42 H 6.398515 3.226009 2.151714 12.878619 4.001155 43 H 3.357428 7.319019 8.674761 7.741890 5.824662 44 H 7.098068 2.102355 2.148974 11.892256 4.950476 45 H 4.104279 8.276884 9.910857 5.632042 7.117911 46 H 2.445612 5.775970 7.936492 5.652445 4.823335 47 H 5.841743 9.677745 11.461591 3.490392 8.904966 48 H 4.841545 7.667812 9.824762 3.492912 7.224368 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440615 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740655 4.802542 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570744 6.186447 4.755023 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562490 7.038334 5.324947 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165913 6.696818 8.332076 6.600555 4.727166 27 C 5.215391 5.817205 7.052325 5.366774 4.118164 28 C 7.356753 7.825356 9.435242 7.674172 5.974061 29 C 6.577242 7.084452 8.321752 6.637860 5.503194 30 C 7.538503 7.999569 9.435854 7.695199 6.303438 31 C 8.912709 9.321928 10.734792 9.000632 7.713838 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145811 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624587 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611313 43 H 4.945783 5.447444 7.187883 5.796364 3.496764 44 H 6.481319 4.457013 5.009794 7.273817 6.979393 45 H 6.352767 6.869985 8.599352 6.909083 4.857623 46 H 4.561168 5.220498 6.206703 4.603975 3.709171 47 H 8.296814 8.726561 10.419214 8.650229 6.871337 48 H 7.040632 7.519323 8.571953 6.966079 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733848 4.287338 6.818527 4.491423 4.968085 22 C 6.653074 7.288290 1.372840 8.005441 8.554123 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261212 9.159366 25 C 4.869839 4.320259 7.246764 5.536080 5.045457 26 C 9.122219 9.148242 2.509674 10.487173 10.513427 27 C 8.110639 7.571609 2.480084 9.410847 8.942280 28 C 10.317353 10.141870 3.778319 11.674592 11.519791 29 C 9.431081 8.739446 3.759510 10.714050 10.099488 30 C 10.461345 9.964244 4.270470 11.783219 11.337533 31 C 11.806491 11.181522 5.699102 13.113761 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466190 5.743632 34 H 2.891707 4.126896 4.774076 4.169122 5.121120 35 H 4.555608 3.838193 4.085089 5.574614 4.989626 36 H 3.359770 2.996229 5.340807 4.140539 3.838753 37 H 4.536609 4.625541 4.294867 5.497352 5.570176 38 H 4.016866 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662456 4.779957 7.091259 4.347834 5.340090 43 H 7.571431 8.327545 2.219110 8.913142 9.580148 44 H 5.756531 4.869187 7.952467 6.317573 5.499396 45 H 9.245053 9.539792 2.743335 10.612909 10.879471 46 H 7.347844 6.611930 2.666417 8.602722 7.970686 47 H 11.248748 11.171929 4.654449 12.614971 12.548756 48 H 9.771316 8.822296 4.627364 10.999163 10.148666 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812716 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589198 7.940987 0.000000 26 C 8.862154 3.026626 11.096591 1.402549 9.064203 27 C 7.970185 3.773516 9.753591 1.402124 7.743783 28 C 9.899362 4.409307 12.200117 2.423994 9.888181 29 C 9.106594 4.955319 10.987193 2.424555 8.688549 30 C 10.014671 5.216015 12.155830 2.801069 9.721289 31 C 11.241127 6.621021 13.425776 4.229720 10.797841 32 H 4.930325 4.212155 4.836411 5.685531 6.023366 33 H 3.204257 3.815500 6.126466 4.642669 3.869750 34 H 2.645209 4.589950 5.111003 6.037915 4.133856 35 H 6.389544 4.861603 5.729214 4.885456 6.511148 36 H 6.128664 5.779457 4.317200 6.388268 6.558665 37 H 6.990752 4.636520 5.931933 5.352019 7.578437 38 H 3.677785 5.656142 5.121140 5.612099 3.142318 39 H 4.678440 7.270165 3.372959 7.412483 4.269614 40 H 4.999991 8.506776 2.161903 9.977059 6.282067 41 H 5.756059 9.426843 2.144175 9.832054 5.514585 42 H 1.081217 6.932735 5.129927 8.201107 3.147972 43 H 7.601877 1.080651 9.814571 2.947165 8.461407 44 H 3.133818 8.477076 6.176576 8.506072 1.081399 45 H 9.018599 2.730279 11.340672 2.164135 9.447483 46 H 7.359705 4.036573 8.847539 2.145799 7.026544 47 H 10.755771 5.070228 13.190918 3.407444 10.804894 48 H 9.430099 5.897185 11.140167 3.408206 8.785160 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136968 8.072389 7.515530 8.387993 33 H 5.722995 4.950969 6.823969 6.188642 7.029312 34 H 7.064725 6.497766 8.284425 7.805220 8.616534 35 H 6.221848 4.672673 7.160935 5.858526 7.009840 36 H 7.681644 6.353273 8.739096 7.592295 8.704871 37 H 6.510050 5.542119 7.606022 6.792155 7.733723 38 H 6.935843 5.266455 7.790159 6.342402 7.536047 39 H 8.799234 7.013714 9.684902 8.089065 9.373509 40 H 11.144194 10.235114 12.380564 11.565742 12.578984 41 H 11.211403 9.484432 12.144834 10.563663 11.854744 42 H 9.182172 8.519746 10.299928 9.712216 10.545967 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628464 8.158832 10.340789 8.982174 10.048066 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346544 3.260659 0.000000 34 H 9.978144 2.602798 1.779958 0.000000 35 H 8.251242 3.058822 4.252118 4.736963 0.000000 36 H 9.983286 2.498965 4.712835 4.525491 1.776459 37 H 9.042146 2.476301 4.854053 4.871676 1.774444 38 H 8.703371 4.031756 2.589335 3.459933 3.477962 39 H 10.522050 4.307732 4.524261 4.585402 3.528862 40 H 13.936273 4.492660 6.144198 4.648946 6.446969 41 H 12.999040 5.794673 6.597300 6.122059 5.549822 42 H 11.818787 4.889797 3.589302 2.545015 6.822227 43 H 6.631451 5.145561 4.654401 5.370172 5.918747 44 H 11.027708 6.955230 4.763435 5.186011 7.107039 45 H 4.580329 6.837414 5.915407 7.075663 6.690382 46 H 4.597038 5.568316 4.474325 5.998616 3.809722 47 H 2.673509 8.950709 7.707133 9.120091 8.182316 48 H 2.674384 8.044791 6.687103 8.335595 6.072925 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946922 6.145434 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392519 7.163948 4.507653 5.346114 4.635669 43 H 6.816071 5.598818 6.649552 8.330699 9.346441 44 H 7.242014 8.324910 3.666386 4.653244 7.098187 45 H 7.995438 6.727340 7.455604 9.302921 11.180918 46 H 5.518163 4.924173 4.365710 5.997831 9.479404 47 H 9.726731 8.522563 8.816997 10.741561 13.283002 48 H 7.835597 7.201609 6.436630 8.065921 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217524 0.000000 43 H 10.472027 7.596055 0.000000 44 H 5.778466 4.165007 9.283891 0.000000 45 H 11.649230 9.215926 2.257411 10.094325 0.000000 46 H 8.466172 7.973129 4.789494 7.416573 4.295727 47 H 13.195579 11.109054 4.704660 11.264544 2.453956 48 H 10.508263 10.125003 6.341302 8.960042 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475572755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002502 -0.000001772 2 9 0.000000357 -0.000001858 -0.000000358 3 9 -0.000000228 0.000001115 0.000000328 4 8 -0.000000245 0.000001168 0.000000500 5 7 0.000000083 -0.000000839 0.000002466 6 7 0.000000126 -0.000000171 -0.000001204 7 7 -0.000000181 0.000000310 0.000003090 8 7 0.000000007 -0.000000832 0.000004360 9 7 -0.000000341 0.000001951 -0.000000597 10 6 0.000000012 0.000000057 0.000000170 11 6 0.000000117 -0.000000304 -0.000001266 12 6 0.000000164 -0.000001060 0.000001141 13 6 -0.000000081 0.000000342 0.000000155 14 6 -0.000000070 0.000000847 -0.000002244 15 6 0.000000171 -0.000000893 -0.000001314 16 6 0.000000117 -0.000000649 0.000000041 17 6 -0.000000329 0.000001584 0.000000484 18 6 0.000000247 -0.000000968 -0.000001368 19 6 0.000000098 -0.000000398 0.000000025 20 6 -0.000000378 0.000001865 0.000000541 21 6 0.000000151 -0.000001477 0.000003258 22 6 0.000000520 -0.000002239 -0.000001651 23 6 -0.000000179 0.000000877 0.000000223 24 6 0.000000126 -0.000000350 -0.000001201 25 6 -0.000000234 0.000000216 0.000004292 26 6 0.000000216 -0.000001064 -0.000001456 27 6 -0.000000174 0.000000946 -0.000000773 28 6 0.000000119 -0.000000504 -0.000001190 29 6 -0.000000362 0.000001549 -0.000000681 30 6 -0.000000140 0.000000844 -0.000000893 31 6 -0.000000145 0.000001484 -0.000000776 32 1 0.000000271 -0.000001080 -0.000001602 33 1 0.000000179 -0.000001179 0.000001169 34 1 0.000000345 -0.000002006 0.000000822 35 1 -0.000000237 0.000001641 -0.000001950 36 1 -0.000000154 0.000001254 -0.000002204 37 1 0.000000013 0.000000569 -0.000003251 38 1 -0.000000298 0.000001235 0.000001503 39 1 -0.000000470 0.000002347 0.000000684 40 1 0.000000222 -0.000001179 -0.000000205 41 1 -0.000000571 0.000002841 0.000000764 42 1 0.000000333 -0.000002406 0.000002980 43 1 0.000000648 -0.000003043 -0.000001811 44 1 -0.000000374 0.000000959 0.000005007 45 1 0.000000467 -0.000002063 -0.000001796 46 1 -0.000000248 0.000001499 -0.000000607 47 1 0.000000275 -0.000001014 -0.000001491 48 1 -0.000000469 0.000002576 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001363 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 0.000000015 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.00D-11 DEPred=-7.44D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.70975692D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 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A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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-0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.515862D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706923 2.571205 2 9 0 -3.564562 -1.105298 1.741179 3 9 0 -7.000142 -1.093520 -1.430065 4 8 0 -0.861770 0.275469 -1.258442 5 7 0 -2.122292 2.034148 0.721344 6 7 0 1.547170 -1.025372 0.236491 7 7 0 -1.818819 2.733217 -0.392203 8 7 0 -3.501137 3.733180 0.724230 9 7 0 8.640329 0.951450 -1.672315 10 6 0 -1.551565 -0.214007 -0.138224 11 6 0 -0.886399 -1.566810 0.263284 12 6 0 -1.423449 0.801868 1.019778 13 6 0 -3.028293 -0.454903 -0.473743 14 6 0 -0.802945 -2.518201 -0.931489 15 6 0 0.476645 -1.387767 0.874401 16 6 0 -3.962203 -0.885167 0.468915 17 6 0 -3.505776 -0.253427 -1.770219 18 6 0 2.647598 -0.971239 1.061110 19 6 0 -5.297949 -1.106793 0.179783 20 6 0 -4.837872 -0.462839 -2.111779 21 6 0 -3.127338 2.640814 1.370075 22 6 0 2.399824 -1.308867 2.368514 23 6 0 -5.713310 -0.886414 -1.124672 24 6 0 3.942189 -0.567592 0.494663 25 6 0 -2.675496 3.740227 -0.346836 26 6 0 5.121654 -0.596194 1.253075 27 6 0 4.007532 -0.140567 -0.839253 28 6 0 6.330162 -0.206302 0.701547 29 6 0 5.211330 0.250968 -1.402100 30 6 0 6.381963 0.221157 -0.632886 31 6 0 7.627016 0.623720 -1.206327 32 1 0 -1.531045 -2.011383 1.027993 33 1 0 -0.364658 1.030349 1.166951 34 1 0 -1.837356 0.404588 1.946588 35 1 0 -0.144508 -2.104980 -1.696920 36 1 0 -1.793000 -2.678382 -1.366024 37 1 0 -0.405646 -3.485398 -0.612989 38 1 0 -1.054404 1.230711 -1.320772 39 1 0 -2.797413 0.069832 -2.524668 40 1 0 -5.986399 -1.439269 0.947427 41 1 0 -5.196569 -0.303470 -3.122332 42 1 0 -3.541964 2.262186 2.294064 43 1 0 3.082640 -1.341140 3.205489 44 1 0 -2.695516 4.502733 -1.113392 45 1 0 5.102680 -0.932099 2.284600 46 1 0 3.095814 -0.119834 -1.425653 47 1 0 7.237127 -0.233035 1.295994 48 1 0 5.251763 0.581393 -2.434624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602965 4.267239 6.291518 0.000000 5 N 5.065166 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329191 8.708536 3.119296 4.802155 7 N 5.923256 4.725795 6.524354 2.776119 1.349364 8 N 7.145686 4.944601 6.338853 4.780482 2.188135 9 N 9.346870 12.839062 15.775453 9.535100 11.078621 10 C 3.854555 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361548 2.389613 3.834599 12 C 3.662780 2.956698 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905933 14 C 3.915652 4.094627 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829399 3.017736 4.299698 16 C 5.223074 1.351011 3.588678 3.734103 3.459970 17 C 6.249388 3.613731 3.609994 2.744525 3.654438 18 C 2.535796 6.250712 9.964928 4.387512 5.647976 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651442 21 C 5.946716 3.789754 6.065035 4.199614 1.341273 22 C 1.711199 6.000741 10.140756 5.128638 5.859901 23 C 7.488704 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628515 11.122760 5.182871 6.602905 25 C 7.064448 5.350641 6.575794 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547433 7.725036 27 C 4.970869 8.057663 11.064631 4.904987 6.688765 28 C 6.075239 9.989725 13.528782 7.469776 8.744369 29 C 6.288260 9.419976 12.285296 6.074848 7.840329 30 C 6.762081 10.311597 13.470137 7.270896 8.800183 31 C 8.186765 11.701654 14.729315 8.496086 10.037640 32 H 2.769123 2.337695 6.065933 3.302333 4.099991 33 H 3.271467 3.889744 7.435385 2.588338 2.072547 34 H 3.395947 2.303300 6.348266 3.352709 2.058610 35 H 4.378565 4.951430 6.934983 2.524533 5.185750 36 H 4.785599 3.907395 5.443365 3.099032 5.164637 37 H 3.825292 4.602796 7.062299 3.843017 5.932343 38 H 5.198622 4.597105 6.384810 0.976462 2.440519 39 H 6.457122 4.490757 4.496051 2.322139 3.853690 40 H 6.932519 2.570384 2.607621 5.836781 5.200679 41 H 8.350054 5.192312 2.596309 4.753918 5.448806 42 H 5.850986 3.412644 6.090065 4.873478 2.130944 43 H 2.446808 6.810663 11.100098 6.172396 6.682429 44 H 7.999598 6.352466 7.067400 4.610143 3.128699 45 H 4.432394 8.685988 12.661086 7.041735 7.965086 46 H 4.899610 7.440469 10.142801 3.980791 6.039691 47 H 6.775534 10.845991 14.521421 8.507400 9.647230 48 H 7.111892 9.899992 12.406597 6.233160 8.151522 6 7 8 9 10 6 N 0.000000 7 N 5.084499 0.000000 8 N 6.954647 2.253119 0.000000 9 N 7.606857 10.686775 12.684505 0.000000 10 C 3.225040 2.970196 4.486084 10.372388 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574482 2.424895 3.605098 10.418703 1.545763 13 C 4.665269 3.410804 4.381639 11.814023 1.533405 14 C 3.019231 5.375893 7.007240 10.087751 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516056 4.292823 4.648323 12.914405 2.574927 17 C 5.491362 3.696593 4.702694 12.206113 2.546351 18 C 1.376179 5.981972 7.749322 6.861572 4.432242 19 C 6.845838 5.213175 5.191368 14.210637 3.864400 20 C 6.826388 4.720848 5.237976 13.559323 3.841439 21 C 6.047889 2.196903 1.322916 12.271433 3.592775 22 C 2.313636 6.461962 7.933931 7.770537 4.805822 23 C 7.388277 5.367057 5.445439 14.481181 4.329588 24 C 2.452006 6.698588 8.599561 5.392198 5.541381 25 C 6.393913 1.322884 1.352374 11.729538 4.116152 26 C 3.740932 7.871600 9.663110 4.830547 6.827417 27 C 2.827275 6.511900 8.592468 4.832112 5.603605 28 C 4.874851 8.731721 10.591246 3.508915 7.926342 29 C 4.211899 7.523593 9.620508 3.510231 6.895675 30 C 5.068025 8.580279 10.575998 2.591131 7.960837 31 C 6.462643 9.712701 11.714588 1.162478 9.278414 32 H 3.327777 4.960948 6.080588 10.932835 2.142672 33 H 2.957504 2.728609 4.163989 9.442322 2.158854 34 H 4.052682 3.300425 3.916868 11.098532 2.193349 35 H 2.786647 5.283347 7.156329 9.301382 2.825795 36 H 4.056751 5.498581 6.956653 11.050965 2.763861 37 H 3.253741 6.380986 7.967314 10.131014 3.498647 38 H 3.779308 1.924603 4.053504 9.705123 1.932045 39 H 5.262972 3.549461 4.946786 11.503291 2.706995 40 H 7.578351 6.047560 5.742872 15.050574 4.727331 41 H 7.568411 5.299459 5.827956 13.969149 4.711577 42 H 6.398510 3.226009 2.151714 12.878605 4.001156 43 H 3.357428 7.319021 8.674762 7.741889 5.824663 44 H 7.098064 2.102355 2.148974 11.892241 4.950476 45 H 4.104278 8.276893 9.910866 5.632042 7.117914 46 H 2.445613 5.775945 7.936466 5.652445 4.823326 47 H 5.841742 9.677748 11.461592 3.490392 8.904968 48 H 4.841545 7.667787 9.824734 3.492912 7.224361 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822151 4.485577 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440613 5.902382 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840666 5.823004 20 C 4.740655 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604572 6.108636 5.428062 22 C 3.911239 4.570745 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178004 6.524047 24 C 4.936318 5.562485 7.038333 5.324949 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165913 6.696819 8.332077 6.600553 4.727165 27 C 5.215392 5.817193 7.052321 5.366781 4.118164 28 C 7.356753 7.825355 9.435242 7.674171 5.974061 29 C 6.577242 7.084440 8.321748 6.637867 5.503195 30 C 7.538503 7.999561 9.435852 7.695203 6.303438 31 C 8.912710 9.321920 10.734790 9.000636 7.713839 32 H 1.094529 2.815320 2.630512 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145811 2.576948 34 H 2.761203 1.090013 2.831088 4.230369 3.117166 35 H 2.163891 4.179222 3.540499 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730382 3.777448 3.744238 39 H 3.755429 3.871273 2.129542 3.635112 4.939405 40 H 5.147264 5.084136 3.426236 5.618061 6.463662 41 H 5.624588 5.710978 3.426277 5.385977 7.023883 42 H 5.083041 2.871313 3.912440 6.384240 5.611312 43 H 4.945783 5.447445 7.187884 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352766 6.869991 8.599354 6.909077 4.857622 46 H 4.561169 5.220480 6.206697 4.603986 3.709171 47 H 8.296814 8.726563 10.419215 8.650227 6.871336 48 H 7.040633 7.519306 8.571948 6.966089 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636835 6.811438 0.000000 19 C 1.384533 2.782557 7.995425 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287341 6.818524 4.491426 4.968088 22 C 6.653074 7.288291 1.372840 8.005441 8.554123 23 C 2.367677 2.385499 8.642315 1.386613 1.385708 24 C 7.910811 7.791058 1.469612 9.261211 9.159366 25 C 4.869840 4.320261 7.246761 5.536081 5.045459 26 C 9.122219 9.148243 2.509674 10.487172 10.513428 27 C 8.110635 7.571607 2.480084 9.410844 8.942278 28 C 10.317353 10.141871 3.778319 11.674592 11.519792 29 C 9.431077 8.739444 3.759510 10.714047 10.099486 30 C 10.461343 9.964243 4.270470 11.783217 11.337533 31 C 11.806488 11.181521 5.699102 13.113759 12.544874 32 H 2.737054 3.849671 4.306280 3.965767 4.815731 33 H 4.135068 4.487947 3.618182 5.466190 5.743633 34 H 2.891706 4.126895 4.774074 4.169122 5.121120 35 H 4.555610 3.838196 4.085089 5.574616 4.989629 36 H 3.359771 2.996228 5.340807 4.140541 3.838753 37 H 4.536608 4.625541 4.294869 5.497351 5.570176 38 H 4.016866 2.900671 4.922068 5.071810 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647420 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662459 4.779960 7.091254 4.347837 5.340093 43 H 7.571431 8.327546 2.219110 8.913141 9.580149 44 H 5.756532 4.869189 7.952464 6.317574 5.499398 45 H 9.245054 9.539794 2.743335 10.612909 10.879472 46 H 7.347839 6.611926 2.666417 8.602719 7.970683 47 H 11.248748 11.171931 4.654449 12.614971 12.548758 48 H 9.771311 8.822293 4.627364 10.999160 10.148664 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035112 8.843289 0.000000 24 C 7.812709 2.537656 9.795537 0.000000 25 C 2.088218 7.656720 5.589200 7.940981 0.000000 26 C 8.862154 3.026626 11.096592 1.402549 9.064205 27 C 7.970168 3.773516 9.753590 1.402124 7.743765 28 C 9.899359 4.409307 12.200117 2.423994 9.888179 29 C 9.106575 4.955319 10.987191 2.424555 8.688529 30 C 10.014659 5.216015 12.155829 2.801069 9.721278 31 C 11.241114 6.621021 13.425776 4.229720 10.797828 32 H 4.930326 4.212155 4.836410 5.685531 6.023366 33 H 3.204256 3.815501 6.126466 4.642663 3.869750 34 H 2.645209 4.589950 5.111002 6.037910 4.133856 35 H 6.389545 4.861602 5.729217 4.885456 6.511150 36 H 6.128666 5.779456 4.317202 6.388269 6.558665 37 H 6.990753 4.636519 5.931933 5.352023 7.578437 38 H 3.677785 5.656145 5.121140 5.612097 3.142318 39 H 4.678443 7.270166 3.372959 7.412483 4.269615 40 H 4.999994 8.506776 2.161903 9.977058 6.282068 41 H 5.756062 9.426844 2.144175 9.832055 5.514587 42 H 1.081217 6.932735 5.129930 8.201100 3.147972 43 H 7.601877 1.080651 9.814571 2.947164 8.461409 44 H 3.133818 8.477078 6.176578 8.506066 1.081398 45 H 9.018606 2.730279 11.340673 2.164135 9.447492 46 H 7.359680 4.036572 8.847536 2.145799 7.026517 47 H 10.755772 5.070229 13.190919 3.407444 10.804897 48 H 9.430074 5.897184 11.140164 3.408206 8.785131 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805279 6.136969 8.072389 7.515531 8.387994 33 H 5.722996 4.950954 6.823967 6.188627 7.029303 34 H 7.064725 6.497755 8.284423 7.805209 8.616527 35 H 6.221845 4.672680 7.160934 5.858533 7.009842 36 H 7.681642 6.353279 8.739096 7.592301 8.704874 37 H 6.510049 5.542132 7.606023 6.792168 7.733729 38 H 6.935846 5.266446 7.790161 6.342392 7.536042 39 H 8.799236 7.013712 9.684903 8.089063 9.373509 40 H 11.144193 10.235111 12.380564 11.565739 12.578982 41 H 11.211405 9.484432 12.144835 10.563662 11.854744 42 H 9.182172 8.519729 10.299924 9.712198 10.545955 43 H 2.919664 4.319344 4.254877 5.319398 5.297115 44 H 9.628466 8.158813 10.340788 8.982153 10.048054 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346535 3.260659 0.000000 34 H 9.978137 2.602798 1.779958 0.000000 35 H 8.251246 3.058822 4.252118 4.736962 0.000000 36 H 9.983289 2.498965 4.712834 4.525491 1.776459 37 H 9.042154 2.476300 4.854053 4.871675 1.774444 38 H 8.703366 4.031756 2.589335 3.459933 3.477963 39 H 10.522049 4.307731 4.524261 4.585401 3.528864 40 H 13.936271 4.492660 6.144198 4.648945 6.446971 41 H 12.999041 5.794672 6.597301 6.122059 5.549825 42 H 11.818774 4.889798 3.589301 2.545015 6.822228 43 H 6.631451 5.145561 4.654402 5.370173 5.918745 44 H 11.027694 6.955230 4.763435 5.186011 7.107040 45 H 4.580329 6.837413 5.915414 7.075668 6.690375 46 H 4.597039 5.568318 4.474303 5.998600 3.809734 47 H 2.673509 8.950708 7.707135 9.120092 8.182312 48 H 2.674384 8.044792 6.687084 8.335580 6.072935 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978514 4.812850 0.000000 39 H 3.147059 4.691985 2.415592 0.000000 40 H 4.946924 6.145433 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392522 7.163949 4.507653 5.346116 4.635673 43 H 6.816070 5.598817 6.649555 8.330700 9.346440 44 H 7.242014 8.324911 3.666386 4.653246 7.098188 45 H 7.995433 6.727333 7.455611 9.302924 11.180918 46 H 5.518172 4.924192 4.365694 5.997827 9.479400 47 H 9.726728 8.522561 8.817001 10.741563 13.283002 48 H 7.835606 7.201626 6.436616 8.065918 11.908721 41 42 43 44 45 41 H 0.000000 42 H 6.217528 0.000000 43 H 10.472028 7.596054 0.000000 44 H 5.778468 4.165007 9.283893 0.000000 45 H 11.649232 9.215933 2.257412 10.094335 0.000000 46 H 8.466171 7.973106 4.789493 7.416545 4.295727 47 H 13.195581 11.109054 4.704660 11.264548 2.453956 48 H 10.508262 10.124979 6.341301 8.960012 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758291 0.0625716 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476273356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2225 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 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 0.000000509 -0.000002524 -0.000001678 2 9 0.000000343 -0.000001862 -0.000000366 3 9 -0.000000250 0.000001109 0.000000317 4 8 -0.000000276 0.000001209 0.000000538 5 7 0.000000198 -0.000000793 0.000002357 6 7 0.000000160 -0.000000207 -0.000001116 7 7 -0.000000314 0.000000325 0.000003175 8 7 -0.000000027 -0.000000798 0.000004278 9 7 -0.000000256 0.000001970 -0.000000642 10 6 -0.000000006 0.000000068 0.000000161 11 6 0.000000133 -0.000000311 -0.000001292 12 6 0.000000146 -0.000001058 0.000001135 13 6 -0.000000065 0.000000337 0.000000164 14 6 -0.000000083 0.000000871 -0.000002220 15 6 0.000000215 -0.000000851 -0.000001402 16 6 0.000000214 -0.000000638 0.000000077 17 6 -0.000000351 0.000001589 0.000000456 18 6 0.000000304 -0.000000924 -0.000001413 19 6 0.000000003 -0.000000413 -0.000000027 20 6 -0.000000334 0.000001874 0.000000541 21 6 0.000000129 -0.000001538 0.000003315 22 6 0.000000515 -0.000002216 -0.000001760 23 6 -0.000000151 0.000000880 0.000000245 24 6 0.000000095 -0.000000365 -0.000001213 25 6 -0.000000102 0.000000186 0.000004255 26 6 0.000000127 -0.000001034 -0.000001538 27 6 -0.000000139 0.000000904 -0.000000652 28 6 0.000000119 -0.000000461 -0.000001294 29 6 -0.000000298 0.000001531 -0.000000643 30 6 -0.000000027 0.000000868 -0.000000939 31 6 -0.000000441 0.000001399 -0.000000628 32 1 0.000000264 -0.000001100 -0.000001592 33 1 0.000000179 -0.000001177 0.000001161 34 1 0.000000342 -0.000002011 0.000000851 35 1 -0.000000235 0.000001640 -0.000001954 36 1 -0.000000164 0.000001245 -0.000002211 37 1 0.000000025 0.000000564 -0.000003260 38 1 -0.000000279 0.000001208 0.000001499 39 1 -0.000000486 0.000002350 0.000000691 40 1 0.000000231 -0.000001183 -0.000000191 41 1 -0.000000566 0.000002843 0.000000782 42 1 0.000000314 -0.000002429 0.000003022 43 1 0.000000637 -0.000003045 -0.000001795 44 1 -0.000000392 0.000000974 0.000005018 45 1 0.000000478 -0.000002039 -0.000001773 46 1 -0.000000230 0.000001485 -0.000000624 47 1 0.000000252 -0.000000995 -0.000001489 48 1 -0.000000463 0.000002544 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005018 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.55996376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13243 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.640525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706881 2.571206 2 9 0 -3.564570 -1.105335 1.741162 3 9 0 -7.000129 -1.093527 -1.430104 4 8 0 -0.861770 0.275510 -1.258416 5 7 0 -2.122322 2.034145 0.721385 6 7 0 1.547180 -1.025367 0.236485 7 7 0 -1.818843 2.733237 -0.392146 8 7 0 -3.501197 3.733154 0.724274 9 7 0 8.640357 0.951358 -1.672350 10 6 0 -1.551568 -0.213992 -0.138211 11 6 0 -0.886391 -1.566795 0.263277 12 6 0 -1.423470 0.801868 1.019806 13 6 0 -3.028291 -0.454894 -0.473744 14 6 0 -0.802931 -2.518167 -0.931509 15 6 0 0.476652 -1.387749 0.874395 16 6 0 -3.962204 -0.885184 0.468900 17 6 0 -3.505768 -0.253397 -1.770219 18 6 0 2.647605 -0.971221 1.061107 19 6 0 -5.297946 -1.106816 0.179755 20 6 0 -4.837860 -0.462814 -2.111791 21 6 0 -3.127391 2.640783 1.370108 22 6 0 2.399825 -1.308830 2.368515 23 6 0 -5.713300 -0.886416 -1.124698 24 6 0 3.942200 -0.567592 0.494655 25 6 0 -2.675536 3.740234 -0.346777 26 6 0 5.121648 -0.596099 1.253098 27 6 0 4.007564 -0.140682 -0.839296 28 6 0 6.330161 -0.206231 0.701563 29 6 0 5.211368 0.250829 -1.402149 30 6 0 6.381983 0.221110 -0.632907 31 6 0 7.627041 0.623649 -1.206355 32 1 0 -1.531032 -2.011385 1.027981 33 1 0 -0.364682 1.030358 1.166989 34 1 0 -1.837378 0.404571 1.946609 35 1 0 -0.144504 -2.104926 -1.696939 36 1 0 -1.792986 -2.678357 -1.366041 37 1 0 -0.405615 -3.485363 -0.613027 38 1 0 -1.054408 1.230751 -1.320730 39 1 0 -2.797404 0.069883 -2.524658 40 1 0 -5.986397 -1.439312 0.947390 41 1 0 -5.196552 -0.303428 -3.122343 42 1 0 -3.542027 2.262133 2.294084 43 1 0 3.082639 -1.341099 3.205491 44 1 0 -2.695556 4.502753 -1.113319 45 1 0 5.102658 -0.931906 2.284655 46 1 0 3.095860 -0.120019 -1.425720 47 1 0 7.237111 -0.232890 1.296034 48 1 0 5.251817 0.581163 -2.434702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602944 4.267239 6.291517 0.000000 5 N 5.065136 3.602271 6.180957 2.932815 0.000000 6 N 2.560107 5.329206 8.708539 3.119302 4.802185 7 N 5.923222 4.725802 6.524355 2.776119 1.349364 8 N 7.145658 4.944598 6.338827 4.780475 2.188135 9 N 9.346872 12.839093 15.775457 9.535121 11.078704 10 C 3.854539 2.894601 5.668279 1.403671 2.473617 11 C 2.831475 3.093499 6.361550 2.389611 3.834600 12 C 3.662751 2.956702 6.379162 2.404757 1.447742 13 C 5.009913 2.369911 4.134969 2.417233 2.905930 14 C 3.915667 4.094621 6.378359 2.813354 5.019602 15 C 1.747746 4.142767 7.829402 3.017729 4.299702 16 C 5.223072 1.351011 3.588678 3.734102 3.459970 17 C 6.249380 3.613732 3.609994 2.744524 3.654430 18 C 2.535797 6.250726 9.964932 4.387509 5.647995 19 C 6.529321 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353276 4.133118 4.651433 21 C 5.946691 3.789750 6.065011 4.199606 1.341273 22 C 1.711199 6.000749 10.140759 5.128622 5.859892 23 C 7.488705 3.588611 1.338692 4.990521 4.983254 24 C 3.976586 7.628534 11.122763 5.182876 6.602944 25 C 7.064416 5.350645 6.575785 4.015613 2.087524 26 C 4.701109 8.714809 12.425155 6.547418 7.725025 27 C 4.970871 8.057700 11.064641 4.905027 6.688879 28 C 6.075239 9.989737 13.528781 7.469769 8.744378 29 C 6.288261 9.420014 12.285305 6.074888 7.840448 30 C 6.762083 10.311623 13.470142 7.270913 8.800251 31 C 8.186767 11.701683 14.729319 8.496106 10.037717 32 H 2.769125 2.337698 6.065943 3.302334 4.099992 33 H 3.271432 3.889748 7.435384 2.588336 2.072547 34 H 3.395924 2.303306 6.348267 3.352708 2.058611 35 H 4.378583 4.951421 6.934963 2.524529 5.185746 36 H 4.785610 3.907380 5.443357 3.099044 5.164638 37 H 3.825319 4.602797 7.062302 3.843016 5.932344 38 H 5.198592 4.597107 6.384812 0.976462 2.440516 39 H 6.457112 4.490758 4.496051 2.322139 3.853681 40 H 6.932523 2.570382 2.607623 5.836780 5.200679 41 H 8.350051 5.192312 2.596309 4.753917 5.448796 42 H 5.850967 3.412634 6.090032 4.873470 2.130944 43 H 2.446806 6.810670 11.100101 6.172378 6.682415 44 H 7.999565 6.352471 7.067393 4.610142 3.128700 45 H 4.432395 8.685982 12.661082 7.041704 7.965024 46 H 4.899613 7.440518 10.142817 3.980863 6.039860 47 H 6.775534 10.845995 14.521416 8.507383 9.647210 48 H 7.111894 9.900040 12.406610 6.233219 8.151685 6 7 8 9 10 6 N 0.000000 7 N 5.084525 0.000000 8 N 6.954679 2.253118 0.000000 9 N 7.606856 10.686856 12.684618 0.000000 10 C 3.225053 2.970198 4.486078 10.372414 0.000000 11 C 2.493216 4.448519 5.927832 10.042245 1.560042 12 C 3.574512 2.424895 3.605098 10.418765 1.545763 13 C 4.665276 3.410807 4.381625 11.814041 1.533404 14 C 3.019219 5.375894 7.007231 10.087723 2.549315 15 C 1.297799 4.884256 6.486098 8.865857 2.552794 16 C 5.516065 4.292827 4.648311 12.914426 2.574927 17 C 5.491364 3.696591 4.702670 12.206121 2.546351 18 C 1.376179 5.981983 7.749346 6.861573 4.432247 19 C 6.845845 5.213179 5.191351 14.210654 3.864400 20 C 6.826389 4.720846 5.237947 13.559326 3.841438 21 C 6.047923 2.196903 1.322916 12.271536 3.592768 22 C 2.313635 6.461944 7.933926 7.770540 4.805814 23 C 7.388281 5.367058 5.445414 14.481189 4.329587 24 C 2.452005 6.698620 8.599610 5.392199 5.541393 25 C 6.393940 1.322884 1.352374 11.729638 4.116151 26 C 3.740935 7.871577 9.663102 4.830548 6.827412 27 C 2.827271 6.512018 8.592604 4.832112 5.603646 28 C 4.874852 8.731720 10.591263 3.508916 7.926344 29 C 4.211896 7.523717 9.620657 3.510231 6.895716 30 C 5.068024 8.580344 10.576088 2.591131 7.960859 31 C 6.462642 9.712776 11.714692 1.162478 9.278439 32 H 3.327775 4.960951 6.080585 10.932831 2.142673 33 H 2.957543 2.728605 4.163992 9.442395 2.158854 34 H 4.052712 3.300425 3.916869 11.098593 2.193350 35 H 2.786642 5.283343 7.156315 9.301359 2.825791 36 H 4.056744 5.498590 6.956643 11.050942 2.763864 37 H 3.253715 6.380987 7.967308 10.130956 3.498647 38 H 3.779318 1.924602 4.053497 9.705162 1.932046 39 H 5.262973 3.549456 4.946761 11.503295 2.706995 40 H 7.578359 6.047564 5.742858 15.050591 4.727330 41 H 7.568410 5.299455 5.827923 13.969145 4.711576 42 H 6.398546 3.226009 2.151714 12.878712 4.001147 43 H 3.357428 7.318998 8.674755 7.741895 5.824653 44 H 7.098090 2.102356 2.148974 11.892344 4.950477 45 H 4.104285 8.276818 9.910796 5.632042 7.117893 46 H 2.445606 5.776128 7.936661 5.652444 4.823391 47 H 5.841745 9.677715 11.461574 3.490394 8.904959 48 H 4.841540 7.667965 9.824939 3.492912 7.224416 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822144 4.485581 17 C 3.566688 3.637828 1.396221 3.624631 4.913289 18 C 3.671562 4.440631 5.902386 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840659 5.823008 20 C 4.740657 4.802539 2.440860 4.679550 6.165780 21 C 4.893963 2.531337 3.604556 6.108627 5.428069 22 C 3.911238 4.570738 6.186444 4.755029 2.436640 23 C 5.068377 5.084471 2.796288 5.177998 6.524049 24 C 4.936317 5.562519 7.038341 5.324937 3.581464 25 C 5.633628 3.474077 4.211847 6.558670 6.141967 26 C 6.165916 6.696812 8.332072 6.600567 4.727167 27 C 5.215387 5.817284 7.052349 5.366731 4.118162 28 C 7.356755 7.825364 9.435243 7.674175 5.974062 29 C 6.577238 7.084531 8.321776 6.637818 5.503193 30 C 7.538502 7.999615 9.435867 7.695180 6.303438 31 C 8.912709 9.321979 10.734807 9.000610 7.713838 32 H 1.094529 2.815320 2.630518 2.150944 2.107914 33 H 2.798943 1.093116 3.463061 4.145816 2.576955 34 H 2.761208 1.090013 2.831089 4.230372 3.117176 35 H 2.163892 4.179223 3.540486 1.090952 2.740792 36 H 2.170751 4.235655 2.695545 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718603 38 H 3.219250 2.407957 2.730385 3.777449 3.744231 39 H 3.755432 3.871269 2.129542 3.635114 4.939402 40 H 5.147264 5.084136 3.426236 5.618053 6.463667 41 H 5.624589 5.710974 3.426277 5.385975 7.023881 42 H 5.083038 2.871314 3.912420 6.384228 5.611322 43 H 4.945782 5.447434 7.187879 5.796371 3.496763 44 H 6.481320 4.457014 5.009793 7.273816 6.979393 45 H 6.352775 6.869945 8.599339 6.909118 4.857628 46 H 4.561161 5.220615 6.206741 4.603904 3.709167 47 H 8.296817 8.726551 10.419208 8.650244 6.871338 48 H 7.040626 7.519427 8.571987 6.966018 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811438 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733836 4.287318 6.818551 4.491408 4.968062 22 C 6.653076 7.288284 1.372840 8.005445 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910823 7.791059 1.469612 9.261221 9.159366 25 C 4.869839 4.320250 7.246777 5.536078 5.045446 26 C 9.122220 9.148234 2.509674 10.487174 10.513421 27 C 8.110664 7.571624 2.480083 9.410866 8.942289 28 C 10.317358 10.141865 3.778319 11.674596 11.519786 29 C 9.431106 8.739461 3.759510 10.714070 10.099497 30 C 10.461361 9.964249 4.270470 11.783232 11.337536 31 C 11.806508 11.181529 5.699103 13.113775 12.544878 32 H 2.737060 3.849679 4.306280 3.965775 4.815740 33 H 4.135069 4.487944 3.618205 5.466190 5.743630 34 H 2.891709 4.126895 4.774096 4.169124 5.121119 35 H 4.555596 3.838180 4.085092 5.574600 4.989611 36 H 3.359759 2.996234 5.340806 4.140528 3.838754 37 H 4.536609 4.625544 4.294855 5.497353 5.570179 38 H 4.016869 2.900673 4.922065 5.071813 4.220006 39 H 3.351165 1.084190 6.602252 3.866676 2.148880 40 H 2.152527 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662438 4.779933 7.091288 4.347810 5.340061 43 H 7.571433 8.327539 2.219110 8.913146 9.580145 44 H 5.756533 4.869180 7.952477 6.317574 5.499388 45 H 9.245045 9.539778 2.743337 10.612905 10.879461 46 H 7.347879 6.611957 2.666417 8.602749 7.970703 47 H 11.248746 11.171919 4.654448 12.614970 12.548747 48 H 9.771349 8.822320 4.627364 10.999189 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866322 0.000000 23 C 5.035089 8.843290 0.000000 24 C 7.812759 2.537657 9.795542 0.000000 25 C 2.088219 7.656706 5.589191 7.941020 0.000000 26 C 8.862152 3.026625 11.096589 1.402549 9.064185 27 C 7.970295 3.773519 9.753604 1.402124 7.743895 28 C 9.899380 4.409307 12.200116 2.423994 9.888183 29 C 9.106711 4.955322 10.987205 2.424555 8.688671 30 C 10.014743 5.216017 12.155836 2.801070 9.721355 31 C 11.241209 6.621023 13.425783 4.229721 10.797919 32 H 4.930323 4.212155 4.836419 5.685529 6.023368 33 H 3.204261 3.815490 6.126465 4.642705 3.869749 34 H 2.645209 4.589949 5.111003 6.037946 4.133857 35 H 6.389534 4.861614 5.729198 4.885451 6.511140 36 H 6.128654 5.779461 4.317194 6.388261 6.558666 37 H 6.990748 4.636526 5.931936 5.351994 7.578435 38 H 3.677779 5.656122 5.121143 5.612108 3.142315 39 H 4.678421 7.270156 3.372959 7.412482 4.269601 40 H 4.999979 8.506782 2.161903 9.977069 6.282067 41 H 5.756033 9.426839 2.144175 9.832052 5.514570 42 H 1.081217 6.932743 5.129898 8.201155 3.147973 43 H 7.601874 1.080651 9.814572 2.947166 8.461390 44 H 3.133819 8.477061 6.176573 8.506102 1.081399 45 H 9.018548 2.730276 11.340666 2.164136 9.447413 46 H 7.359860 4.036576 8.847558 2.145799 7.026712 47 H 10.755761 5.070227 13.190913 3.407444 10.804865 48 H 9.430256 5.897188 11.140184 3.408207 8.785333 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136962 8.072390 7.515524 8.387991 33 H 5.722988 4.951066 6.823979 6.188737 7.029367 34 H 7.064724 6.497839 8.284437 7.805295 8.616580 35 H 6.221867 4.672631 7.160945 5.858485 7.009825 36 H 7.681656 6.353238 8.739102 7.592259 8.704856 37 H 6.510061 5.542043 7.606019 6.792079 7.733681 38 H 6.935822 5.266514 7.790150 6.342462 7.536072 39 H 8.799224 7.013727 9.684894 8.089078 9.373512 40 H 11.144197 10.235134 12.380570 11.565762 12.578998 41 H 11.211395 9.484437 12.144826 10.563667 11.854742 42 H 9.182179 8.519854 10.299953 9.712333 10.546043 43 H 2.919661 4.319351 4.254877 5.319405 5.297120 44 H 9.628441 8.158945 10.340787 8.982300 10.048132 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392127 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346604 3.260659 0.000000 34 H 9.978196 2.602801 1.779958 0.000000 35 H 8.251225 3.058822 4.252125 4.736965 0.000000 36 H 9.983268 2.498962 4.712840 4.525491 1.776459 37 H 9.042100 2.476304 4.854057 4.871680 1.774444 38 H 8.703402 4.031756 2.589329 3.459931 3.477959 39 H 10.522054 4.307739 4.524257 4.585400 3.528851 40 H 13.936288 4.492666 6.144199 4.648947 6.446955 41 H 12.999039 5.794682 6.597296 6.122058 5.549807 42 H 11.818874 4.889793 3.589308 2.545016 6.822216 43 H 6.631456 5.145561 4.654387 5.370168 5.918759 44 H 11.027787 6.955233 4.763434 5.186012 7.107031 45 H 4.580328 6.837422 5.915358 7.075630 6.690424 46 H 4.597038 5.568307 4.474467 5.998719 3.809643 47 H 2.673509 8.950711 7.707121 9.120085 8.182338 48 H 2.674384 8.044782 6.687228 8.335691 6.072862 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978527 4.812848 0.000000 39 H 3.147074 4.691989 2.415593 0.000000 40 H 4.946908 6.145434 6.049639 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298466 42 H 6.392503 7.163943 4.507647 5.346092 4.635648 43 H 6.816075 5.598827 6.649530 8.330689 9.346448 44 H 7.242019 8.324909 3.666385 4.653233 7.098190 45 H 7.995471 6.727389 7.455558 9.302905 11.180916 46 H 5.518104 4.924057 4.365814 5.997857 9.479430 47 H 9.726747 8.522579 8.816971 10.741547 13.283004 48 H 7.835544 7.201505 6.436720 8.065944 11.908750 41 42 43 44 45 41 H 0.000000 42 H 6.217494 0.000000 43 H 10.472022 7.596061 0.000000 44 H 5.778454 4.165007 9.283870 0.000000 45 H 11.649220 9.215886 2.257400 10.094249 0.000000 46 H 8.466184 7.973276 4.789501 7.416745 4.295727 47 H 13.195567 11.109053 4.704657 11.264509 2.453953 48 H 10.508271 10.125155 6.341310 8.960226 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758301 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469088418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1626 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2307 1072. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 5 cycles NFock= 5 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 0.000000511 -0.000002460 -0.000001865 2 9 0.000000463 -0.000001826 -0.000000409 3 9 -0.000000012 0.000001140 0.000000422 4 8 -0.000000089 0.000001064 0.000000415 5 7 -0.000000244 -0.000000928 0.000002357 6 7 0.000000275 -0.000000045 -0.000001502 7 7 0.000000529 0.000000351 0.000002978 8 7 0.000000053 -0.000000769 0.000004789 9 7 -0.000000228 0.000002008 -0.000000614 10 6 0.000000119 0.000000134 0.000000017 11 6 -0.000000032 -0.000000363 -0.000001128 12 6 0.000000151 -0.000000971 0.000001287 13 6 -0.000000158 0.000000335 0.000000131 14 6 -0.000000021 0.000000698 -0.000002373 15 6 0.000000067 -0.000000956 -0.000001068 16 6 -0.000000257 -0.000000751 -0.000000037 17 6 -0.000000312 0.000001546 0.000000548 18 6 -0.000000161 -0.000001056 -0.000001428 19 6 0.000000575 -0.000000355 0.000000321 20 6 -0.000000448 0.000001842 0.000000630 21 6 0.000000090 -0.000001261 0.000003303 22 6 0.000000646 -0.000002278 -0.000001381 23 6 -0.000000498 0.000000879 -0.000000089 24 6 0.000000241 -0.000000267 -0.000001140 25 6 -0.000000712 -0.000000145 0.000004363 26 6 0.000000401 -0.000001145 -0.000001229 27 6 -0.000000206 0.000001041 -0.000001111 28 6 0.000000278 -0.000000520 -0.000001018 29 6 -0.000000380 0.000001583 -0.000000736 30 6 -0.000000119 0.000000878 -0.000000946 31 6 -0.000000351 0.000001380 -0.000000726 32 1 0.000000228 -0.000000970 -0.000001633 33 1 0.000000156 -0.000001211 0.000001192 34 1 0.000000336 -0.000002002 0.000000736 35 1 -0.000000231 0.000001667 -0.000001931 36 1 -0.000000100 0.000001307 -0.000002160 37 1 -0.000000048 0.000000616 -0.000003189 38 1 -0.000000351 0.000001333 0.000001434 39 1 -0.000000429 0.000002328 0.000000721 40 1 0.000000143 -0.000001179 -0.000000280 41 1 -0.000000616 0.000002836 0.000000710 42 1 0.000000386 -0.000002355 0.000002823 43 1 0.000000653 -0.000003061 -0.000001832 44 1 -0.000000285 0.000000903 0.000004957 45 1 0.000000450 -0.000002053 -0.000001888 46 1 -0.000000256 0.000001487 -0.000000551 47 1 0.000000269 -0.000001005 -0.000001531 48 1 -0.000000477 0.000002579 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000089 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 3.05D-11 DEPred=-2.64D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.05679731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49526 0.50474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 -0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 -0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11088 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 -0.00000 -0.00000 2.12350 A51 2.06701 -0.00000 -0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 -0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 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0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00000 0.00001 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00001 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00001 -2.98517 D33 -2.98774 -0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 -0.00000 0.00000 0.00000 0.00000 -0.82147 D35 1.22742 -0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00001 1.17938 D37 -2.93754 0.00000 0.00000 0.00000 0.00001 -2.93754 D38 -0.88865 0.00000 0.00000 0.00000 0.00001 -0.88864 D39 1.16920 0.00000 -0.00000 0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 -0.00000 -0.00000 -0.91524 D41 -3.01619 0.00000 -0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 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0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00000 0.00001 -1.02609 D63 1.92638 0.00000 0.00002 0.00000 0.00002 1.92640 D64 -1.24225 0.00000 0.00001 0.00000 0.00002 -1.24223 D65 -2.17900 0.00000 0.00002 0.00000 0.00002 -2.17898 D66 0.93555 0.00000 0.00002 0.00000 0.00002 0.93557 D67 -0.11187 0.00000 0.00002 0.00000 0.00002 -0.11185 D68 3.00269 0.00000 0.00002 0.00000 0.00002 3.00271 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 -0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00000 0.00000 -3.13585 D87 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D89 -3.04986 0.00000 0.00004 -0.00000 0.00003 -3.04983 D90 0.09227 0.00000 0.00004 -0.00001 0.00003 0.09231 D91 0.09596 0.00000 0.00004 -0.00001 0.00004 0.09600 D92 -3.04509 0.00000 0.00004 -0.00001 0.00004 -3.04505 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 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-0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 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 0.000034 0.000004 NO Predicted change in Energy=-2.435625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706908 2.571203 2 9 0 -3.564564 -1.105314 1.741171 3 9 0 -7.000138 -1.093523 -1.430080 4 8 0 -0.861770 0.275487 -1.258433 5 7 0 -2.122304 2.034146 0.721363 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818830 2.733226 -0.392178 8 7 0 -3.501159 3.733171 0.724255 9 7 0 8.640341 0.951411 -1.672328 10 6 0 -1.551566 -0.214000 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423457 0.801867 1.019789 13 6 0 -3.028293 -0.454898 -0.473744 14 6 0 -0.802939 -2.518186 -0.931500 15 6 0 0.476647 -1.387761 0.874396 16 6 0 -3.962203 -0.885175 0.468908 17 6 0 -3.505774 -0.253413 -1.770219 18 6 0 2.647600 -0.971232 1.061108 19 6 0 -5.297947 -1.106803 0.179772 20 6 0 -4.837868 -0.462828 -2.111784 21 6 0 -3.127356 2.640802 1.370093 22 6 0 2.399824 -1.308855 2.368513 23 6 0 -5.713307 -0.886414 -1.124683 24 6 0 3.942193 -0.567592 0.494660 25 6 0 -2.675513 3.740231 -0.346807 26 6 0 5.121649 -0.596143 1.253089 27 6 0 4.007547 -0.140626 -0.839274 28 6 0 6.330159 -0.206261 0.701558 29 6 0 5.211348 0.250898 -1.402124 30 6 0 6.381971 0.221137 -0.632895 31 6 0 7.627026 0.623690 -1.206337 32 1 0 -1.531040 -2.011384 1.027985 33 1 0 -0.364667 1.030351 1.166966 34 1 0 -1.837364 0.404579 1.946596 35 1 0 -0.144505 -2.104957 -1.696930 36 1 0 -1.792994 -2.678369 -1.366036 37 1 0 -0.405635 -3.485383 -0.613008 38 1 0 -1.054407 1.230728 -1.320756 39 1 0 -2.797411 0.069855 -2.524665 40 1 0 -5.986398 -1.439288 0.947412 41 1 0 -5.196564 -0.303451 -3.122336 42 1 0 -3.541985 2.262164 2.294078 43 1 0 3.082639 -1.341128 3.205488 44 1 0 -2.695533 4.502742 -1.113357 45 1 0 5.102666 -0.931997 2.284630 46 1 0 3.095837 -0.119931 -1.425688 47 1 0 7.237116 -0.232954 1.296018 48 1 0 5.251790 0.581277 -2.434663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065153 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119299 4.802167 7 N 5.923242 4.725797 6.524354 2.776119 1.349364 8 N 7.145673 4.944601 6.338847 4.780481 2.188135 9 N 9.346871 12.839073 15.775456 9.535109 11.078655 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662768 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223071 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387512 5.647982 19 C 6.529318 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946704 3.789754 6.065029 4.199612 1.341273 22 C 1.711199 6.000742 10.140756 5.128632 5.859897 23 C 7.488703 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122762 5.182874 6.602920 25 C 7.064435 5.350642 6.575791 4.015615 2.087523 26 C 4.701109 8.714802 12.425155 6.547426 7.725024 27 C 4.970870 8.057679 11.064637 4.905008 6.688819 28 C 6.075239 9.989727 13.528781 7.469772 8.744367 29 C 6.288261 9.419992 12.285302 6.074868 7.840384 30 C 6.762082 10.311606 13.470140 7.270904 8.800211 31 C 8.186766 11.701664 14.729318 8.496095 10.037671 32 H 2.769123 2.337694 6.065936 3.302333 4.099991 33 H 3.271452 3.889745 7.435385 2.588337 2.072547 34 H 3.395936 2.303301 6.348265 3.352709 2.058610 35 H 4.378571 4.951427 6.934977 2.524533 5.185750 36 H 4.785604 3.907390 5.443362 3.099035 5.164637 37 H 3.825303 4.602795 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322140 3.853687 40 H 6.932519 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448803 42 H 5.850976 3.412642 6.090058 4.873476 2.130944 43 H 2.446807 6.810663 11.100098 6.172390 6.682423 44 H 7.999585 6.352467 7.067398 4.610143 3.128699 45 H 4.432395 8.685981 12.661082 7.041719 7.965048 46 H 4.899611 7.440492 10.142811 3.980828 6.039774 47 H 6.775534 10.845989 14.521418 8.507391 9.647213 48 H 7.111893 9.900014 12.406606 6.233189 8.151600 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954659 2.253119 0.000000 9 N 7.606857 10.686810 12.684551 0.000000 10 C 3.225045 2.970196 4.486083 10.372399 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418728 1.545763 13 C 4.665272 3.410805 4.381636 11.814031 1.533405 14 C 3.019226 5.375893 7.007238 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648320 12.914413 2.574927 17 C 5.491363 3.696592 4.702688 12.206118 2.546351 18 C 1.376179 5.981976 7.749330 6.861572 4.432244 19 C 6.845840 5.213176 5.191364 14.210644 3.864400 20 C 6.826389 4.720847 5.237968 13.559326 3.841438 21 C 6.047901 2.196903 1.322916 12.271474 3.592773 22 C 2.313635 6.461955 7.933927 7.770538 4.805819 23 C 7.388279 5.367058 5.445433 14.481185 4.329588 24 C 2.452006 6.698602 8.599579 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729581 4.116152 26 C 3.740934 7.871584 9.663096 4.830547 6.827413 27 C 2.827273 6.511957 8.592532 4.832112 5.603624 28 C 4.874852 8.731716 10.591244 3.508915 7.926341 29 C 4.211898 7.523652 9.620576 3.510231 6.895694 30 C 5.068025 8.580307 10.576034 2.591131 7.960846 31 C 6.462642 9.712733 11.714630 1.162479 9.278424 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957518 2.728608 4.163989 9.442352 2.158854 34 H 4.052693 3.300425 3.916868 11.098556 2.193349 35 H 2.786644 5.283347 7.156326 9.301372 2.825795 36 H 4.056748 5.498584 6.956651 11.050955 2.763862 37 H 3.253732 6.380986 7.967312 10.130992 3.498647 38 H 3.779313 1.924603 4.053503 9.705141 1.932045 39 H 5.262974 3.549460 4.946779 11.503295 2.706995 40 H 7.578354 6.047561 5.742869 15.050581 4.727331 41 H 7.568412 5.299458 5.827948 13.969150 4.711577 42 H 6.398523 3.226009 2.151714 12.878646 4.001154 43 H 3.357428 7.319013 8.674758 7.741892 5.824660 44 H 7.098075 2.102355 2.148974 11.892286 4.950476 45 H 4.104282 8.276851 9.910821 5.632042 7.117902 46 H 2.445609 5.776036 7.936561 5.652445 4.823358 47 H 5.841744 9.677726 11.461571 3.490392 8.904961 48 H 4.841543 7.667874 9.824832 3.492912 7.224387 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566686 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165780 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524047 24 C 4.936318 5.562498 7.038337 5.324944 3.581464 25 C 5.633627 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696811 8.332073 6.600562 4.727167 27 C 5.215389 5.817235 7.052335 5.366757 4.118163 28 C 7.356754 7.825354 9.435241 7.674176 5.974062 29 C 6.577240 7.084481 8.321762 6.637844 5.503194 30 C 7.538502 7.999583 9.435858 7.695193 6.303438 31 C 8.912709 9.321944 10.734797 9.000625 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230370 3.117169 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147263 5.084136 3.426236 5.618058 6.463663 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384237 5.611315 43 H 4.945782 5.447441 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273817 6.979392 45 H 6.352771 6.869963 8.599345 6.909100 4.857626 46 H 4.561165 5.220545 6.206720 4.603945 3.709169 47 H 8.296816 8.726551 10.419210 8.650238 6.871338 48 H 7.040629 7.519363 8.571968 6.966054 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811439 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287335 6.818532 4.491422 4.968082 22 C 6.653073 7.288288 1.372840 8.005441 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159367 25 C 4.869839 4.320257 7.246767 5.536080 5.045455 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110648 7.571617 2.480084 9.410855 8.942286 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431090 8.739454 3.759510 10.714058 10.099494 30 C 10.461350 9.964247 4.270470 11.783223 11.337536 31 C 11.806496 11.181526 5.699102 13.113765 12.544877 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891706 4.126895 4.774081 4.169122 5.121119 35 H 4.555606 3.838192 4.085089 5.574611 4.989625 36 H 3.359767 2.996230 5.340807 4.140536 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922069 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662454 4.779954 7.091264 4.347831 5.340086 43 H 7.571431 8.327543 2.219110 8.913141 9.580147 44 H 5.756532 4.869186 7.952469 6.317574 5.499394 45 H 9.245047 9.539786 2.743336 10.612904 10.879466 46 H 7.347858 6.611943 2.666417 8.602734 7.970695 47 H 11.248745 11.171926 4.654449 12.614969 12.548753 48 H 9.771329 8.822308 4.627364 10.999174 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812727 2.537657 9.795540 0.000000 25 C 2.088218 7.656714 5.589197 7.940997 0.000000 26 C 8.862143 3.026625 11.096590 1.402549 9.064189 27 C 7.970226 3.773517 9.753597 1.402124 7.743828 28 C 9.899359 4.409307 12.200116 2.423994 9.888175 29 C 9.106636 4.955320 10.987199 2.424555 8.688596 30 C 10.014692 5.216016 12.155833 2.801069 9.721311 31 C 11.241151 6.621022 13.425780 4.229721 10.797867 32 H 4.930324 4.212155 4.836413 5.685530 6.023366 33 H 3.204257 3.815496 6.126466 4.642679 3.869750 34 H 2.645209 4.589949 5.111002 6.037923 4.133856 35 H 6.389543 4.861606 5.729212 4.885453 6.511148 36 H 6.128663 5.779458 4.317199 6.388265 6.558665 37 H 6.990751 4.636522 5.931933 5.352013 7.578437 38 H 3.677784 5.656138 5.121141 5.612103 3.142318 39 H 4.678437 7.270163 3.372959 7.412484 4.269611 40 H 4.999991 8.506777 2.161903 9.977062 6.282068 41 H 5.756055 9.426842 2.144175 9.832055 5.514582 42 H 1.081217 6.932734 5.129923 8.201119 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461402 44 H 3.133818 8.477071 6.176576 8.506081 1.081398 45 H 9.018566 2.730277 11.340668 2.164135 9.447446 46 H 7.359767 4.036574 8.847549 2.145799 7.026614 47 H 10.755754 5.070228 13.190916 3.407444 10.804873 48 H 9.430160 5.897186 11.140175 3.408207 8.785230 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722986 4.951005 6.823967 6.188677 7.029329 34 H 7.064719 6.497793 8.284424 7.805248 8.616548 35 H 6.221856 4.672655 7.160940 5.858509 7.009834 36 H 7.681650 6.353258 8.739100 7.592280 8.704866 37 H 6.510061 5.542091 7.606027 6.792128 7.733711 38 H 6.935834 5.266481 7.790155 6.342427 7.536057 39 H 8.799231 7.013722 9.684900 8.089073 9.373512 40 H 11.144193 10.235122 12.380565 11.565750 12.578988 41 H 11.211401 9.484437 12.144833 10.563667 11.854745 42 H 9.182163 8.519785 10.299926 9.712257 10.545988 43 H 2.919662 4.319348 4.254877 5.319402 5.297117 44 H 9.628449 8.158878 10.340781 8.982224 10.048088 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346563 3.260658 0.000000 34 H 9.978160 2.602798 1.779958 0.000000 35 H 8.251236 3.058822 4.252120 4.736963 0.000000 36 H 9.983280 2.498964 4.712835 4.525490 1.776459 37 H 9.042133 2.476301 4.854054 4.871676 1.774444 38 H 8.703383 4.031756 2.589334 3.459933 3.477963 39 H 10.522053 4.307734 4.524260 4.585401 3.528861 40 H 13.936277 4.492660 6.144198 4.648945 6.446966 41 H 12.999043 5.794675 6.597300 6.122058 5.549821 42 H 11.818812 4.889796 3.589302 2.545015 6.822226 43 H 6.631453 5.145561 4.654396 5.370171 5.918749 44 H 11.027735 6.955230 4.763435 5.186011 7.107038 45 H 4.580329 6.837418 5.915380 7.075643 6.690400 46 H 4.597038 5.568312 4.474382 5.998657 3.809687 47 H 2.673509 8.950711 7.707121 9.120082 8.182326 48 H 2.674384 8.044787 6.687151 8.335632 6.072898 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946918 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392517 7.163947 4.507652 5.346110 4.635668 43 H 6.816072 5.598821 6.649547 8.330697 9.346441 44 H 7.242015 8.324910 3.666386 4.653242 7.098189 45 H 7.995455 6.727367 7.455584 9.302915 11.180914 46 H 5.518136 4.924127 4.365755 5.997845 9.479414 47 H 9.726740 8.522577 8.816985 10.741557 13.283000 48 H 7.835574 7.201570 6.436668 8.065934 11.908735 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778464 4.165007 9.283885 0.000000 45 H 11.649227 9.215896 2.257405 10.094286 0.000000 46 H 8.466180 7.973187 4.789497 7.416646 4.295727 47 H 13.195576 11.109039 4.704658 11.264521 2.453955 48 H 10.508270 10.125060 6.341306 8.960117 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472745415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2525 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1323 376. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000643 -0.000002443 -0.000001939 2 9 0.000000377 -0.000001867 -0.000000297 3 9 -0.000000227 0.000001116 0.000000314 4 8 -0.000000228 0.000001126 0.000000498 5 7 -0.000000160 -0.000000824 0.000002763 6 7 -0.000000179 -0.000000187 -0.000001446 7 7 -0.000000030 0.000000213 0.000003038 8 7 0.000000013 -0.000001015 0.000004468 9 7 -0.000000507 0.000001886 -0.000000521 10 6 -0.000000052 0.000000001 0.000000239 11 6 0.000000137 -0.000000274 -0.000001249 12 6 0.000000197 -0.000001079 0.000001109 13 6 -0.000000103 0.000000317 0.000000227 14 6 -0.000000070 0.000000853 -0.000002237 15 6 0.000000160 -0.000000922 -0.000001195 16 6 -0.000000012 -0.000000618 -0.000000220 17 6 -0.000000229 0.000001585 0.000000606 18 6 0.000000174 -0.000001050 -0.000001176 19 6 0.000000184 -0.000000380 -0.000000005 20 6 -0.000000494 0.000001847 0.000000517 21 6 0.000000264 -0.000001495 0.000003139 22 6 0.000000381 -0.000002314 -0.000001356 23 6 -0.000000138 0.000000845 0.000000393 24 6 0.000000150 -0.000000329 -0.000001235 25 6 -0.000000348 0.000000443 0.000004251 26 6 0.000000642 -0.000001016 -0.000001299 27 6 -0.000000101 0.000001064 -0.000001156 28 6 0.000000170 -0.000000359 -0.000001562 29 6 0.000000038 0.000001548 -0.000000520 30 6 -0.000000225 0.000000807 -0.000000833 31 6 -0.000000241 0.000001460 -0.000000737 32 1 0.000000316 -0.000001067 -0.000001633 33 1 0.000000170 -0.000001165 0.000001174 34 1 0.000000371 -0.000001970 0.000000771 35 1 -0.000000242 0.000001628 -0.000001951 36 1 -0.000000138 0.000001254 -0.000002202 37 1 0.000000011 0.000000568 -0.000003259 38 1 -0.000000296 0.000001284 0.000001483 39 1 -0.000000456 0.000002364 0.000000646 40 1 0.000000242 -0.000001173 -0.000000240 41 1 -0.000000577 0.000002853 0.000000723 42 1 0.000000374 -0.000002365 0.000002870 43 1 0.000000687 -0.000003030 -0.000001809 44 1 -0.000000360 0.000000972 0.000004977 45 1 0.000000406 -0.000002069 -0.000001728 46 1 -0.000000351 0.000001463 -0.000000617 47 1 0.000000177 -0.000001008 -0.000001492 48 1 -0.000000519 0.000002524 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001364 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 0.000000067 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= -1.21D-10 DEPred=-2.44D-11 R= 4.97D+00 Trust test= 4.97D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.49484533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51101 0.48899 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 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90785 A14 1.92515 0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89676 -0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11089 0.00000 -0.00000 0.00000 -0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 -0.00000 0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 0.00000 2.09431 A54 1.92739 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D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.200672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706901 2.571204 2 9 0 -3.564566 -1.105322 1.741166 3 9 0 -7.000134 -1.093522 -1.430090 4 8 0 -0.861770 0.275496 -1.258426 5 7 0 -2.122310 2.034145 0.721373 6 7 0 1.547175 -1.025368 0.236486 7 7 0 -1.818835 2.733230 -0.392164 8 7 0 -3.501170 3.733166 0.724268 9 7 0 8.640346 0.951392 -1.672338 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566801 0.263277 12 6 0 -1.423462 0.801866 1.019796 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802937 -2.518180 -0.931504 15 6 0 0.476648 -1.387757 0.874396 16 6 0 -3.962204 -0.885178 0.468904 17 6 0 -3.505772 -0.253406 -1.770220 18 6 0 2.647601 -0.971229 1.061107 19 6 0 -5.297947 -1.106807 0.179764 20 6 0 -4.837865 -0.462821 -2.111788 21 6 0 -3.127367 2.640795 1.370103 22 6 0 2.399824 -1.308848 2.368513 23 6 0 -5.713304 -0.886414 -1.124690 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675521 3.740232 -0.346792 26 6 0 5.121647 -0.596117 1.253095 27 6 0 4.007555 -0.140655 -0.839285 28 6 0 6.330158 -0.206240 0.701562 29 6 0 5.211356 0.250864 -1.402137 30 6 0 6.381975 0.221128 -0.632900 31 6 0 7.627031 0.623675 -1.206345 32 1 0 -1.531038 -2.011384 1.027983 33 1 0 -0.364673 1.030352 1.166975 34 1 0 -1.837369 0.404574 1.946601 35 1 0 -0.144503 -2.104947 -1.696932 36 1 0 -1.792991 -2.678363 -1.366040 37 1 0 -0.405630 -3.485377 -0.613015 38 1 0 -1.054407 1.230737 -1.320747 39 1 0 -2.797407 0.069867 -2.524663 40 1 0 -5.986398 -1.439297 0.947402 41 1 0 -5.196559 -0.303440 -3.122340 42 1 0 -3.541997 2.262152 2.294084 43 1 0 3.082639 -1.341122 3.205489 44 1 0 -2.695541 4.502747 -1.113338 45 1 0 5.102660 -0.931946 2.284644 46 1 0 3.095847 -0.119980 -1.425704 47 1 0 7.237111 -0.232913 1.296028 48 1 0 5.251802 0.581218 -2.434683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602953 4.267239 6.291518 0.000000 5 N 5.065147 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708537 3.119299 4.802172 7 N 5.923235 4.725797 6.524354 2.776120 1.349364 8 N 7.145667 4.944600 6.338842 4.780481 2.188135 9 N 9.346872 12.839080 15.775455 9.535112 11.078672 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662762 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369910 4.134969 2.417233 2.905931 14 C 3.915661 4.094622 6.378361 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250719 9.964930 4.387510 5.647986 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946698 3.789753 6.065025 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128628 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628526 11.122762 5.182874 6.602928 25 C 7.064428 5.350642 6.575789 4.015616 2.087523 26 C 4.701110 8.714804 12.425155 6.547421 7.725019 27 C 4.970870 8.057687 11.064638 4.905016 6.688845 28 C 6.075240 9.989729 13.528780 7.469769 8.744366 29 C 6.288261 9.420000 12.285302 6.074876 7.840411 30 C 6.762083 10.311612 13.470140 7.270906 8.800224 31 C 8.186766 11.701671 14.729317 8.496097 10.037687 32 H 2.769124 2.337695 6.065938 3.302334 4.099990 33 H 3.271445 3.889746 7.435385 2.588337 2.072547 34 H 3.395932 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951424 6.934974 2.524533 5.185750 36 H 4.785606 3.907386 5.443360 3.099038 5.164637 37 H 3.825308 4.602793 7.062299 3.843018 5.932344 38 H 5.198606 4.597106 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850971 3.412640 6.090053 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172386 6.682421 44 H 7.999578 6.352467 7.067396 4.610143 3.128699 45 H 4.432396 8.685980 12.661082 7.041711 7.965030 46 H 4.899612 7.440503 10.142813 3.980844 6.039815 47 H 6.775535 10.845990 14.521416 8.507384 9.647204 48 H 7.111894 9.900024 12.406607 6.233201 8.151638 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954665 2.253119 0.000000 9 N 7.606857 10.686826 12.684574 0.000000 10 C 3.225047 2.970197 4.486082 10.372403 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574499 2.424895 3.605097 10.418741 1.545763 13 C 4.665273 3.410805 4.381633 11.814034 1.533404 14 C 3.019224 5.375894 7.007237 10.087733 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648318 12.914417 2.574927 17 C 5.491363 3.696592 4.702685 12.206117 2.546351 18 C 1.376179 5.981978 7.749334 6.861573 4.432245 19 C 6.845841 5.213177 5.191361 14.210646 3.864400 20 C 6.826389 4.720846 5.237964 13.559325 3.841438 21 C 6.047908 2.196903 1.322915 12.271495 3.592772 22 C 2.313636 6.461951 7.933926 7.770539 4.805818 23 C 7.388279 5.367058 5.445429 14.481185 4.329588 24 C 2.452006 6.698608 8.599589 5.392198 5.541388 25 C 6.393929 1.322884 1.352374 11.729601 4.116152 26 C 3.740935 7.871576 9.663091 4.830547 6.827411 27 C 2.827272 6.511985 8.592563 4.832112 5.603633 28 C 4.874853 8.731712 10.591244 3.508915 7.926340 29 C 4.211897 7.523681 9.620610 3.510231 6.895703 30 C 5.068025 8.580320 10.576052 2.591130 7.960850 31 C 6.462642 9.712748 11.714651 1.162478 9.278429 32 H 3.327776 4.960948 6.080585 10.932833 2.142672 33 H 2.957526 2.728607 4.163990 9.442367 2.158854 34 H 4.052699 3.300425 3.916868 11.098570 2.193349 35 H 2.786642 5.283348 7.156325 9.301365 2.825794 36 H 4.056746 5.498585 6.956649 11.050948 2.763862 37 H 3.253727 6.380987 7.967311 10.130981 3.498647 38 H 3.779314 1.924604 4.053503 9.705148 1.932045 39 H 5.262973 3.549459 4.946776 11.503293 2.706995 40 H 7.578355 6.047562 5.742866 15.050584 4.727331 41 H 7.568411 5.299457 5.827943 13.969146 4.711577 42 H 6.398529 3.226009 2.151714 12.878668 4.001152 43 H 3.357428 7.319009 8.674756 7.741894 5.824658 44 H 7.098079 2.102355 2.148974 11.892306 4.950476 45 H 4.104285 8.276830 9.910799 5.632041 7.117896 46 H 2.445607 5.776081 7.936608 5.652445 4.823372 47 H 5.841745 9.677714 11.461561 3.490392 8.904958 48 H 4.841541 7.667916 9.824880 3.492912 7.224399 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218422 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108632 5.428065 22 C 3.911239 4.570740 6.186446 4.755026 2.436641 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562505 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696807 8.332072 6.600567 4.727168 27 C 5.215388 5.817256 7.052340 5.366745 4.118163 28 C 7.356755 7.825354 9.435241 7.674178 5.974063 29 C 6.577239 7.084502 8.321767 6.637832 5.503193 30 C 7.538502 7.999594 9.435861 7.695189 6.303438 31 C 8.912709 9.321956 10.734800 9.000619 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117171 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618055 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083039 2.871313 3.912432 6.384234 5.611316 43 H 4.945783 5.447439 7.187881 5.796367 3.496764 44 H 6.481319 4.457013 5.009793 7.273818 6.979392 45 H 6.352774 6.869950 8.599342 6.909112 4.857628 46 H 4.561162 5.220577 6.206729 4.603924 3.709168 47 H 8.296817 8.726545 10.419207 8.650244 6.871339 48 H 7.040627 7.519392 8.571976 6.966037 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287332 6.818537 4.491419 4.968078 22 C 6.653075 7.288287 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159366 25 C 4.869839 4.320256 7.246770 5.536079 5.045453 26 C 9.122217 9.148236 2.509675 10.487172 10.513423 27 C 8.110655 7.571619 2.480084 9.410859 8.942287 28 C 10.317354 10.141866 3.778320 11.674592 11.519787 29 C 9.431097 8.739456 3.759510 10.714062 10.099494 30 C 10.461353 9.964247 4.270471 11.783225 11.337535 31 C 11.806500 11.181525 5.699103 13.113768 12.544876 32 H 2.737056 3.849675 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618194 5.466190 5.743631 34 H 2.891707 4.126895 4.774086 4.169123 5.121120 35 H 4.555603 3.838190 4.085089 5.574608 4.989622 36 H 3.359764 2.996231 5.340806 4.140533 3.838753 37 H 4.536606 4.625542 4.294863 5.497349 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662451 4.779949 7.091270 4.347827 5.340081 43 H 7.571432 8.327542 2.219110 8.913144 9.580147 44 H 5.756532 4.869185 7.952471 6.317573 5.499393 45 H 9.245045 9.539782 2.743337 10.612904 10.879464 46 H 7.347867 6.611949 2.666417 8.602740 7.970699 47 H 11.248744 11.171922 4.654449 12.614968 12.548749 48 H 9.771337 8.822312 4.627364 10.999180 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035103 8.843289 0.000000 24 C 7.812737 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589195 7.941005 0.000000 26 C 8.862139 3.026626 11.096589 1.402550 9.064181 27 C 7.970255 3.773519 9.753600 1.402124 7.743858 28 C 9.899360 4.409308 12.200115 2.423995 9.888172 29 C 9.106667 4.955322 10.987201 2.424555 8.688629 30 C 10.014709 5.216017 12.155833 2.801070 9.721326 31 C 11.241171 6.621023 13.425780 4.229721 10.797885 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204258 3.815494 6.126466 4.642687 3.869750 34 H 2.645209 4.589949 5.111003 6.037931 4.133856 35 H 6.389542 4.861607 5.729208 4.885451 6.511148 36 H 6.128660 5.779459 4.317197 6.388263 6.558665 37 H 6.990750 4.636524 5.931933 5.352009 7.578437 38 H 3.677784 5.656133 5.121141 5.612105 3.142318 39 H 4.678434 7.270161 3.372959 7.412482 4.269609 40 H 4.999988 8.506779 2.161903 9.977064 6.282067 41 H 5.756050 9.426842 2.144175 9.832053 5.514579 42 H 1.081217 6.932735 5.129918 8.201129 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461398 44 H 3.133818 8.477068 6.176575 8.506088 1.081399 45 H 9.018548 2.730277 11.340667 2.164136 9.447423 46 H 7.359811 4.036576 8.847552 2.145799 7.026662 47 H 10.755747 5.070228 13.190914 3.407444 10.804861 48 H 9.430202 5.897188 11.140178 3.408207 8.785277 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136964 8.072391 7.515526 8.387992 33 H 5.722982 4.951031 6.823967 6.188702 7.029342 34 H 7.064718 6.497813 8.284426 7.805267 8.616559 35 H 6.221862 4.672642 7.160943 5.858496 7.009829 36 H 7.681655 6.353248 8.739102 7.592269 8.704861 37 H 6.510067 5.542072 7.606030 6.792109 7.733703 38 H 6.935827 5.266496 7.790150 6.342442 7.536062 39 H 8.799227 7.013724 9.684896 8.089074 9.373511 40 H 11.144194 10.235126 12.380566 11.565754 12.578991 41 H 11.211398 9.484437 12.144829 10.563666 11.854743 42 H 9.182161 8.519814 10.299929 9.712287 10.546006 43 H 2.919662 4.319350 4.254878 5.319405 5.297119 44 H 9.628440 8.158908 10.340777 8.982257 10.048104 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346577 3.260658 0.000000 34 H 9.978173 2.602797 1.779958 0.000000 35 H 8.251230 3.058823 4.252122 4.736964 0.000000 36 H 9.983274 2.498964 4.712836 4.525489 1.776459 37 H 9.042123 2.476301 4.854055 4.871676 1.774444 38 H 8.703389 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307736 4.524259 4.585401 3.528860 40 H 13.936281 4.492662 6.144199 4.648946 6.446963 41 H 12.999039 5.794678 6.597299 6.122058 5.549818 42 H 11.818832 4.889794 3.589303 2.545014 6.822224 43 H 6.631455 5.145561 4.654394 5.370171 5.918751 44 H 11.027753 6.955230 4.763434 5.186011 7.107039 45 H 4.580328 6.837422 5.915363 7.075632 6.690412 46 H 4.597038 5.568309 4.474422 5.998685 3.809663 47 H 2.673509 8.950713 7.707114 9.120078 8.182332 48 H 2.674384 8.044784 6.687185 8.335658 6.072880 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691988 2.415591 0.000000 40 H 4.946914 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163945 4.507652 5.346106 4.635663 43 H 6.816073 5.598823 6.649543 8.330694 9.346445 44 H 7.242016 8.324911 3.666387 4.653240 7.098188 45 H 7.995466 6.727384 7.455570 9.302910 11.180914 46 H 5.518118 4.924095 4.365784 5.997850 9.479420 47 H 9.726745 8.522586 8.816976 10.741551 13.283001 48 H 7.835558 7.201542 6.436692 8.065937 11.908741 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596055 0.000000 44 H 5.778461 4.165007 9.283880 0.000000 45 H 11.649224 9.215880 2.257402 10.094262 0.000000 46 H 8.466182 7.973228 4.789500 7.416695 4.295727 47 H 13.195571 11.109034 4.704658 11.264506 2.453954 48 H 10.508270 10.125101 6.341309 8.960167 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470951106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2340 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2796 2556. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000462 -0.000002539 -0.000001718 2 9 0.000000367 -0.000001859 -0.000000338 3 9 -0.000000213 0.000001115 0.000000339 4 8 -0.000000221 0.000001161 0.000000475 5 7 0.000000089 -0.000000855 0.000002446 6 7 0.000000310 -0.000000120 -0.000001171 7 7 -0.000000197 0.000000346 0.000003031 8 7 0.000000003 -0.000000804 0.000004341 9 7 -0.000000267 0.000001980 -0.000000629 10 6 0.000000036 0.000000081 0.000000161 11 6 0.000000093 -0.000000291 -0.000001299 12 6 0.000000166 -0.000001050 0.000001143 13 6 -0.000000056 0.000000356 0.000000116 14 6 -0.000000062 0.000000837 -0.000002260 15 6 0.000000242 -0.000000895 -0.000001251 16 6 0.000000085 -0.000000672 0.000000100 17 6 -0.000000360 0.000001583 0.000000436 18 6 0.000000183 -0.000000983 -0.000001472 19 6 0.000000096 -0.000000401 0.000000049 20 6 -0.000000378 0.000001859 0.000000558 21 6 0.000000146 -0.000001467 0.000003282 22 6 0.000000554 -0.000002189 -0.000001746 23 6 -0.000000185 0.000000895 0.000000150 24 6 0.000000126 -0.000000353 -0.000001194 25 6 -0.000000208 0.000000180 0.000004314 26 6 0.000000127 -0.000001077 -0.000001490 27 6 -0.000000192 0.000000930 -0.000000703 28 6 0.000000118 -0.000000517 -0.000001166 29 6 -0.000000388 0.000001553 -0.000000673 30 6 -0.000000110 0.000000865 -0.000000925 31 6 -0.000000271 0.000001437 -0.000000720 32 1 0.000000248 -0.000001083 -0.000001587 33 1 0.000000185 -0.000001181 0.000001171 34 1 0.000000335 -0.000002026 0.000000841 35 1 -0.000000237 0.000001646 -0.000001941 36 1 -0.000000162 0.000001258 -0.000002201 37 1 0.000000010 0.000000568 -0.000003240 38 1 -0.000000305 0.000001222 0.000001527 39 1 -0.000000475 0.000002335 0.000000695 40 1 0.000000211 -0.000001181 -0.000000199 41 1 -0.000000563 0.000002836 0.000000776 42 1 0.000000316 -0.000002415 0.000003011 43 1 0.000000643 -0.000003042 -0.000001813 44 1 -0.000000373 0.000000949 0.000005005 45 1 0.000000469 -0.000002069 -0.000001814 46 1 -0.000000216 0.000001509 -0.000000585 47 1 0.000000287 -0.000001023 -0.000001489 48 1 -0.000000470 0.000002591 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001363 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 0.000000035 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= 5.14D-11 DEPred=-1.20D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.65618868D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57102 0.42898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.704979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706903 2.571204 2 9 0 -3.564566 -1.105320 1.741168 3 9 0 -7.000135 -1.093522 -1.430088 4 8 0 -0.861769 0.275492 -1.258428 5 7 0 -2.122308 2.034145 0.721369 6 7 0 1.547175 -1.025369 0.236487 7 7 0 -1.818832 2.733228 -0.392169 8 7 0 -3.501166 3.733168 0.724263 9 7 0 8.640344 0.951399 -1.672335 10 6 0 -1.551566 -0.213999 -0.138218 11 6 0 -0.886395 -1.566802 0.263279 12 6 0 -1.423460 0.801866 1.019794 13 6 0 -3.028292 -0.454897 -0.473745 14 6 0 -0.802938 -2.518183 -0.931501 15 6 0 0.476648 -1.387759 0.874397 16 6 0 -3.962204 -0.885177 0.468905 17 6 0 -3.505772 -0.253408 -1.770220 18 6 0 2.647601 -0.971230 1.061108 19 6 0 -5.297947 -1.106806 0.179766 20 6 0 -4.837865 -0.462823 -2.111787 21 6 0 -3.127364 2.640798 1.370099 22 6 0 2.399824 -1.308849 2.368514 23 6 0 -5.713305 -0.886414 -1.124688 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675517 3.740232 -0.346797 26 6 0 5.121648 -0.596128 1.253092 27 6 0 4.007551 -0.140643 -0.839281 28 6 0 6.330159 -0.206249 0.701560 29 6 0 5.211353 0.250878 -1.402132 30 6 0 6.381973 0.221131 -0.632899 31 6 0 7.627028 0.623681 -1.206343 32 1 0 -1.531039 -2.011384 1.027984 33 1 0 -0.364671 1.030352 1.166973 34 1 0 -1.837368 0.404575 1.946599 35 1 0 -0.144504 -2.104952 -1.696930 36 1 0 -1.792992 -2.678365 -1.366037 37 1 0 -0.405633 -3.485380 -0.613011 38 1 0 -1.054407 1.230733 -1.320749 39 1 0 -2.797408 0.069863 -2.524664 40 1 0 -5.986398 -1.439294 0.947404 41 1 0 -5.196560 -0.303444 -3.122339 42 1 0 -3.541994 2.262157 2.294082 43 1 0 3.082639 -1.341123 3.205489 44 1 0 -2.695537 4.502746 -1.113345 45 1 0 5.102663 -0.931967 2.284638 46 1 0 3.095843 -0.119959 -1.425697 47 1 0 7.237114 -0.232930 1.296023 48 1 0 5.251796 0.581242 -2.434675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065149 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708537 3.119298 4.802170 7 N 5.923238 4.725798 6.524354 2.776120 1.349364 8 N 7.145669 4.944601 6.338844 4.780481 2.188135 9 N 9.346871 12.839078 15.775455 9.535110 11.078666 10 C 3.854547 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662764 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905931 14 C 3.915659 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250719 9.964930 4.387510 5.647985 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651438 21 C 5.946701 3.789754 6.065027 4.199612 1.341273 22 C 1.711199 6.000745 10.140758 5.128629 5.859895 23 C 7.488705 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628525 11.122762 5.182873 6.602925 25 C 7.064430 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714804 12.425155 6.547422 7.725022 27 C 4.970870 8.057685 11.064637 4.905011 6.688835 28 C 6.075239 9.989729 13.528781 7.469769 8.744367 29 C 6.288261 9.419998 12.285301 6.074872 7.840400 30 C 6.762082 10.311610 13.470139 7.270904 8.800219 31 C 8.186766 11.701669 14.729316 8.496095 10.037681 32 H 2.769124 2.337695 6.065938 3.302334 4.099990 33 H 3.271447 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303302 6.348265 3.352709 2.058610 35 H 4.378572 4.951425 6.934975 2.524533 5.185750 36 H 4.785605 3.907386 5.443360 3.099037 5.164636 37 H 3.825306 4.602793 7.062299 3.843018 5.932344 38 H 5.198607 4.597106 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850974 3.412642 6.090054 4.873475 2.130943 43 H 2.446807 6.810667 11.100100 6.172387 6.682422 44 H 7.999580 6.352468 7.067397 4.610144 3.128699 45 H 4.432395 8.685981 12.661082 7.041713 7.965038 46 H 4.899611 7.440498 10.142811 3.980836 6.039798 47 H 6.775535 10.845990 14.521417 8.507386 9.647208 48 H 7.111893 9.900020 12.406605 6.233195 8.151623 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606856 10.686820 12.684565 0.000000 10 C 3.225046 2.970197 4.486082 10.372401 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574497 2.424895 3.605097 10.418737 1.545763 13 C 4.665272 3.410805 4.381635 11.814032 1.533405 14 C 3.019225 5.375894 7.007237 10.087735 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648319 12.914415 2.574927 17 C 5.491363 3.696592 4.702686 12.206116 2.546351 18 C 1.376179 5.981977 7.749333 6.861573 4.432244 19 C 6.845841 5.213177 5.191362 14.210645 3.864400 20 C 6.826389 4.720847 5.237966 13.559324 3.841438 21 C 6.047905 2.196903 1.322916 12.271488 3.592773 22 C 2.313636 6.461952 7.933926 7.770539 4.805818 23 C 7.388279 5.367058 5.445430 14.481184 4.329588 24 C 2.452006 6.698605 8.599585 5.392198 5.541387 25 C 6.393927 1.322884 1.352374 11.729593 4.116152 26 C 3.740935 7.871579 9.663094 4.830547 6.827412 27 C 2.827273 6.511973 8.592550 4.832112 5.603629 28 C 4.874852 8.731714 10.591245 3.508915 7.926341 29 C 4.211897 7.523669 9.620597 3.510231 6.895699 30 C 5.068025 8.580314 10.576045 2.591130 7.960848 31 C 6.462642 9.712742 11.714643 1.162478 9.278427 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957524 2.728607 4.163989 9.442362 2.158854 34 H 4.052697 3.300425 3.916868 11.098565 2.193349 35 H 2.786642 5.283348 7.156326 9.301367 2.825795 36 H 4.056747 5.498585 6.956649 11.050950 2.763861 37 H 3.253729 6.380987 7.967312 10.130986 3.498647 38 H 3.779313 1.924604 4.053503 9.705144 1.932045 39 H 5.262972 3.549459 4.946777 11.503292 2.706995 40 H 7.578355 6.047562 5.742868 15.050583 4.727331 41 H 7.568411 5.299458 5.827945 13.969146 4.711577 42 H 6.398528 3.226009 2.151714 12.878661 4.001153 43 H 3.357428 7.319010 8.674756 7.741893 5.824658 44 H 7.098077 2.102355 2.148974 11.892297 4.950476 45 H 4.104284 8.276838 9.910809 5.632041 7.117898 46 H 2.445608 5.776062 7.936589 5.652445 4.823366 47 H 5.841745 9.677719 11.461566 3.490392 8.904959 48 H 4.841542 7.667898 9.824860 3.492912 7.224394 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570741 6.186446 4.755026 2.436641 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562503 7.038337 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696809 8.332073 6.600565 4.727167 27 C 5.215389 5.817248 7.052338 5.366750 4.118163 28 C 7.356755 7.825355 9.435241 7.674177 5.974062 29 C 6.577239 7.084494 8.321765 6.637837 5.503194 30 C 7.538502 7.999590 9.435859 7.695190 6.303438 31 C 8.912709 9.321952 10.734798 9.000621 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611316 43 H 4.945783 5.447440 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352773 6.869956 8.599343 6.909107 4.857627 46 H 4.561163 5.220564 6.206724 4.603933 3.709168 47 H 8.296817 8.726548 10.419208 8.650241 6.871338 48 H 7.040628 7.519381 8.571972 6.966044 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818536 4.491420 4.968079 22 C 6.653075 7.288288 1.372841 8.005443 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791058 1.469612 9.261216 9.159366 25 C 4.869840 4.320257 7.246768 5.536080 5.045454 26 C 9.122218 9.148237 2.509675 10.487172 10.513424 27 C 8.110652 7.571617 2.480084 9.410857 8.942285 28 C 10.317354 10.141866 3.778320 11.674592 11.519788 29 C 9.431094 8.739454 3.759510 10.714060 10.099493 30 C 10.461352 9.964246 4.270471 11.783224 11.337534 31 C 11.806499 11.181524 5.699102 13.113766 12.544875 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891707 4.126895 4.774085 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359764 2.996230 5.340806 4.140533 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662452 4.779951 7.091269 4.347828 5.340082 43 H 7.571432 8.327543 2.219110 8.913144 9.580147 44 H 5.756533 4.869185 7.952470 6.317574 5.499394 45 H 9.245046 9.539783 2.743337 10.612904 10.879465 46 H 7.347863 6.611945 2.666417 8.602737 7.970696 47 H 11.248745 11.171923 4.654449 12.614969 12.548750 48 H 9.771334 8.822309 4.627364 10.999177 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035104 8.843290 0.000000 24 C 7.812734 2.537657 9.795540 0.000000 25 C 2.088218 7.656711 5.589196 7.941001 0.000000 26 C 8.862142 3.026626 11.096590 1.402550 9.064184 27 C 7.970244 3.773518 9.753598 1.402124 7.743845 28 C 9.899361 4.409308 12.200115 2.423994 9.888173 29 C 9.106655 4.955321 10.987199 2.424555 8.688615 30 C 10.014703 5.216017 12.155832 2.801069 9.721320 31 C 11.241164 6.621023 13.425779 4.229721 10.797877 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815494 6.126466 4.642685 3.869750 34 H 2.645209 4.589949 5.111002 6.037929 4.133856 35 H 6.389543 4.861606 5.729210 4.885452 6.511149 36 H 6.128661 5.779459 4.317197 6.388264 6.558665 37 H 6.990751 4.636524 5.931932 5.352011 7.578437 38 H 3.677784 5.656134 5.121141 5.612103 3.142318 39 H 4.678435 7.270161 3.372959 7.412482 4.269610 40 H 4.999990 8.506779 2.161903 9.977064 6.282068 41 H 5.756052 9.426842 2.144175 9.832053 5.514581 42 H 1.081217 6.932736 5.129920 8.201126 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461399 44 H 3.133818 8.477068 6.176576 8.506085 1.081399 45 H 9.018557 2.730277 11.340667 2.164136 9.447432 46 H 7.359793 4.036575 8.847550 2.145799 7.026642 47 H 10.755751 5.070228 13.190914 3.407444 10.804866 48 H 9.430185 5.897187 11.140176 3.408207 8.785257 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722984 4.951022 6.823968 6.188693 7.029338 34 H 7.064720 6.497806 8.284427 7.805260 8.616556 35 H 6.221859 4.672647 7.160941 5.858501 7.009831 36 H 7.681653 6.353252 8.739101 7.592273 8.704862 37 H 6.510065 5.542080 7.606029 6.792117 7.733706 38 H 6.935829 5.266489 7.790151 6.342435 7.536059 39 H 8.799228 7.013722 9.684896 8.089072 9.373510 40 H 11.144194 10.235124 12.380566 11.565752 12.578990 41 H 11.211399 9.484436 12.144830 10.563665 11.854742 42 H 9.182164 8.519803 10.299929 9.712276 10.546000 43 H 2.919662 4.319349 4.254877 5.319404 5.297118 44 H 9.628443 8.158895 10.340778 8.982243 10.048096 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346573 3.260657 0.000000 34 H 9.978169 2.602797 1.779958 0.000000 35 H 8.251232 3.058822 4.252122 4.736964 0.000000 36 H 9.983276 2.498964 4.712836 4.525489 1.776459 37 H 9.042127 2.476301 4.854055 4.871676 1.774444 38 H 8.703385 4.031756 2.589334 3.459932 3.477964 39 H 10.522051 4.307735 4.524260 4.585401 3.528861 40 H 13.936279 4.492662 6.144199 4.648946 6.446964 41 H 12.999039 5.794678 6.597299 6.122058 5.549819 42 H 11.818825 4.889795 3.589303 2.545015 6.822225 43 H 6.631454 5.145561 4.654394 5.370171 5.918750 44 H 11.027745 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837420 5.915371 7.075638 6.690406 46 H 4.597038 5.568310 4.474406 5.998674 3.809673 47 H 2.673509 8.950712 7.707118 9.120081 8.182329 48 H 2.674384 8.044786 6.687173 8.335648 6.072887 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691988 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346108 4.635665 43 H 6.816073 5.598823 6.649543 8.330695 9.346445 44 H 7.242016 8.324911 3.666387 4.653241 7.098189 45 H 7.995461 6.727377 7.455575 9.302911 11.180915 46 H 5.518125 4.924109 4.365771 5.997846 9.479418 47 H 9.726743 8.522582 8.816979 10.741552 13.283001 48 H 7.835564 7.201554 6.436681 8.065934 11.908738 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472026 7.596055 0.000000 44 H 5.778463 4.165007 9.283881 0.000000 45 H 11.649224 9.215889 2.257403 10.094271 0.000000 46 H 8.466180 7.973212 4.789499 7.416674 4.295727 47 H 13.195572 11.109038 4.704658 11.264512 2.453955 48 H 10.508268 10.125086 6.341307 8.960146 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471544880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000420 -0.000002554 -0.000001582 2 9 0.000000373 -0.000001865 -0.000000325 3 9 -0.000000179 0.000001117 0.000000350 4 8 -0.000000261 0.000001196 0.000000509 5 7 0.000000222 -0.000000824 0.000002246 6 7 0.000000404 -0.000000161 -0.000001031 7 7 -0.000000249 0.000000412 0.000003119 8 7 -0.000000025 -0.000000720 0.000004319 9 7 -0.000000127 0.000002016 -0.000000697 10 6 0.000000067 0.000000109 0.000000118 11 6 0.000000069 -0.000000326 -0.000001317 12 6 0.000000141 -0.000001045 0.000001158 13 6 -0.000000006 0.000000365 0.000000122 14 6 -0.000000067 0.000000847 -0.000002250 15 6 0.000000264 -0.000000844 -0.000001405 16 6 0.000000130 -0.000000676 0.000000143 17 6 -0.000000424 0.000001587 0.000000369 18 6 0.000000178 -0.000000907 -0.000001582 19 6 0.000000021 -0.000000413 0.000000012 20 6 -0.000000323 0.000001864 0.000000594 21 6 0.000000058 -0.000001474 0.000003367 22 6 0.000000625 -0.000002179 -0.000001859 23 6 -0.000000214 0.000000896 0.000000107 24 6 0.000000094 -0.000000361 -0.000001182 25 6 -0.000000116 0.000000010 0.000004284 26 6 -0.000000002 -0.000001060 -0.000001556 27 6 -0.000000171 0.000000872 -0.000000569 28 6 0.000000143 -0.000000474 -0.000001232 29 6 -0.000000354 0.000001527 -0.000000649 30 6 0.000000066 0.000000912 -0.000001009 31 6 -0.000000640 0.000001327 -0.000000540 32 1 0.000000224 -0.000001097 -0.000001567 33 1 0.000000185 -0.000001188 0.000001163 34 1 0.000000324 -0.000002036 0.000000869 35 1 -0.000000233 0.000001651 -0.000001942 36 1 -0.000000168 0.000001254 -0.000002203 37 1 0.000000017 0.000000569 -0.000003240 38 1 -0.000000293 0.000001206 0.000001512 39 1 -0.000000480 0.000002338 0.000000715 40 1 0.000000216 -0.000001185 -0.000000189 41 1 -0.000000559 0.000002836 0.000000797 42 1 0.000000301 -0.000002441 0.000003047 43 1 0.000000626 -0.000003053 -0.000001795 44 1 -0.000000383 0.000000958 0.000005019 45 1 0.000000488 -0.000002035 -0.000001809 46 1 -0.000000186 0.000001490 -0.000000596 47 1 0.000000271 -0.000000998 -0.000001484 48 1 -0.000000463 0.000002556 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005019 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000054 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.18D-11 DEPred=-3.70D-12 R=-5.89D+00 Trust test=-5.89D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.25761465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 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2.08240 A40 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12350 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13354 -0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39699 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98875 D11 1.09639 -0.00000 0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 0.00000 0.00000 -0.00000 -0.00000 -3.12600 D13 2.10485 -0.00000 0.00000 -0.00001 -0.00001 2.10485 D14 -2.09320 -0.00000 0.00000 -0.00001 -0.00001 -2.09320 D15 -0.03240 0.00000 0.00000 -0.00001 -0.00001 -0.03241 D16 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 0.00000 0.00000 0.04528 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12303 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 0.00000 0.00000 -0.00000 -0.00000 0.00473 D25 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91715 -0.00000 0.00000 -0.00000 -0.00000 -0.91715 D31 1.24912 0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 -0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00000 -0.00000 -2.98774 D34 -0.82147 -0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00000 -0.00000 1.22742 D36 1.17938 0.00000 0.00000 -0.00000 -0.00000 1.17938 D37 -2.93754 0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 0.00000 0.00000 -0.00000 -0.00000 -0.88865 D39 1.16920 -0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16579 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 0.00000 -0.00000 -0.00000 -1.06801 D58 3.11316 0.00000 0.00000 -0.00000 -0.00000 3.11316 D59 1.02340 0.00000 0.00000 -0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00000 -0.00000 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00000 -0.00000 -1.02610 D63 1.92639 -0.00000 0.00000 -0.00002 -0.00002 1.92638 D64 -1.24224 -0.00000 0.00000 -0.00001 -0.00001 -1.24225 D65 -2.17899 -0.00000 0.00000 -0.00002 -0.00002 -2.17900 D66 0.93557 -0.00000 0.00000 -0.00001 -0.00001 0.93555 D67 -0.11185 -0.00000 0.00000 -0.00002 -0.00002 -0.11187 D68 3.00270 -0.00000 0.00000 -0.00002 -0.00002 3.00269 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04984 -0.00000 0.00000 -0.00005 -0.00005 -3.04989 D90 0.09230 -0.00000 0.00000 -0.00005 -0.00005 0.09225 D91 0.09598 -0.00000 0.00000 -0.00005 -0.00005 0.09593 D92 -3.04506 -0.00000 0.00000 -0.00005 -0.00005 -3.04512 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 0.00000 0.00000 -0.00000 -0.00000 -3.13684 D102 0.01184 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00577 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 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 0.000038 0.000004 NO Predicted change in Energy=-1.009979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706886 2.571201 2 9 0 -3.564568 -1.105340 1.741160 3 9 0 -7.000130 -1.093524 -1.430103 4 8 0 -0.861771 0.275514 -1.258418 5 7 0 -2.122322 2.034143 0.721390 6 7 0 1.547180 -1.025366 0.236481 7 7 0 -1.818845 2.733238 -0.392140 8 7 0 -3.501193 3.733156 0.724290 9 7 0 8.640360 0.951353 -1.672349 10 6 0 -1.551568 -0.213991 -0.138213 11 6 0 -0.886391 -1.566795 0.263271 12 6 0 -1.423469 0.801865 1.019807 13 6 0 -3.028292 -0.454893 -0.473745 14 6 0 -0.802931 -2.518165 -0.931517 15 6 0 0.476652 -1.387751 0.874391 16 6 0 -3.962203 -0.885186 0.468898 17 6 0 -3.505770 -0.253392 -1.770220 18 6 0 2.647604 -0.971222 1.061104 19 6 0 -5.297946 -1.106817 0.179754 20 6 0 -4.837862 -0.462809 -2.111791 21 6 0 -3.127387 2.640782 1.370119 22 6 0 2.399824 -1.308833 2.368511 23 6 0 -5.713302 -0.886414 -1.124698 24 6 0 3.942200 -0.567592 0.494655 25 6 0 -2.675537 3.740235 -0.346765 26 6 0 5.121642 -0.596069 1.253107 27 6 0 4.007571 -0.140712 -0.839306 28 6 0 6.330155 -0.206202 0.701573 29 6 0 5.211375 0.250797 -1.402159 30 6 0 6.381984 0.221108 -0.632907 31 6 0 7.627042 0.623645 -1.206354 32 1 0 -1.531032 -2.011387 1.027974 33 1 0 -0.364682 1.030355 1.166990 34 1 0 -1.837377 0.404565 1.946609 35 1 0 -0.144502 -2.104923 -1.696944 36 1 0 -1.792985 -2.678351 -1.366051 37 1 0 -0.405617 -3.485362 -0.613036 38 1 0 -1.054410 1.230755 -1.320729 39 1 0 -2.797406 0.069890 -2.524658 40 1 0 -5.986397 -1.439316 0.947389 41 1 0 -5.196555 -0.303421 -3.122342 42 1 0 -3.542020 2.262130 2.294095 43 1 0 3.082637 -1.341107 3.205488 44 1 0 -2.695558 4.502756 -1.113305 45 1 0 5.102647 -0.931849 2.284673 46 1 0 3.095871 -0.120072 -1.425737 47 1 0 7.237101 -0.232837 1.296052 48 1 0 5.251829 0.581108 -2.434719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602945 4.267239 6.291518 0.000000 5 N 5.065134 3.602270 6.180958 2.932816 0.000000 6 N 2.560107 5.329204 8.708540 3.119304 4.802185 7 N 5.923221 4.725801 6.524354 2.776119 1.349364 8 N 7.145655 4.944601 6.338833 4.780477 2.188135 9 N 9.346872 12.839092 15.775460 9.535124 11.078707 10 C 3.854538 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361550 2.389612 3.834600 12 C 3.662749 2.956701 6.379162 2.404758 1.447742 13 C 5.009912 2.369911 4.134969 2.417233 2.905930 14 C 3.915667 4.094620 6.378360 2.813355 5.019602 15 C 1.747746 4.142764 7.829402 3.017730 4.299701 16 C 5.223069 1.351011 3.588678 3.734103 3.459970 17 C 6.249380 3.613732 3.609994 2.744525 3.654431 18 C 2.535797 6.250723 9.964931 4.387510 5.647993 19 C 6.529319 2.332935 2.342915 4.864033 4.499287 20 C 7.394558 4.108449 2.353275 4.133118 4.651434 21 C 5.946686 3.789753 6.065017 4.199609 1.341273 22 C 1.711199 6.000745 10.140757 5.128622 5.859889 23 C 7.488703 3.588611 1.338692 4.990521 4.983255 24 C 3.976587 7.628532 11.122764 5.182878 6.602943 25 C 7.064414 5.350645 6.575786 4.015614 2.087523 26 C 4.701109 8.714803 12.425153 6.547415 7.725008 27 C 4.970871 8.057704 11.064645 4.905037 6.688898 28 C 6.075239 9.989731 13.528780 7.469767 8.744365 29 C 6.288262 9.420017 12.285310 6.074897 7.840465 30 C 6.762083 10.311622 13.470144 7.270916 8.800253 31 C 8.186767 11.701682 14.729322 8.496108 10.037719 32 H 2.769125 2.337696 6.065941 3.302334 4.099991 33 H 3.271430 3.889747 7.435384 2.588336 2.072547 34 H 3.395921 2.303304 6.348265 3.352709 2.058611 35 H 4.378582 4.951422 6.934968 2.524531 5.185748 36 H 4.785611 3.907381 5.443358 3.099042 5.164637 37 H 3.825320 4.602794 7.062301 3.843017 5.932344 38 H 5.198593 4.597107 6.384812 0.976462 2.440517 39 H 6.457112 4.490758 4.496051 2.322139 3.853682 40 H 6.932520 2.570383 2.607622 5.836781 5.200679 41 H 8.350050 5.192312 2.596309 4.753918 5.448797 42 H 5.850962 3.412638 6.090041 4.873472 2.130944 43 H 2.446806 6.810666 11.100099 6.172380 6.682414 44 H 7.999563 6.352471 7.067394 4.610142 3.128699 45 H 4.432395 8.685972 12.661078 7.041697 7.964995 46 H 4.899613 7.440526 10.142824 3.980881 6.039896 47 H 6.775534 10.845987 14.521414 8.507377 9.647188 48 H 7.111894 9.900046 12.406617 6.233232 8.151714 6 7 8 9 10 6 N 0.000000 7 N 5.084525 0.000000 8 N 6.954678 2.253119 0.000000 9 N 7.606856 10.686862 12.684621 0.000000 10 C 3.225053 2.970197 4.486080 10.372415 0.000000 11 C 2.493217 4.448519 5.927833 10.042244 1.560042 12 C 3.574511 2.424895 3.605098 10.418767 1.545763 13 C 4.665277 3.410806 4.381629 11.814043 1.533404 14 C 3.019220 5.375894 7.007233 10.087721 2.549315 15 C 1.297799 4.884256 6.486097 8.865857 2.552794 16 C 5.516065 4.292827 4.648315 12.914427 2.574927 17 C 5.491366 3.696590 4.702676 12.206124 2.546351 18 C 1.376179 5.981982 7.749343 6.861572 4.432247 19 C 6.845845 5.213178 5.191356 14.210655 3.864400 20 C 6.826391 4.720845 5.237953 13.559330 3.841438 21 C 6.047921 2.196903 1.322916 12.271538 3.592770 22 C 2.313635 6.461943 7.933922 7.770540 4.805814 23 C 7.388282 5.367058 5.445420 14.481191 4.329588 24 C 2.452005 6.698621 8.599608 5.392199 5.541394 25 C 6.393940 1.322884 1.352374 11.729644 4.116151 26 C 3.740936 7.871562 9.663080 4.830547 6.827407 27 C 2.827270 6.512040 8.592625 4.832111 5.603653 28 C 4.874853 8.731708 10.591245 3.508915 7.926340 29 C 4.211895 7.523739 9.620678 3.510231 6.895722 30 C 5.068024 8.580348 10.576089 2.591130 7.960860 31 C 6.462642 9.712781 11.714694 1.162479 9.278440 32 H 3.327775 4.960950 6.080586 10.932831 2.142673 33 H 2.957541 2.728606 4.163991 9.442397 2.158854 34 H 4.052711 3.300425 3.916869 11.098595 2.193349 35 H 2.786640 5.283346 7.156319 9.301356 2.825792 36 H 4.056744 5.498588 6.956645 11.050939 2.763863 37 H 3.253717 6.380987 7.967310 10.130957 3.498647 38 H 3.779320 1.924603 4.053499 9.705167 1.932045 39 H 5.262975 3.549456 4.946766 11.503300 2.706995 40 H 7.578358 6.047564 5.742862 15.050592 4.727331 41 H 7.568412 5.299455 5.827930 13.969150 4.711576 42 H 6.398544 3.226009 2.151714 12.878711 4.001150 43 H 3.357428 7.318999 8.674751 7.741895 5.824653 44 H 7.098090 2.102355 2.148974 11.892351 4.950476 45 H 4.104287 8.276789 9.910758 5.632041 7.117884 46 H 2.445603 5.776170 7.936701 5.652444 4.823404 47 H 5.841746 9.677694 11.461543 3.490393 8.904953 48 H 4.841539 7.668000 9.824975 3.492912 7.224426 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902762 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822145 4.485580 17 C 3.566688 3.637828 1.396221 3.624632 4.913290 18 C 3.671562 4.440629 5.902386 4.274314 2.218422 19 C 4.436256 4.400037 2.450183 4.840660 5.823007 20 C 4.740657 4.802539 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604561 6.108630 5.428068 22 C 3.911238 4.570735 6.186443 4.755029 2.436640 23 C 5.068377 5.084471 2.796288 5.177999 6.524049 24 C 4.936318 5.562518 7.038342 5.324938 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165917 6.696800 8.332069 6.600575 4.727168 27 C 5.215386 5.817297 7.052355 5.366722 4.118161 28 C 7.356756 7.825354 9.435240 7.674182 5.974063 29 C 6.577237 7.084543 8.321782 6.637810 5.503192 30 C 7.538502 7.999616 9.435868 7.695179 6.303438 31 C 8.912708 9.321980 10.734808 9.000608 7.713838 32 H 1.094529 2.815319 2.630517 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145815 2.576954 34 H 2.761207 1.090013 2.831088 4.230371 3.117175 35 H 2.163891 4.179224 3.540489 1.090952 2.740790 36 H 2.170751 4.235654 2.695544 1.093017 3.440418 37 H 2.163321 4.699204 4.010183 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777449 3.744232 39 H 3.755432 3.871269 2.129542 3.635115 4.939403 40 H 5.147264 5.084136 3.426236 5.618053 6.463666 41 H 5.624590 5.710975 3.426277 5.385976 7.023882 42 H 5.083039 2.871314 3.912425 6.384231 5.611320 43 H 4.945782 5.447433 7.187878 5.796371 3.496763 44 H 6.481319 4.457014 5.009793 7.273817 6.979393 45 H 6.352778 6.869923 8.599333 6.909133 4.857630 46 H 4.561159 5.220641 6.206752 4.603885 3.709166 47 H 8.296819 8.726534 10.419203 8.650254 6.871339 48 H 7.040624 7.519448 8.571996 6.966004 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636842 6.811438 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733841 4.287324 6.818547 4.491413 4.968068 22 C 6.653074 7.288284 1.372840 8.005443 8.554119 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910823 7.791061 1.469612 9.261221 9.159368 25 C 4.869840 4.320251 7.246776 5.536079 5.045448 26 C 9.122215 9.148233 2.509674 10.487171 10.513420 27 C 8.110668 7.571631 2.480083 9.410870 8.942295 28 C 10.317354 10.141865 3.778319 11.674593 11.519786 29 C 9.431111 8.739468 3.759510 10.714074 10.099503 30 C 10.461361 9.964252 4.270471 11.783232 11.337539 31 C 11.806509 11.181532 5.699102 13.113775 12.544881 32 H 2.737058 3.849678 4.306280 3.965773 4.815738 33 H 4.135068 4.487945 3.618202 5.466190 5.743630 34 H 2.891707 4.126894 4.774093 4.169123 5.121119 35 H 4.555599 3.838185 4.085091 5.574603 4.989616 36 H 3.359761 2.996233 5.340806 4.140529 3.838754 37 H 4.536607 4.625543 4.294858 5.497351 5.570178 38 H 4.016868 2.900672 4.922067 5.071813 4.220005 39 H 3.351165 1.084190 6.602253 3.866676 2.148880 40 H 2.152527 3.865917 8.647428 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662444 4.779940 7.091282 4.347818 5.340069 43 H 7.571431 8.327539 2.219110 8.913143 9.580144 44 H 5.756533 4.869181 7.952476 6.317574 5.499389 45 H 9.245037 9.539775 2.743338 10.612898 10.879458 46 H 7.347888 6.611967 2.666417 8.602757 7.970713 47 H 11.248741 11.171917 4.654449 12.614966 12.548746 48 H 9.771356 8.822329 4.627364 10.999196 10.148690 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035094 8.843288 0.000000 24 C 7.812756 2.537657 9.795543 0.000000 25 C 2.088218 7.656703 5.589193 7.941020 0.000000 26 C 8.862131 3.026624 11.096587 1.402549 9.064167 27 C 7.970313 3.773520 9.753609 1.402124 7.743919 28 C 9.899362 4.409307 12.200115 2.423994 9.888168 29 C 9.106728 4.955323 10.987210 2.424555 8.688694 30 C 10.014743 5.216018 12.155838 2.801070 9.721359 31 C 11.241210 6.621023 13.425786 4.229721 10.797924 32 H 4.930323 4.212155 4.836418 5.685529 6.023367 33 H 3.204259 3.815488 6.126465 4.642704 3.869749 34 H 2.645209 4.589946 5.111002 6.037944 4.133857 35 H 6.389538 4.861613 5.729203 4.885450 6.511144 36 H 6.128656 5.779462 4.317195 6.388260 6.558665 37 H 6.990749 4.636529 5.931934 5.351997 7.578436 38 H 3.677781 5.656124 5.121142 5.612110 3.142316 39 H 4.678425 7.270157 3.372959 7.412484 4.269603 40 H 4.999984 8.506780 2.161903 9.977068 6.282068 41 H 5.756039 9.426839 2.144175 9.832054 5.514573 42 H 1.081217 6.932736 5.129906 8.201150 3.147973 43 H 7.601869 1.080651 9.814571 2.947166 8.461389 44 H 3.133819 8.477059 6.176573 8.506103 1.081398 45 H 9.018512 2.730274 11.340662 2.164136 9.447379 46 H 7.359895 4.036577 8.847566 2.145798 7.026756 47 H 10.755733 5.070226 13.190911 3.407444 10.804839 48 H 9.430287 5.897189 11.140191 3.408206 8.785372 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136960 8.072391 7.515522 8.387991 33 H 5.722973 4.951082 6.823967 6.188751 7.029368 34 H 7.064712 6.497851 8.284427 7.805305 8.616581 35 H 6.221873 4.672619 7.160950 5.858475 7.009822 36 H 7.681663 6.353229 8.739107 7.592250 8.704854 37 H 6.510076 5.542031 7.606031 6.792069 7.733683 38 H 6.935816 5.266530 7.790145 6.342477 7.536077 39 H 8.799224 7.013735 9.684894 8.089086 9.373516 40 H 11.144193 10.235137 12.380567 11.565766 12.578998 41 H 11.211395 9.484443 12.144827 10.563673 11.854746 42 H 9.182156 8.519869 10.299934 9.712347 10.546041 43 H 2.919659 4.319353 4.254876 5.319407 5.297120 44 H 9.628423 8.158971 10.340772 8.982326 10.048137 45 H 1.085005 3.403576 2.130621 3.873397 3.387962 46 H 3.392127 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346606 3.260658 0.000000 34 H 9.978196 2.602799 1.779958 0.000000 35 H 8.251221 3.058822 4.252125 4.736965 0.000000 36 H 9.983266 2.498963 4.712838 4.525490 1.776459 37 H 9.042100 2.476303 4.854057 4.871678 1.774444 38 H 8.703406 4.031756 2.589331 3.459931 3.477961 39 H 10.522058 4.307738 4.524258 4.585400 3.528856 40 H 13.936288 4.492664 6.144199 4.648946 6.446958 41 H 12.999043 5.794681 6.597297 6.122057 5.549812 42 H 11.818872 4.889794 3.589306 2.545015 6.822220 43 H 6.631456 5.145560 4.654386 5.370167 5.918757 44 H 11.027794 6.955232 4.763434 5.186012 7.107035 45 H 4.580328 6.837426 5.915331 7.075607 6.690436 46 H 4.597038 5.568304 4.474499 5.998741 3.809620 47 H 2.673509 8.950713 7.707101 9.120069 8.182346 48 H 2.674384 8.044779 6.687251 8.335709 6.072845 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978524 4.812849 0.000000 39 H 3.147072 4.691990 2.415592 0.000000 40 H 4.946910 6.145432 6.049638 4.949997 0.000000 41 H 4.506566 6.274907 4.770416 2.500500 4.298466 42 H 6.392507 7.163945 4.507649 5.346097 4.635655 43 H 6.816075 5.598828 6.649532 8.330690 9.346445 44 H 7.242017 8.324910 3.666386 4.653235 7.098190 45 H 7.995485 6.727415 7.455544 9.302902 11.180909 46 H 5.518085 4.924031 4.365844 5.997869 9.479436 47 H 9.726756 8.522598 8.816962 10.741546 13.282998 48 H 7.835529 7.201486 6.436744 8.065954 11.908756 41 42 43 44 45 41 H 0.000000 42 H 6.217502 0.000000 43 H 10.472022 7.596054 0.000000 44 H 5.778456 4.165007 9.283870 0.000000 45 H 11.649218 9.215848 2.257394 10.094215 0.000000 46 H 8.466193 7.973308 4.789504 7.416792 4.295727 47 H 13.195567 11.109024 4.704655 11.264482 2.453953 48 H 10.508280 10.125182 6.341312 8.960269 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758301 0.0625711 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5467826537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2487 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3449 3186. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000656 -0.000002417 -0.000002008 2 9 0.000000399 -0.000001823 -0.000000455 3 9 -0.000000166 0.000001122 0.000000352 4 8 -0.000000135 0.000001098 0.000000455 5 7 -0.000000275 -0.000000915 0.000002650 6 7 -0.000000137 -0.000000122 -0.000001561 7 7 0.000000317 0.000000193 0.000003038 8 7 0.000000077 -0.000000913 0.000004665 9 7 -0.000000469 0.000001929 -0.000000514 10 6 -0.000000013 0.000000050 0.000000124 11 6 0.000000067 -0.000000335 -0.000001121 12 6 0.000000162 -0.000000999 0.000001209 13 6 -0.000000239 0.000000286 0.000000232 14 6 -0.000000052 0.000000769 -0.000002302 15 6 0.000000035 -0.000000956 -0.000001123 16 6 -0.000000112 -0.000000672 -0.000000165 17 6 -0.000000193 0.000001551 0.000000675 18 6 -0.000000015 -0.000001099 -0.000001172 19 6 0.000000499 -0.000000351 0.000000212 20 6 -0.000000480 0.000001852 0.000000529 21 6 0.000000243 -0.000001367 0.000003149 22 6 0.000000490 -0.000002339 -0.000001223 23 6 -0.000000332 0.000000848 0.000000207 24 6 0.000000206 -0.000000287 -0.000001192 25 6 -0.000000665 0.000000230 0.000004318 26 6 0.000000697 -0.000001099 -0.000001184 27 6 -0.000000145 0.000001119 -0.000001285 28 6 0.000000240 -0.000000474 -0.000001249 29 6 -0.000000203 0.000001602 -0.000000663 30 6 -0.000000258 0.000000813 -0.000000821 31 6 -0.000000054 0.000001485 -0.000000851 32 1 0.000000300 -0.000000996 -0.000001659 33 1 0.000000164 -0.000001188 0.000001186 34 1 0.000000367 -0.000001962 0.000000712 35 1 -0.000000231 0.000001645 -0.000001953 36 1 -0.000000104 0.000001284 -0.000002177 37 1 -0.000000023 0.000000595 -0.000003225 38 1 -0.000000321 0.000001321 0.000001423 39 1 -0.000000432 0.000002345 0.000000667 40 1 0.000000183 -0.000001169 -0.000000275 41 1 -0.000000613 0.000002842 0.000000683 42 1 0.000000408 -0.000002338 0.000002800 43 1 0.000000672 -0.000003045 -0.000001828 44 1 -0.000000312 0.000000932 0.000004957 45 1 0.000000425 -0.000002092 -0.000001815 46 1 -0.000000344 0.000001495 -0.000000586 47 1 0.000000216 -0.000001029 -0.000001531 48 1 -0.000000502 0.000002580 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000089 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= -2.09D-11 DEPred=-1.01D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.65842663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29439 0.70561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.842305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706904 2.571201 2 9 0 -3.564565 -1.105324 1.741166 3 9 0 -7.000136 -1.093521 -1.430087 4 8 0 -0.861771 0.275496 -1.258428 5 7 0 -2.122309 2.034144 0.721373 6 7 0 1.547175 -1.025369 0.236484 7 7 0 -1.818835 2.733230 -0.392164 8 7 0 -3.501167 3.733167 0.724272 9 7 0 8.640347 0.951392 -1.672334 10 6 0 -1.551567 -0.213997 -0.138219 11 6 0 -0.886394 -1.566802 0.263274 12 6 0 -1.423461 0.801865 1.019795 13 6 0 -3.028293 -0.454896 -0.473745 14 6 0 -0.802937 -2.518179 -0.931508 15 6 0 0.476648 -1.387759 0.874393 16 6 0 -3.962203 -0.885179 0.468904 17 6 0 -3.505774 -0.253405 -1.770220 18 6 0 2.647601 -0.971229 1.061106 19 6 0 -5.297947 -1.106808 0.179766 20 6 0 -4.837867 -0.462820 -2.111786 21 6 0 -3.127364 2.640796 1.370106 22 6 0 2.399823 -1.308850 2.368511 23 6 0 -5.713305 -0.886413 -1.124688 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675519 3.740233 -0.346790 26 6 0 5.121644 -0.596108 1.253098 27 6 0 4.007557 -0.140664 -0.839288 28 6 0 6.330156 -0.206232 0.701566 29 6 0 5.211359 0.250856 -1.402138 30 6 0 6.381975 0.221128 -0.632899 31 6 0 7.627031 0.623676 -1.206342 32 1 0 -1.531038 -2.011385 1.027979 33 1 0 -0.364672 1.030350 1.166974 34 1 0 -1.837368 0.404572 1.946600 35 1 0 -0.144502 -2.104946 -1.696936 36 1 0 -1.792991 -2.678361 -1.366044 37 1 0 -0.405631 -3.485377 -0.613019 38 1 0 -1.054409 1.230737 -1.320748 39 1 0 -2.797410 0.069868 -2.524663 40 1 0 -5.986398 -1.439298 0.947404 41 1 0 -5.196562 -0.303439 -3.122338 42 1 0 -3.541992 2.262153 2.294088 43 1 0 3.082638 -1.341125 3.205487 44 1 0 -2.695540 4.502748 -1.113336 45 1 0 5.102656 -0.931930 2.284650 46 1 0 3.095851 -0.119994 -1.425709 47 1 0 7.237108 -0.232897 1.296035 48 1 0 5.251806 0.581204 -2.434687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065147 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708538 3.119300 4.802172 7 N 5.923236 4.725798 6.524353 2.776119 1.349364 8 N 7.145666 4.944602 6.338846 4.780481 2.188135 9 N 9.346871 12.839079 15.775458 9.535114 11.078671 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662762 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417234 2.905932 14 C 3.915661 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223070 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535797 6.250717 9.964930 4.387511 5.647985 19 C 6.529318 2.332935 2.342915 4.864034 4.499288 20 C 7.394559 4.108449 2.353275 4.133119 4.651438 21 C 5.946697 3.789755 6.065028 4.199612 1.341273 22 C 1.711199 6.000742 10.140757 5.128629 5.859894 23 C 7.488703 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628524 11.122763 5.182875 6.602927 25 C 7.064428 5.350643 6.575790 4.015616 2.087523 26 C 4.701109 8.714800 12.425154 6.547420 7.725012 27 C 4.970870 8.057688 11.064641 4.905020 6.688849 28 C 6.075239 9.989726 13.528781 7.469769 8.744360 29 C 6.288261 9.420001 12.285305 6.074879 7.840415 30 C 6.762082 10.311611 13.470141 7.270908 8.800223 31 C 8.186766 11.701669 14.729319 8.496099 10.037686 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271444 3.889745 7.435385 2.588337 2.072547 34 H 3.395931 2.303301 6.348265 3.352709 2.058610 35 H 4.378573 4.951425 6.934976 2.524533 5.185750 36 H 4.785606 3.907387 5.443361 3.099036 5.164636 37 H 3.825308 4.602793 7.062299 3.843017 5.932344 38 H 5.198606 4.597106 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322140 3.853686 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850970 3.412643 6.090056 4.873476 2.130944 43 H 2.446807 6.810664 11.100098 6.172387 6.682420 44 H 7.999577 6.352469 7.067397 4.610143 3.128699 45 H 4.432395 8.685974 12.661080 7.041709 7.965020 46 H 4.899612 7.440505 10.142817 3.980850 6.039824 47 H 6.775534 10.845985 14.521416 8.507384 9.647196 48 H 7.111894 9.900026 12.406611 6.233206 8.151645 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954664 2.253119 0.000000 9 N 7.606856 10.686827 12.684571 0.000000 10 C 3.225047 2.970196 4.486083 10.372404 0.000000 11 C 2.493217 4.448518 5.927835 10.042245 1.560042 12 C 3.574498 2.424895 3.605097 10.418740 1.545763 13 C 4.665273 3.410805 4.381636 11.814035 1.533405 14 C 3.019224 5.375894 7.007238 10.087733 2.549315 15 C 1.297799 4.884256 6.486095 8.865857 2.552794 16 C 5.516061 4.292825 4.648321 12.914417 2.574927 17 C 5.491364 3.696591 4.702687 12.206120 2.546351 18 C 1.376179 5.981978 7.749332 6.861572 4.432244 19 C 6.845841 5.213176 5.191364 14.210647 3.864400 20 C 6.826390 4.720846 5.237967 13.559328 3.841438 21 C 6.047906 2.196904 1.322916 12.271493 3.592773 22 C 2.313635 6.461951 7.933923 7.770539 4.805817 23 C 7.388280 5.367057 5.445432 14.481187 4.329588 24 C 2.452006 6.698607 8.599586 5.392198 5.541388 25 C 6.393928 1.322884 1.352374 11.729601 4.116152 26 C 3.740935 7.871571 9.663082 4.830547 6.827409 27 C 2.827272 6.511990 8.592567 4.832111 5.603635 28 C 4.874853 8.731708 10.591236 3.508915 7.926339 29 C 4.211896 7.523686 9.620614 3.510231 6.895705 30 C 5.068024 8.580320 10.576050 2.591130 7.960850 31 C 6.462642 9.712749 11.714649 1.162479 9.278429 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957525 2.728608 4.163989 9.442366 2.158854 34 H 4.052698 3.300425 3.916868 11.098568 2.193349 35 H 2.786642 5.283347 7.156326 9.301365 2.825795 36 H 4.056746 5.498584 6.956650 11.050949 2.763861 37 H 3.253729 6.380986 7.967312 10.130982 3.498647 38 H 3.779315 1.924603 4.053503 9.705150 1.932045 39 H 5.262974 3.549459 4.946778 11.503297 2.706995 40 H 7.578355 6.047562 5.742870 15.050584 4.727331 41 H 7.568412 5.299457 5.827946 13.969151 4.711577 42 H 6.398528 3.226009 2.151714 12.878664 4.001154 43 H 3.357428 7.319009 8.674754 7.741893 5.824658 44 H 7.098079 2.102355 2.148974 11.892306 4.950476 45 H 4.104285 8.276821 9.910786 5.632041 7.117893 46 H 2.445606 5.776092 7.936619 5.652445 4.823377 47 H 5.841745 9.677707 11.461550 3.490392 8.904956 48 H 4.841541 7.667925 9.824888 3.492912 7.224402 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440621 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562503 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696802 8.332071 6.600570 4.727168 27 C 5.215388 5.817259 7.052343 5.366743 4.118162 28 C 7.356755 7.825350 9.435240 7.674180 5.974063 29 C 6.577239 7.084504 8.321770 6.637831 5.503193 30 C 7.538502 7.999593 9.435862 7.695189 6.303438 31 C 8.912709 9.321955 10.734801 9.000619 7.713838 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083040 2.871313 3.912435 6.384236 5.611316 43 H 4.945782 5.447438 7.187880 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352775 6.869942 8.599339 6.909116 4.857628 46 H 4.561162 5.220584 6.206733 4.603919 3.709167 47 H 8.296818 8.726539 10.419206 8.650247 6.871339 48 H 7.040627 7.519396 8.571979 6.966034 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811439 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287334 6.818535 4.491422 4.968080 22 C 6.653073 7.288287 1.372840 8.005441 8.554121 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910818 7.791060 1.469612 9.261216 9.159368 25 C 4.869840 4.320257 7.246769 5.536081 5.045454 26 C 9.122215 9.148237 2.509674 10.487170 10.513423 27 C 8.110656 7.571623 2.480084 9.410861 8.942290 28 C 10.317352 10.141867 3.778320 11.674591 11.519788 29 C 9.431098 8.739460 3.759510 10.714064 10.099498 30 C 10.461353 9.964249 4.270470 11.783226 11.337537 31 C 11.806500 11.181528 5.699102 13.113768 12.544879 32 H 2.737055 3.849674 4.306280 3.965769 4.815735 33 H 4.135068 4.487946 3.618192 5.466190 5.743632 34 H 2.891706 4.126894 4.774084 4.169122 5.121119 35 H 4.555605 3.838192 4.085088 5.574610 4.989624 36 H 3.359765 2.996230 5.340806 4.140534 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662454 4.779952 7.091267 4.347831 5.340084 43 H 7.571430 8.327542 2.219110 8.913142 9.580147 44 H 5.756533 4.869185 7.952470 6.317574 5.499394 45 H 9.245041 9.539781 2.743337 10.612900 10.879463 46 H 7.347870 6.611954 2.666417 8.602743 7.970703 47 H 11.248741 11.171922 4.654449 12.614966 12.548750 48 H 9.771340 8.822317 4.627364 10.999183 10.148682 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035106 8.843288 0.000000 24 C 7.812734 2.537657 9.795541 0.000000 25 C 2.088218 7.656709 5.589197 7.941003 0.000000 26 C 8.862131 3.026625 11.096588 1.402549 9.064174 27 C 7.970259 3.773519 9.753602 1.402124 7.743863 28 C 9.899353 4.409307 12.200115 2.423994 9.888166 29 C 9.106670 4.955322 10.987204 2.424555 8.688634 30 C 10.014706 5.216017 12.155835 2.801069 9.721325 31 C 11.241168 6.621022 13.425782 4.229721 10.797884 32 H 4.930324 4.212155 4.836414 5.685530 6.023366 33 H 3.204257 3.815492 6.126466 4.642686 3.869750 34 H 2.645209 4.589947 5.111002 6.037929 4.133856 35 H 6.389544 4.861607 5.729211 4.885451 6.511149 36 H 6.128662 5.779460 4.317198 6.388264 6.558665 37 H 6.990751 4.636525 5.931933 5.352010 7.578437 38 H 3.677784 5.656134 5.121141 5.612106 3.142318 39 H 4.678436 7.270162 3.372959 7.412485 4.269610 40 H 4.999991 8.506777 2.161903 9.977064 6.282069 41 H 5.756053 9.426842 2.144175 9.832055 5.514581 42 H 1.081217 6.932732 5.129922 8.201126 3.147972 43 H 7.601871 1.080651 9.814571 2.947166 8.461397 44 H 3.133818 8.477067 6.176576 8.506087 1.081398 45 H 9.018535 2.730276 11.340665 2.164136 9.447412 46 H 7.359820 4.036576 8.847556 2.145799 7.026673 47 H 10.755736 5.070227 13.190913 3.407444 10.804851 48 H 9.430209 5.897188 11.140182 3.408207 8.785287 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451682 2.452102 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722975 4.951035 6.823962 6.188705 7.029341 34 H 7.064712 6.497815 8.284421 7.805269 8.616558 35 H 6.221864 4.672639 7.160945 5.858494 7.009829 36 H 7.681657 6.353246 8.739104 7.592267 8.704861 37 H 6.510072 5.542069 7.606034 6.792107 7.733704 38 H 6.935825 5.266501 7.790149 6.342447 7.536063 39 H 8.799228 7.013728 9.684898 8.089078 9.373514 40 H 11.144192 10.235128 12.380564 11.565756 12.578991 41 H 11.211399 9.484441 12.144831 10.563671 11.854746 42 H 9.182152 8.519816 10.299920 9.712289 10.546003 43 H 2.919661 4.319350 4.254876 5.319405 5.297119 44 H 9.628433 8.158914 10.340771 8.982263 10.048103 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148149 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346576 3.260658 0.000000 34 H 9.978171 2.602797 1.779958 0.000000 35 H 8.251230 3.058822 4.252122 4.736964 0.000000 36 H 9.983274 2.498964 4.712836 4.525490 1.776459 37 H 9.042124 2.476301 4.854055 4.871676 1.774444 38 H 8.703391 4.031756 2.589334 3.459932 3.477963 39 H 10.522055 4.307735 4.524260 4.585400 3.528862 40 H 13.936281 4.492661 6.144198 4.648945 6.446965 41 H 12.999043 5.794677 6.597299 6.122057 5.549821 42 H 11.818829 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654393 5.370169 5.918750 44 H 11.027753 6.955230 4.763434 5.186011 7.107039 45 H 4.580328 6.837422 5.915354 7.075624 6.690416 46 H 4.597038 5.568308 4.474430 5.998691 3.809657 47 H 2.673509 8.950713 7.707107 9.120072 8.182335 48 H 2.674384 8.044784 6.687190 8.335662 6.072876 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147065 4.691988 2.415592 0.000000 40 H 4.946916 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346109 4.635667 43 H 6.816073 5.598824 6.649543 8.330695 9.346442 44 H 7.242015 8.324911 3.666386 4.653240 7.098189 45 H 7.995469 6.727392 7.455566 9.302910 11.180910 46 H 5.518113 4.924088 4.365793 5.997856 9.479423 47 H 9.726748 8.522592 8.816973 10.741552 13.282998 48 H 7.835555 7.201538 6.436699 8.065943 11.908744 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472025 7.596051 0.000000 44 H 5.778462 4.165007 9.283880 0.000000 45 H 11.649223 9.215867 2.257400 10.094251 0.000000 46 H 8.466187 7.973236 4.789500 7.416707 4.295727 47 H 13.195573 11.109023 4.704657 11.264497 2.453954 48 H 10.508275 10.125107 6.341309 8.960178 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470723861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3029 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2052 78. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000562 -0.000002498 -0.000001784 2 9 0.000000369 -0.000001865 -0.000000310 3 9 -0.000000218 0.000001116 0.000000326 4 8 -0.000000246 0.000001152 0.000000520 5 7 0.000000007 -0.000000804 0.000002542 6 7 0.000000045 -0.000000188 -0.000001249 7 7 -0.000000156 0.000000302 0.000003061 8 7 -0.000000019 -0.000000913 0.000004436 9 7 -0.000000409 0.000001924 -0.000000566 10 6 -0.000000018 0.000000043 0.000000189 11 6 0.000000119 -0.000000301 -0.000001284 12 6 0.000000183 -0.000001097 0.000001133 13 6 -0.000000070 0.000000335 0.000000180 14 6 -0.000000071 0.000000865 -0.000002239 15 6 0.000000163 -0.000000881 -0.000001316 16 6 0.000000093 -0.000000625 -0.000000082 17 6 -0.000000307 0.000001579 0.000000521 18 6 0.000000251 -0.000000976 -0.000001354 19 6 0.000000087 -0.000000397 -0.000000006 20 6 -0.000000399 0.000001859 0.000000543 21 6 0.000000152 -0.000001470 0.000003253 22 6 0.000000485 -0.000002252 -0.000001573 23 6 -0.000000174 0.000000864 0.000000286 24 6 0.000000153 -0.000000346 -0.000001192 25 6 -0.000000192 0.000000243 0.000004239 26 6 0.000000245 -0.000001057 -0.000001443 27 6 -0.000000174 0.000000950 -0.000000798 28 6 0.000000113 -0.000000500 -0.000001190 29 6 -0.000000340 0.000001554 -0.000000697 30 6 -0.000000188 0.000000828 -0.000000865 31 6 -0.000000027 0.000001524 -0.000000829 32 1 0.000000286 -0.000001081 -0.000001602 33 1 0.000000175 -0.000001171 0.000001169 34 1 0.000000353 -0.000001987 0.000000806 35 1 -0.000000242 0.000001631 -0.000001945 36 1 -0.000000145 0.000001253 -0.000002200 37 1 0.000000015 0.000000566 -0.000003253 38 1 -0.000000293 0.000001255 0.000001488 39 1 -0.000000468 0.000002350 0.000000674 40 1 0.000000233 -0.000001176 -0.000000212 41 1 -0.000000573 0.000002843 0.000000750 42 1 0.000000356 -0.000002389 0.000002931 43 1 0.000000649 -0.000003040 -0.000001806 44 1 -0.000000378 0.000000976 0.000004991 45 1 0.000000469 -0.000002059 -0.000001786 46 1 -0.000000267 0.000001496 -0.000000623 47 1 0.000000275 -0.000001009 -0.000001490 48 1 -0.000000466 0.000002571 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000019 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= -1.59D-11 DEPred=-2.84D-11 R= 5.60D-01 Trust test= 5.60D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.37835218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13030 0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.242576D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706898 2.571202 2 9 0 -3.564566 -1.105329 1.741164 3 9 0 -7.000134 -1.093522 -1.430093 4 8 0 -0.861770 0.275501 -1.258425 5 7 0 -2.122313 2.034144 0.721378 6 7 0 1.547176 -1.025368 0.236484 7 7 0 -1.818838 2.733232 -0.392157 8 7 0 -3.501175 3.733164 0.724276 9 7 0 8.640351 0.951381 -1.672340 10 6 0 -1.551567 -0.213996 -0.138217 11 6 0 -0.886393 -1.566800 0.263275 12 6 0 -1.423464 0.801865 1.019799 13 6 0 -3.028292 -0.454895 -0.473746 14 6 0 -0.802935 -2.518176 -0.931509 15 6 0 0.476649 -1.387756 0.874393 16 6 0 -3.962204 -0.885181 0.468902 17 6 0 -3.505772 -0.253401 -1.770220 18 6 0 2.647602 -0.971227 1.061106 19 6 0 -5.297946 -1.106810 0.179761 20 6 0 -4.837865 -0.462817 -2.111788 21 6 0 -3.127371 2.640792 1.370109 22 6 0 2.399823 -1.308844 2.368512 23 6 0 -5.713304 -0.886413 -1.124692 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675524 3.740234 -0.346783 26 6 0 5.121644 -0.596099 1.253100 27 6 0 4.007560 -0.140675 -0.839293 28 6 0 6.330156 -0.206225 0.701567 29 6 0 5.211362 0.250841 -1.402144 30 6 0 6.381978 0.221122 -0.632902 31 6 0 7.627034 0.623667 -1.206347 32 1 0 -1.531037 -2.011385 1.027979 33 1 0 -0.364675 1.030352 1.166980 34 1 0 -1.837372 0.404570 1.946602 35 1 0 -0.144502 -2.104941 -1.696937 36 1 0 -1.792989 -2.678359 -1.366045 37 1 0 -0.405628 -3.485373 -0.613022 38 1 0 -1.054409 1.230742 -1.320742 39 1 0 -2.797408 0.069874 -2.524662 40 1 0 -5.986398 -1.439303 0.947398 41 1 0 -5.196559 -0.303433 -3.122340 42 1 0 -3.542002 2.262146 2.294089 43 1 0 3.082638 -1.341118 3.205488 44 1 0 -2.695545 4.502750 -1.113327 45 1 0 5.102654 -0.931911 2.284655 46 1 0 3.095856 -0.120012 -1.425716 47 1 0 7.237107 -0.232884 1.296038 48 1 0 5.251811 0.581180 -2.434696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602951 4.267239 6.291518 0.000000 5 N 5.065143 3.602269 6.180959 2.932817 0.000000 6 N 2.560107 5.329200 8.708538 3.119301 4.802175 7 N 5.923231 4.725799 6.524354 2.776120 1.349364 8 N 7.145663 4.944602 6.338842 4.780480 2.188135 9 N 9.346872 12.839083 15.775458 9.535116 11.078682 10 C 3.854543 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662758 2.956700 6.379162 2.404758 1.447742 13 C 5.009915 2.369911 4.134969 2.417234 2.905931 14 C 3.915662 4.094621 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829401 3.017732 4.299700 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249382 3.613731 3.609994 2.744525 3.654434 18 C 2.535797 6.250720 9.964930 4.387510 5.647987 19 C 6.529319 2.332935 2.342915 4.864034 4.499288 20 C 7.394559 4.108449 2.353275 4.133119 4.651437 21 C 5.946694 3.789754 6.065024 4.199611 1.341273 22 C 1.711199 6.000744 10.140757 5.128627 5.859892 23 C 7.488704 3.588611 1.338691 4.990522 4.983256 24 C 3.976587 7.628527 11.122763 5.182875 6.602932 25 C 7.064423 5.350644 6.575789 4.015616 2.087523 26 C 4.701110 8.714802 12.425154 6.547418 7.725013 27 C 4.970871 8.057692 11.064641 4.905023 6.688862 28 C 6.075239 9.989729 13.528780 7.469768 8.744363 29 C 6.288261 9.420006 12.285305 6.074883 7.840428 30 C 6.762083 10.311615 13.470141 7.270909 8.800232 31 C 8.186767 11.701674 14.729319 8.496101 10.037696 32 H 2.769124 2.337694 6.065939 3.302334 4.099990 33 H 3.271440 3.889746 7.435384 2.588337 2.072547 34 H 3.395928 2.303302 6.348265 3.352709 2.058610 35 H 4.378575 4.951424 6.934974 2.524533 5.185750 36 H 4.785608 3.907385 5.443360 3.099038 5.164636 37 H 3.825311 4.602792 7.062299 3.843018 5.932344 38 H 5.198602 4.597106 6.384811 0.976462 2.440519 39 H 6.457115 4.490757 4.496051 2.322139 3.853685 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448800 42 H 5.850967 3.412642 6.090051 4.873475 2.130944 43 H 2.446807 6.810666 11.100099 6.172384 6.682418 44 H 7.999573 6.352469 7.067396 4.610143 3.128699 45 H 4.432395 8.685976 12.661080 7.041706 7.965015 46 H 4.899612 7.440510 10.142817 3.980857 6.039842 47 H 6.775534 10.845987 14.521415 8.507382 9.647196 48 H 7.111894 9.900031 12.406611 6.233212 8.151663 6 7 8 9 10 6 N 0.000000 7 N 5.084517 0.000000 8 N 6.954669 2.253119 0.000000 9 N 7.606856 10.686837 12.684586 0.000000 10 C 3.225049 2.970197 4.486082 10.372407 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574502 2.424895 3.605097 10.418749 1.545763 13 C 4.665274 3.410805 4.381634 11.814037 1.533405 14 C 3.019223 5.375894 7.007237 10.087730 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292825 4.648319 12.914420 2.574927 17 C 5.491364 3.696591 4.702684 12.206120 2.546351 18 C 1.376179 5.981979 7.749335 6.861573 4.432245 19 C 6.845842 5.213177 5.191361 14.210649 3.864400 20 C 6.826390 4.720846 5.237963 13.559327 3.841438 21 C 6.047911 2.196904 1.322916 12.271507 3.592772 22 C 2.313635 6.461948 7.933923 7.770539 4.805816 23 C 7.388280 5.367058 5.445428 14.481188 4.329588 24 C 2.452006 6.698611 8.599593 5.392199 5.541390 25 C 6.393932 1.322884 1.352374 11.729613 4.116152 26 C 3.740935 7.871569 9.663083 4.830547 6.827409 27 C 2.827271 6.512003 8.592582 4.832112 5.603640 28 C 4.874853 8.731709 10.591240 3.508915 7.926340 29 C 4.211896 7.523699 9.620631 3.510231 6.895709 30 C 5.068025 8.580328 10.576061 2.591130 7.960853 31 C 6.462642 9.712758 11.714662 1.162478 9.278432 32 H 3.327776 4.960948 6.080586 10.932832 2.142672 33 H 2.957530 2.728607 4.163990 9.442376 2.158854 34 H 4.052702 3.300425 3.916868 11.098577 2.193349 35 H 2.786641 5.283348 7.156325 9.301362 2.825794 36 H 4.056745 5.498585 6.956648 11.050946 2.763862 37 H 3.253726 6.380987 7.967311 10.130976 3.498647 38 H 3.779316 1.924604 4.053502 9.705154 1.932045 39 H 5.262974 3.549458 4.946774 11.503296 2.706995 40 H 7.578356 6.047562 5.742867 15.050587 4.727331 41 H 7.568412 5.299456 5.827941 13.969149 4.711577 42 H 6.398533 3.226009 2.151714 12.878679 4.001152 43 H 3.357428 7.319005 8.674753 7.741894 5.824657 44 H 7.098082 2.102355 2.148974 11.892319 4.950476 45 H 4.104286 8.276814 9.910781 5.632041 7.117891 46 H 2.445605 5.776111 7.936639 5.652445 4.823383 47 H 5.841746 9.677705 11.461550 3.490393 8.904956 48 H 4.841541 7.667944 9.824910 3.492912 7.224408 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637829 1.396221 3.624633 4.913290 18 C 3.671562 4.440624 5.902385 4.274315 2.218422 19 C 4.436256 4.400037 2.450182 4.840661 5.823006 20 C 4.740657 4.802540 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604566 6.108632 5.428065 22 C 3.911239 4.570738 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524049 24 C 4.936318 5.562508 7.038339 5.324941 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165917 6.696803 8.332070 6.600571 4.727168 27 C 5.215387 5.817269 7.052346 5.366738 4.118162 28 C 7.356755 7.825352 9.435240 7.674180 5.974063 29 C 6.577238 7.084515 8.321773 6.637825 5.503193 30 C 7.538502 7.999600 9.435863 7.695186 6.303438 31 C 8.912709 9.321963 10.734803 9.000616 7.713839 32 H 1.094529 2.815319 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761205 1.090013 2.831088 4.230370 3.117172 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744234 39 H 3.755431 3.871270 2.129542 3.635115 4.939404 40 H 5.147264 5.084136 3.426236 5.618055 6.463665 41 H 5.624589 5.710976 3.426277 5.385978 7.023882 42 H 5.083040 2.871313 3.912432 6.384234 5.611317 43 H 4.945782 5.447437 7.187880 5.796368 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352776 6.869939 8.599338 6.909120 4.857629 46 H 4.561161 5.220599 6.206737 4.603911 3.709167 47 H 8.296818 8.726540 10.419206 8.650248 6.871339 48 H 7.040626 7.519410 8.571983 6.966027 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287331 6.818539 4.491419 4.968076 22 C 6.653074 7.288287 1.372841 8.005442 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910819 7.791060 1.469612 9.261218 9.159367 25 C 4.869840 4.320255 7.246771 5.536080 5.045453 26 C 9.122216 9.148235 2.509675 10.487171 10.513422 27 C 8.110659 7.571624 2.480084 9.410863 8.942290 28 C 10.317353 10.141866 3.778320 11.674592 11.519787 29 C 9.431101 8.739461 3.759510 10.714066 10.099498 30 C 10.461356 9.964249 4.270471 11.783228 11.337537 31 C 11.806503 11.181528 5.699103 13.113770 12.544878 32 H 2.737056 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487946 3.618196 5.466190 5.743631 34 H 2.891707 4.126894 4.774087 4.169122 5.121119 35 H 4.555603 3.838190 4.085089 5.574608 4.989622 36 H 3.359763 2.996231 5.340806 4.140532 3.838753 37 H 4.536606 4.625543 4.294863 5.497349 5.570177 38 H 4.016868 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662451 4.779948 7.091272 4.347826 5.340079 43 H 7.571431 8.327541 2.219110 8.913143 9.580146 44 H 5.756533 4.869184 7.952471 6.317574 5.499392 45 H 9.245041 9.539779 2.743337 10.612901 10.879462 46 H 7.347875 6.611956 2.666417 8.602746 7.970704 47 H 11.248742 11.171920 4.654449 12.614967 12.548748 48 H 9.771344 8.822319 4.627364 10.999185 10.148682 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035102 8.843289 0.000000 24 C 7.812741 2.537657 9.795541 0.000000 25 C 2.088218 7.656707 5.589196 7.941008 0.000000 26 C 8.862133 3.026625 11.096588 1.402549 9.064173 27 C 7.970273 3.773519 9.753603 1.402124 7.743877 28 C 9.899357 4.409307 12.200115 2.423994 9.888167 29 C 9.106686 4.955322 10.987204 2.424555 8.688649 30 C 10.014717 5.216017 12.155835 2.801070 9.721335 31 C 11.241181 6.621023 13.425782 4.229721 10.797896 32 H 4.930323 4.212156 4.836416 5.685530 6.023366 33 H 3.204258 3.815491 6.126465 4.642691 3.869749 34 H 2.645209 4.589947 5.111002 6.037934 4.133856 35 H 6.389542 4.861608 5.729208 4.885450 6.511148 36 H 6.128660 5.779460 4.317197 6.388263 6.558665 37 H 6.990750 4.636527 5.931933 5.352007 7.578437 38 H 3.677784 5.656130 5.121141 5.612106 3.142318 39 H 4.678432 7.270160 3.372959 7.412484 4.269608 40 H 4.999989 8.506779 2.161903 9.977065 6.282068 41 H 5.756049 9.426841 2.144175 9.832054 5.514579 42 H 1.081217 6.932734 5.129917 8.201134 3.147972 43 H 7.601870 1.080651 9.814571 2.947166 8.461394 44 H 3.133818 8.477064 6.176575 8.506091 1.081399 45 H 9.018532 2.730276 11.340665 2.164136 9.447405 46 H 7.359839 4.036576 8.847558 2.145799 7.026694 47 H 10.755738 5.070227 13.190913 3.407444 10.804850 48 H 9.430229 5.897188 11.140183 3.408207 8.785308 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805283 6.136963 8.072391 7.515525 8.387992 33 H 5.722976 4.951047 6.823965 6.188718 7.029349 34 H 7.064714 6.497825 8.284425 7.805279 8.616565 35 H 6.221865 4.672634 7.160945 5.858489 7.009827 36 H 7.681658 6.353241 8.739105 7.592263 8.704859 37 H 6.510073 5.542060 7.606033 6.792098 7.733699 38 H 6.935823 5.266508 7.790148 6.342454 7.536066 39 H 8.799226 7.013728 9.684896 8.089079 9.373513 40 H 11.144193 10.235130 12.380566 11.565758 12.578993 41 H 11.211398 9.484440 12.144829 10.563670 11.854745 42 H 9.182156 8.519831 10.299926 9.712305 10.546014 43 H 2.919661 4.319351 4.254877 5.319405 5.297119 44 H 9.628431 8.158928 10.340772 8.982279 10.048112 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346585 3.260657 0.000000 34 H 9.978180 2.602797 1.779958 0.000000 35 H 8.251227 3.058823 4.252123 4.736964 0.000000 36 H 9.983272 2.498964 4.712836 4.525489 1.776459 37 H 9.042118 2.476301 4.854056 4.871676 1.774444 38 H 8.703394 4.031756 2.589334 3.459932 3.477963 39 H 10.522055 4.307736 4.524259 4.585400 3.528861 40 H 13.936283 4.492662 6.144199 4.648946 6.446963 41 H 12.999042 5.794679 6.597299 6.122057 5.549818 42 H 11.818842 4.889794 3.589303 2.545015 6.822224 43 H 6.631456 5.145561 4.654391 5.370169 5.918752 44 H 11.027764 6.955231 4.763434 5.186011 7.107039 45 H 4.580328 6.837423 5.915350 7.075622 6.690420 46 H 4.597038 5.568307 4.474448 5.998704 3.809648 47 H 2.673509 8.950713 7.707108 9.120073 8.182337 48 H 2.674384 8.044783 6.687207 8.335675 6.072868 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415592 0.000000 40 H 4.946913 6.145430 6.049638 4.949997 0.000000 41 H 4.506565 6.274906 4.770415 2.500501 4.298466 42 H 6.392512 7.163946 4.507651 5.346105 4.635663 43 H 6.816074 5.598825 6.649540 8.330693 9.346444 44 H 7.242016 8.324911 3.666386 4.653239 7.098190 45 H 7.995473 6.727397 7.455560 9.302907 11.180911 46 H 5.518106 4.924075 4.365805 5.997857 9.479426 47 H 9.726750 8.522593 8.816970 10.741550 13.282999 48 H 7.835548 7.201525 6.436709 8.065944 11.908746 41 42 43 44 45 41 H 0.000000 42 H 6.217513 0.000000 43 H 10.472024 7.596052 0.000000 44 H 5.778461 4.165007 9.283876 0.000000 45 H 11.649222 9.215865 2.257399 10.094243 0.000000 46 H 8.466187 7.973254 4.789501 7.416727 4.295727 47 H 13.195571 11.109026 4.704657 11.264495 2.453954 48 H 10.508275 10.125127 6.341310 8.960201 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758297 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469635118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2525 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2625 2173. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000560 -0.000002491 -0.000001778 2 9 0.000000380 -0.000001850 -0.000000352 3 9 -0.000000212 0.000001117 0.000000330 4 8 -0.000000225 0.000001171 0.000000496 5 7 -0.000000014 -0.000000839 0.000002517 6 7 0.000000088 -0.000000158 -0.000001279 7 7 -0.000000081 0.000000282 0.000003074 8 7 0.000000024 -0.000000859 0.000004455 9 7 -0.000000386 0.000001942 -0.000000571 10 6 -0.000000013 0.000000062 0.000000159 11 6 0.000000101 -0.000000307 -0.000001264 12 6 0.000000154 -0.000001057 0.000001148 13 6 -0.000000097 0.000000324 0.000000210 14 6 -0.000000071 0.000000843 -0.000002243 15 6 0.000000196 -0.000000890 -0.000001282 16 6 0.000000070 -0.000000645 -0.000000059 17 6 -0.000000295 0.000001576 0.000000524 18 6 0.000000183 -0.000000981 -0.000001329 19 6 0.000000164 -0.000000386 0.000000046 20 6 -0.000000394 0.000001861 0.000000531 21 6 0.000000182 -0.000001453 0.000003227 22 6 0.000000491 -0.000002266 -0.000001597 23 6 -0.000000214 0.000000863 0.000000253 24 6 0.000000134 -0.000000344 -0.000001210 25 6 -0.000000306 0.000000214 0.000004256 26 6 0.000000294 -0.000001071 -0.000001424 27 6 -0.000000161 0.000000977 -0.000000847 28 6 0.000000157 -0.000000494 -0.000001227 29 6 -0.000000321 0.000001568 -0.000000675 30 6 -0.000000212 0.000000818 -0.000000848 31 6 -0.000000097 0.000001496 -0.000000802 32 1 0.000000264 -0.000001069 -0.000001610 33 1 0.000000175 -0.000001178 0.000001166 34 1 0.000000351 -0.000001996 0.000000810 35 1 -0.000000234 0.000001640 -0.000001948 36 1 -0.000000147 0.000001256 -0.000002201 37 1 0.000000011 0.000000569 -0.000003245 38 1 -0.000000297 0.000001239 0.000001486 39 1 -0.000000468 0.000002341 0.000000674 40 1 0.000000218 -0.000001173 -0.000000220 41 1 -0.000000576 0.000002839 0.000000747 42 1 0.000000351 -0.000002395 0.000002946 43 1 0.000000653 -0.000003045 -0.000001811 44 1 -0.000000365 0.000000957 0.000004992 45 1 0.000000459 -0.000002077 -0.000001793 46 1 -0.000000267 0.000001504 -0.000000598 47 1 0.000000263 -0.000001020 -0.000001509 48 1 -0.000000468 0.000002584 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001363 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 0.000000025 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 Trust test= 0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.50953841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10357 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00001 0.00001 -0.98874 D11 1.09639 0.00000 0.00000 0.00001 0.00001 1.09640 D12 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D13 2.10485 0.00000 0.00000 0.00001 0.00001 2.10487 D14 -2.09320 0.00000 0.00000 0.00002 0.00002 -2.09318 D15 -0.03240 0.00000 0.00000 0.00002 0.00002 -0.03238 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00603 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00001 -0.00001 -3.10362 D19 0.04528 0.00000 0.00000 -0.00001 -0.00001 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00001 0.00001 -0.91714 D31 1.24912 0.00000 0.00000 0.00001 0.00001 1.24913 D32 -2.98517 0.00000 0.00000 0.00001 0.00001 -2.98516 D33 -2.98774 0.00000 0.00000 0.00001 0.00001 -2.98773 D34 -0.82147 0.00000 0.00000 0.00001 0.00001 -0.82146 D35 1.22743 0.00000 0.00000 0.00001 0.00001 1.22743 D36 1.17938 0.00000 0.00000 0.00001 0.00001 1.17939 D37 -2.93754 -0.00000 0.00000 0.00001 0.00001 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88864 D39 1.16920 -0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16579 0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00001 0.00001 -1.06800 D58 3.11316 -0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 -0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06367 0.00000 0.00000 0.00001 0.00001 1.06367 D62 -1.02609 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92639 0.00000 0.00000 0.00003 0.00003 1.92641 D64 -1.24224 0.00000 0.00000 0.00002 0.00002 -1.24222 D65 -2.17899 0.00000 0.00000 0.00003 0.00003 -2.17897 D66 0.93556 0.00000 0.00000 0.00002 0.00002 0.93559 D67 -0.11186 0.00000 0.00000 0.00003 0.00003 -0.11183 D68 3.00270 0.00000 0.00000 0.00002 0.00002 3.00272 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13919 D88 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04987 0.00000 0.00000 0.00006 0.00006 -3.04981 D90 0.09227 0.00000 0.00000 0.00006 0.00006 0.09233 D91 0.09596 0.00000 0.00000 0.00006 0.00006 0.09602 D92 -3.04509 0.00000 0.00000 0.00006 0.00006 -3.04503 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.593454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747953 -1.706933 2.571200 2 9 0 -3.564559 -1.105300 1.741177 3 9 0 -7.000145 -1.093517 -1.430060 4 8 0 -0.861771 0.275469 -1.258446 5 7 0 -2.122288 2.034146 0.721346 6 7 0 1.547169 -1.025373 0.236489 7 7 0 -1.818818 2.733216 -0.392203 8 7 0 -3.501125 3.733185 0.724242 9 7 0 8.640328 0.951455 -1.672310 10 6 0 -1.551565 -0.214008 -0.138228 11 6 0 -0.886400 -1.566812 0.263279 12 6 0 -1.423447 0.801865 1.019776 13 6 0 -3.028294 -0.454902 -0.473745 14 6 0 -0.802946 -2.518202 -0.931494 15 6 0 0.476644 -1.387771 0.874397 16 6 0 -3.962203 -0.885167 0.468914 17 6 0 -3.505779 -0.253425 -1.770220 18 6 0 2.647596 -0.971241 1.061108 19 6 0 -5.297949 -1.106792 0.179784 20 6 0 -4.837875 -0.462837 -2.111778 21 6 0 -3.127327 2.640817 1.370084 22 6 0 2.399822 -1.308875 2.368511 23 6 0 -5.713312 -0.886412 -1.124670 24 6 0 3.942188 -0.567591 0.494663 25 6 0 -2.675492 3.740229 -0.346830 26 6 0 5.121648 -0.596171 1.253083 27 6 0 4.007534 -0.140586 -0.839259 28 6 0 6.330157 -0.206278 0.701556 29 6 0 5.211333 0.250949 -1.402105 30 6 0 6.381961 0.221160 -0.632884 31 6 0 7.627014 0.623724 -1.206323 32 1 0 -1.531047 -2.011384 1.027987 33 1 0 -0.364656 1.030343 1.166948 34 1 0 -1.837354 0.404583 1.946585 35 1 0 -0.144504 -2.104983 -1.696923 36 1 0 -1.793000 -2.678378 -1.366034 37 1 0 -0.405653 -3.485401 -0.612994 38 1 0 -1.054406 1.230710 -1.320776 39 1 0 -2.797417 0.069833 -2.524670 40 1 0 -5.986399 -1.439268 0.947429 41 1 0 -5.196574 -0.303467 -3.122330 42 1 0 -3.541949 2.262190 2.294075 43 1 0 3.082639 -1.341154 3.205485 44 1 0 -2.695513 4.502735 -1.113385 45 1 0 5.102670 -0.932059 2.284614 46 1 0 3.095820 -0.119870 -1.425665 47 1 0 7.237118 -0.232993 1.296008 48 1 0 5.251770 0.581358 -2.434634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602968 4.267239 6.291519 0.000000 5 N 5.065167 3.602266 6.180964 2.932819 0.000000 6 N 2.560107 5.329187 8.708536 3.119296 4.802151 7 N 5.923258 4.725793 6.524353 2.776119 1.349364 8 N 7.145685 4.944605 6.338865 4.780487 2.188135 9 N 9.346870 12.839058 15.775455 9.535100 11.078615 10 C 3.854557 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662781 2.956697 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905934 14 C 3.915650 4.094627 6.378367 2.813353 5.019603 15 C 1.747745 4.142755 7.829398 3.017737 4.299696 16 C 5.223071 1.351011 3.588677 3.734104 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250707 9.964927 4.387513 5.647971 19 C 6.529316 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133120 4.651444 21 C 5.946714 3.789759 6.065045 4.199617 1.341273 22 C 1.711199 6.000736 10.140755 5.128640 5.859900 23 C 7.488702 3.588611 1.338691 4.990523 4.983261 24 C 3.976586 7.628511 11.122760 5.182871 6.602900 25 C 7.064449 5.350641 6.575797 4.015618 2.087523 26 C 4.701109 8.714795 12.425155 6.547430 7.725019 27 C 4.970869 8.057663 11.064634 4.904993 6.688772 28 C 6.075239 9.989718 13.528781 7.469773 8.744353 29 C 6.288260 9.419975 12.285299 6.074852 7.840333 30 C 6.762081 10.311592 13.470138 7.270896 8.800177 31 C 8.186765 11.701650 14.729316 8.496086 10.037633 32 H 2.769122 2.337692 6.065930 3.302333 4.099989 33 H 3.271468 3.889742 7.435385 2.588339 2.072547 34 H 3.395947 2.303297 6.348264 3.352709 2.058610 35 H 4.378561 4.951431 6.934990 2.524536 5.185753 36 H 4.785599 3.907397 5.443367 3.099027 5.164636 37 H 3.825290 4.602792 7.062297 3.843018 5.932343 38 H 5.198627 4.597104 6.384809 0.976462 2.440521 39 H 6.457123 4.490757 4.496052 2.322140 3.853692 40 H 6.932516 2.570384 2.607620 5.836782 5.200680 41 H 8.350054 5.192312 2.596309 4.753919 5.448808 42 H 5.850982 3.412652 6.090080 4.873482 2.130943 43 H 2.446808 6.810658 11.100096 6.172399 6.682429 44 H 7.999600 6.352465 7.067402 4.610144 3.128698 45 H 4.432395 8.685978 12.661082 7.041729 7.965061 46 H 4.899610 7.440471 10.142806 3.980801 6.039709 47 H 6.775535 10.845982 14.521419 8.507395 9.647209 48 H 7.111892 9.899994 12.406603 6.233166 8.151535 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954642 2.253119 0.000000 9 N 7.606857 10.686771 12.684494 0.000000 10 C 3.225039 2.970195 4.486087 10.372386 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574478 2.424895 3.605097 10.418698 1.545763 13 C 4.665268 3.410803 4.381646 11.814023 1.533405 14 C 3.019232 5.375892 7.007245 10.087753 2.549316 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516054 4.292822 4.648330 12.914403 2.574928 17 C 5.491363 3.696592 4.702704 12.206115 2.546351 18 C 1.376179 5.981970 7.749315 6.861572 4.432241 19 C 6.845836 5.213174 5.191377 14.210637 3.864400 20 C 6.826389 4.720847 5.237987 13.559326 3.841439 21 C 6.047883 2.196904 1.322915 12.271422 3.592778 22 C 2.313636 6.461963 7.933926 7.770537 4.805823 23 C 7.388277 5.367057 5.445450 14.481183 4.329588 24 C 2.452006 6.698585 8.599552 5.392198 5.541380 25 C 6.393909 1.322885 1.352374 11.729532 4.116153 26 C 3.740933 7.871585 9.663086 4.830547 6.827413 27 C 2.827274 6.511910 8.592474 4.832112 5.603608 28 C 4.874852 8.731708 10.591223 3.508915 7.926338 29 C 4.211898 7.523601 9.620512 3.510231 6.895677 30 C 5.068025 8.580276 10.575988 2.591131 7.960835 31 C 6.462643 9.712697 11.714577 1.162479 9.278412 32 H 3.327777 4.960946 6.080588 10.932836 2.142671 33 H 2.957498 2.728610 4.163987 9.442317 2.158854 34 H 4.052677 3.300425 3.916868 11.098526 2.193348 35 H 2.786646 5.283350 7.156336 9.301381 2.825798 36 H 4.056751 5.498578 6.956658 11.050965 2.763859 37 H 3.253747 6.380986 7.967317 10.131022 3.498646 38 H 3.779308 1.924604 4.053507 9.705124 1.932045 39 H 5.262974 3.549462 4.946795 11.503294 2.706994 40 H 7.578350 6.047559 5.742880 15.050572 4.727332 41 H 7.568413 5.299460 5.827969 13.969154 4.711577 42 H 6.398503 3.226009 2.151713 12.878591 4.001160 43 H 3.357428 7.319024 8.674758 7.741890 5.824664 44 H 7.098061 2.102355 2.148974 11.892236 4.950476 45 H 4.104280 8.276870 9.910831 5.632042 7.117907 46 H 2.445611 5.775968 7.936487 5.652446 4.823333 47 H 5.841744 9.677728 11.461560 3.490391 8.904962 48 H 4.841544 7.667804 9.824749 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822152 4.485575 17 C 3.566686 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440608 5.902381 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840667 5.823002 20 C 4.740655 4.802543 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604579 6.108640 5.428060 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524046 24 C 4.936318 5.562480 7.038333 5.324951 3.581464 25 C 5.633628 3.474077 4.211852 6.558675 6.141965 26 C 6.165914 6.696806 8.332073 6.600561 4.727166 27 C 5.215391 5.817197 7.052324 5.366776 4.118164 28 C 7.356754 7.825343 9.435240 7.674178 5.974062 29 C 6.577242 7.084442 8.321751 6.637864 5.503194 30 C 7.538503 7.999556 9.435851 7.695204 6.303438 31 C 8.912710 9.321915 10.734789 9.000637 7.713839 32 H 1.094529 2.815318 2.630510 2.150945 2.107915 33 H 2.798938 1.093116 3.463062 4.145809 2.576946 34 H 2.761201 1.090013 2.831087 4.230368 3.117163 35 H 2.163891 4.179223 3.540505 1.090952 2.740785 36 H 2.170751 4.235651 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718608 38 H 3.219252 2.407962 2.730382 3.777448 3.744241 39 H 3.755429 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618063 6.463660 41 H 5.624588 5.710979 3.426277 5.385980 7.023884 42 H 5.083043 2.871313 3.912449 6.384244 5.611309 43 H 4.945783 5.447445 7.187884 5.796362 3.496764 44 H 6.481318 4.457013 5.009795 7.273819 6.979392 45 H 6.352769 6.869972 8.599349 6.909089 4.857624 46 H 4.561167 5.220493 6.206704 4.603975 3.709170 47 H 8.296815 8.726547 10.419211 8.650236 6.871338 48 H 7.040632 7.519314 8.571953 6.966081 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733857 4.287350 6.818516 4.491435 4.968098 22 C 6.653071 7.288292 1.372841 8.005438 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910809 7.791059 1.469612 9.261209 9.159368 25 C 4.869841 4.320265 7.246758 5.536083 5.045464 26 C 9.122214 9.148242 2.509674 10.487168 10.513428 27 C 8.110637 7.571612 2.480084 9.410846 8.942283 28 C 10.317349 10.141871 3.778320 11.674588 11.519792 29 C 9.431078 8.739448 3.759510 10.714049 10.099491 30 C 10.461341 9.964245 4.270470 11.783216 11.337536 31 C 11.806487 11.181523 5.699102 13.113758 12.544877 32 H 2.737051 3.849669 4.306280 3.965764 4.815728 33 H 4.135067 4.487948 3.618176 5.466189 5.743634 34 H 2.891704 4.126895 4.774069 4.169119 5.121119 35 H 4.555614 3.838204 4.085086 5.574621 4.989638 36 H 3.359773 2.996226 5.340807 4.140543 3.838753 37 H 4.536605 4.625540 4.294874 5.497348 5.570175 38 H 4.016866 2.900670 4.922070 5.071809 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662469 4.779971 7.091244 4.347850 5.340106 43 H 7.571429 8.327547 2.219110 8.913138 9.580150 44 H 5.756532 4.869191 7.952461 6.317575 5.499401 45 H 9.245047 9.539792 2.743336 10.612903 10.879471 46 H 7.347843 6.611934 2.666417 8.602722 7.970690 47 H 11.248742 11.171930 4.654450 12.614966 12.548757 48 H 9.771314 8.822300 4.627364 10.999163 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866316 0.000000 23 C 5.035123 8.843288 0.000000 24 C 7.812700 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589203 7.940976 0.000000 26 C 8.862131 3.026626 11.096590 1.402549 9.064186 27 C 7.970172 3.773517 9.753593 1.402124 7.743775 28 C 9.899337 4.409307 12.200116 2.423994 9.888161 29 C 9.106577 4.955320 10.987194 2.424555 8.688537 30 C 10.014648 5.216015 12.155830 2.801069 9.721272 31 C 11.241102 6.621021 13.425777 4.229720 10.797822 32 H 4.930326 4.212156 4.836408 5.685532 6.023365 33 H 3.204254 3.815499 6.126467 4.642657 3.869750 34 H 2.645208 4.589948 5.111001 6.037905 4.133855 35 H 6.389552 4.861598 5.729224 4.885455 6.511155 36 H 6.128670 5.779456 4.317203 6.388269 6.558664 37 H 6.990755 4.636521 5.931931 5.352031 7.578439 38 H 3.677789 5.656149 5.121139 5.612099 3.142320 39 H 4.678451 7.270168 3.372959 7.412486 4.269620 40 H 5.000003 8.506772 2.161903 9.977056 6.282070 41 H 5.756072 9.426846 2.144175 9.832058 5.514592 42 H 1.081217 6.932726 5.129944 8.201088 3.147972 43 H 7.601872 1.080651 9.814570 2.947165 8.461409 44 H 3.133818 8.477078 6.176580 8.506062 1.081398 45 H 9.018573 2.730278 11.340669 2.164135 9.447464 46 H 7.359698 4.036573 8.847542 2.145799 7.026541 47 H 10.755742 5.070228 13.190917 3.407444 10.804871 48 H 9.430085 5.897185 11.140169 3.408207 8.785150 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136968 8.072391 7.515530 8.387994 33 H 5.722980 4.950958 6.823953 6.188630 7.029297 34 H 7.064712 6.497758 8.284412 7.805211 8.616522 35 H 6.221849 4.672672 7.160937 5.858526 7.009841 36 H 7.681648 6.353273 8.739101 7.592295 8.704873 37 H 6.510065 5.542130 7.606038 6.792168 7.733737 38 H 6.935841 5.266455 7.790156 6.342399 7.536043 39 H 8.799237 7.013718 9.684904 8.089068 9.373512 40 H 11.144189 10.235113 12.380560 11.565740 12.578980 41 H 11.211406 9.484438 12.144838 10.563668 11.854748 42 H 9.182146 8.519731 10.299899 9.712198 10.545942 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628448 8.158824 10.340770 8.982163 10.048049 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346529 3.260658 0.000000 34 H 9.978132 2.602795 1.779958 0.000000 35 H 8.251244 3.058822 4.252116 4.736962 0.000000 36 H 9.983289 2.498967 4.712831 4.525490 1.776459 37 H 9.042162 2.476299 4.854052 4.871672 1.774445 38 H 8.703366 4.031755 2.589339 3.459934 3.477966 39 H 10.522053 4.307729 4.524263 4.585401 3.528872 40 H 13.936269 4.492657 6.144198 4.648944 6.446976 41 H 12.999046 5.794670 6.597302 6.122058 5.549834 42 H 11.818760 4.889800 3.589297 2.545014 6.822235 43 H 6.631451 5.145561 4.654403 5.370172 5.918740 44 H 11.027689 6.955228 4.763435 5.186010 7.107045 45 H 4.580329 6.837416 5.915391 7.075649 6.690383 46 H 4.597039 5.568315 4.474318 5.998610 3.809718 47 H 2.673508 8.950711 7.707116 9.120076 8.182318 48 H 2.674384 8.044791 6.687093 8.335587 6.072925 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812851 0.000000 39 H 3.147055 4.691986 2.415591 0.000000 40 H 4.946928 6.145429 6.049636 4.949997 0.000000 41 H 4.506561 6.274902 4.770414 2.500502 4.298466 42 H 6.392529 7.163951 4.507657 5.346126 4.635686 43 H 6.816069 5.598817 6.649561 8.330703 9.346437 44 H 7.242012 8.324912 3.666387 4.653249 7.098189 45 H 7.995444 6.727355 7.455601 9.302923 11.180911 46 H 5.518159 4.924180 4.365712 5.997836 9.479403 47 H 9.726736 8.522581 8.816992 10.741563 13.282997 48 H 7.835596 7.201620 6.436629 8.065926 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217541 0.000000 43 H 10.472029 7.596046 0.000000 44 H 5.778472 4.165007 9.283895 0.000000 45 H 11.649232 9.215897 2.257408 10.094307 0.000000 46 H 8.466179 7.973120 4.789495 7.416571 4.295727 47 H 13.195582 11.109021 4.704659 11.264522 2.453956 48 H 10.508270 10.124988 6.341303 8.960033 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475421196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1630 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3361 2813. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000610 -0.000002542 -0.000001622 2 9 0.000000307 -0.000001896 -0.000000220 3 9 -0.000000375 0.000001100 0.000000242 4 8 -0.000000365 0.000001247 0.000000601 5 7 0.000000154 -0.000000687 0.000002708 6 7 -0.000000127 -0.000000317 -0.000001036 7 7 -0.000000638 0.000000214 0.000003152 8 7 -0.000000050 -0.000001044 0.000004184 9 7 -0.000000572 0.000001853 -0.000000519 10 6 -0.000000151 -0.000000020 0.000000298 11 6 0.000000199 -0.000000266 -0.000001426 12 6 0.000000182 -0.000001166 0.000001002 13 6 0.000000000 0.000000314 0.000000305 14 6 -0.000000119 0.000001002 -0.000002124 15 6 0.000000368 -0.000000773 -0.000001588 16 6 0.000000336 -0.000000516 -0.000000190 17 6 -0.000000281 0.000001608 0.000000503 18 6 0.000000461 -0.000000907 -0.000001290 19 6 -0.000000277 -0.000000419 -0.000000295 20 6 -0.000000376 0.000001873 0.000000458 21 6 0.000000236 -0.000001642 0.000003181 22 6 0.000000349 -0.000002247 -0.000001756 23 6 0.000000087 0.000000832 0.000000666 24 6 0.000000031 -0.000000416 -0.000001248 25 6 0.000000149 0.000000582 0.000004134 26 6 0.000000227 -0.000000974 -0.000001585 27 6 -0.000000122 0.000000905 -0.000000636 28 6 0.000000036 -0.000000423 -0.000001499 29 6 -0.000000180 0.000001532 -0.000000590 30 6 -0.000000267 0.000000770 -0.000000767 31 6 0.000000125 0.000001606 -0.000000863 32 1 0.000000313 -0.000001180 -0.000001569 33 1 0.000000203 -0.000001148 0.000001145 34 1 0.000000369 -0.000001978 0.000000875 35 1 -0.000000245 0.000001609 -0.000001957 36 1 -0.000000187 0.000001207 -0.000002235 37 1 0.000000071 0.000000522 -0.000003302 38 1 -0.000000248 0.000001184 0.000001522 39 1 -0.000000497 0.000002373 0.000000623 40 1 0.000000312 -0.000001167 -0.000000169 41 1 -0.000000538 0.000002852 0.000000775 42 1 0.000000338 -0.000002415 0.000003008 43 1 0.000000651 -0.000003029 -0.000001781 44 1 -0.000000446 0.000001030 0.000005017 45 1 0.000000463 -0.000002076 -0.000001683 46 1 -0.000000289 0.000001496 -0.000000658 47 1 0.000000243 -0.000001018 -0.000001467 48 1 -0.000000469 0.000002556 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000069 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 2.77D-11 DEPred=-1.59D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.36955715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44261 0.55739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 -0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 -0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 -0.00000 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-3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.957678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706909 2.571203 2 9 0 -3.564565 -1.105317 1.741170 3 9 0 -7.000137 -1.093520 -1.430082 4 8 0 -0.861770 0.275488 -1.258432 5 7 0 -2.122304 2.034145 0.721365 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818830 2.733226 -0.392175 8 7 0 -3.501158 3.733171 0.724259 9 7 0 8.640342 0.951409 -1.672330 10 6 0 -1.551566 -0.214001 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423458 0.801866 1.019790 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802939 -2.518186 -0.931501 15 6 0 0.476647 -1.387761 0.874396 16 6 0 -3.962204 -0.885175 0.468907 17 6 0 -3.505774 -0.253411 -1.770220 18 6 0 2.647600 -0.971232 1.061107 19 6 0 -5.297947 -1.106803 0.179770 20 6 0 -4.837868 -0.462825 -2.111785 21 6 0 -3.127356 2.640801 1.370096 22 6 0 2.399823 -1.308854 2.368513 23 6 0 -5.713307 -0.886413 -1.124684 24 6 0 3.942193 -0.567592 0.494659 25 6 0 -2.675512 3.740231 -0.346803 26 6 0 5.121647 -0.596134 1.253091 27 6 0 4.007549 -0.140634 -0.839278 28 6 0 6.330158 -0.206253 0.701560 29 6 0 5.211350 0.250889 -1.402127 30 6 0 6.381971 0.221137 -0.632896 31 6 0 7.627026 0.623689 -1.206339 32 1 0 -1.531040 -2.011385 1.027984 33 1 0 -0.364668 1.030350 1.166968 34 1 0 -1.837365 0.404576 1.946597 35 1 0 -0.144504 -2.104957 -1.696930 36 1 0 -1.792993 -2.678367 -1.366038 37 1 0 -0.405636 -3.485384 -0.613009 38 1 0 -1.054407 1.230729 -1.320754 39 1 0 -2.797410 0.069857 -2.524664 40 1 0 -5.986399 -1.439289 0.947410 41 1 0 -5.196563 -0.303447 -3.122337 42 1 0 -3.541985 2.262163 2.294081 43 1 0 3.082639 -1.341128 3.205488 44 1 0 -2.695532 4.502744 -1.113352 45 1 0 5.102663 -0.931981 2.284635 46 1 0 3.095839 -0.119946 -1.425693 47 1 0 7.237114 -0.232938 1.296022 48 1 0 5.251792 0.581261 -2.434669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065152 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802167 7 N 5.923241 4.725797 6.524353 2.776120 1.349364 8 N 7.145672 4.944602 6.338848 4.780482 2.188135 9 N 9.346871 12.839075 15.775456 9.535109 11.078657 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662767 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964929 4.387511 5.647982 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353275 4.133119 4.651439 21 C 5.946702 3.789755 6.065030 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859895 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122762 5.182873 6.602920 25 C 7.064433 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547423 7.725020 27 C 4.970870 8.057681 11.064637 4.905009 6.688824 28 C 6.075239 9.989727 13.528781 7.469770 8.744363 29 C 6.288261 9.419994 12.285302 6.074869 7.840389 30 C 6.762082 10.311607 13.470140 7.270904 8.800211 31 C 8.186766 11.701666 14.729317 8.496095 10.037673 32 H 2.769123 2.337695 6.065937 3.302333 4.099990 33 H 3.271450 3.889745 7.435385 2.588338 2.072547 34 H 3.395936 2.303301 6.348265 3.352709 2.058610 35 H 4.378571 4.951427 6.934978 2.524533 5.185751 36 H 4.785604 3.907389 5.443362 3.099035 5.164636 37 H 3.825304 4.602793 7.062299 3.843017 5.932344 38 H 5.198610 4.597106 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850975 3.412644 6.090058 4.873476 2.130943 43 H 2.446807 6.810664 11.100099 6.172389 6.682422 44 H 7.999583 6.352468 7.067398 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041716 7.965040 46 H 4.899611 7.440494 10.142811 3.980831 6.039784 47 H 6.775534 10.845988 14.521417 8.507388 9.647207 48 H 7.111893 9.900016 12.406606 6.233192 8.151608 6 7 8 9 10 6 N 0.000000 7 N 5.084509 0.000000 8 N 6.954659 2.253119 0.000000 9 N 7.606857 10.686811 12.684552 0.000000 10 C 3.225045 2.970196 4.486083 10.372399 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418730 1.545763 13 C 4.665272 3.410805 4.381637 11.814031 1.533405 14 C 3.019226 5.375894 7.007239 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648321 12.914414 2.574927 17 C 5.491363 3.696592 4.702689 12.206117 2.546351 18 C 1.376179 5.981975 7.749329 6.861573 4.432243 19 C 6.845840 5.213176 5.191365 14.210645 3.864400 20 C 6.826389 4.720846 5.237969 13.559326 3.841439 21 C 6.047901 2.196903 1.322916 12.271476 3.592774 22 C 2.313636 6.461953 7.933925 7.770539 4.805819 23 C 7.388279 5.367057 5.445434 14.481185 4.329588 24 C 2.452006 6.698601 8.599579 5.392198 5.541386 25 C 6.393923 1.322884 1.352374 11.729582 4.116152 26 C 3.740934 7.871579 9.663090 4.830547 6.827412 27 C 2.827273 6.511963 8.592537 4.832112 5.603626 28 C 4.874852 8.731712 10.591239 3.508915 7.926340 29 C 4.211897 7.523657 9.620582 3.510231 6.895696 30 C 5.068025 8.580307 10.576034 2.591131 7.960846 31 C 6.462643 9.712734 11.714631 1.162478 9.278425 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957519 2.728608 4.163989 9.442354 2.158854 34 H 4.052694 3.300425 3.916868 11.098558 2.193349 35 H 2.786643 5.283348 7.156327 9.301370 2.825795 36 H 4.056748 5.498583 6.956651 11.050953 2.763861 37 H 3.253733 6.380986 7.967313 10.130992 3.498647 38 H 3.779312 1.924603 4.053503 9.705141 1.932045 39 H 5.262973 3.549459 4.946780 11.503294 2.706995 40 H 7.578354 6.047561 5.742870 15.050582 4.727331 41 H 7.568412 5.299458 5.827949 13.969149 4.711577 42 H 6.398523 3.226009 2.151714 12.878648 4.001154 43 H 3.357428 7.319012 8.674756 7.741892 5.824659 44 H 7.098074 2.102355 2.148974 11.892286 4.950477 45 H 4.104283 8.276842 9.910810 5.632042 7.117899 46 H 2.445608 5.776047 7.936572 5.652445 4.823361 47 H 5.841745 9.677719 11.461563 3.490392 8.904960 48 H 4.841542 7.667883 9.824841 3.492912 7.224390 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570740 6.186446 4.755025 2.436640 23 C 5.068376 5.084472 2.796288 5.178003 6.524048 24 C 4.936318 5.562498 7.038337 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696807 8.332072 6.600565 4.727167 27 C 5.215389 5.817239 7.052336 5.366754 4.118163 28 C 7.356755 7.825352 9.435241 7.674178 5.974062 29 C 6.577240 7.084485 8.321763 6.637841 5.503194 30 C 7.538502 7.999584 9.435858 7.695193 6.303438 31 C 8.912709 9.321945 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740787 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945782 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352772 6.869957 8.599344 6.909104 4.857626 46 H 4.561164 5.220553 6.206722 4.603939 3.709169 47 H 8.296817 8.726547 10.419209 8.650241 6.871338 48 H 7.040629 7.519370 8.571969 6.966050 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287336 6.818532 4.491423 4.968082 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159367 25 C 4.869840 4.320258 7.246766 5.536081 5.045456 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110650 7.571617 2.480084 9.410855 8.942286 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431092 8.739454 3.759510 10.714059 10.099494 30 C 10.461350 9.964246 4.270470 11.783223 11.337535 31 C 11.806497 11.181525 5.699103 13.113766 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618189 5.466190 5.743632 34 H 2.891706 4.126895 4.774081 4.169122 5.121119 35 H 4.555606 3.838194 4.085088 5.574612 4.989626 36 H 3.359767 2.996230 5.340806 4.140536 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662455 4.779954 7.091264 4.347832 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580148 44 H 5.756533 4.869187 7.952468 6.317575 5.499395 45 H 9.245046 9.539785 2.743337 10.612904 10.879466 46 H 7.347861 6.611945 2.666417 8.602735 7.970696 47 H 11.248744 11.171924 4.654449 12.614968 12.548752 48 H 9.771331 8.822309 4.627364 10.999175 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812727 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589198 7.940996 0.000000 26 C 8.862138 3.026625 11.096590 1.402549 9.064183 27 C 7.970231 3.773518 9.753598 1.402124 7.743833 28 C 9.899355 4.409307 12.200116 2.423994 9.888169 29 C 9.106641 4.955321 10.987199 2.424555 8.688602 30 C 10.014692 5.216016 12.155833 2.801069 9.721310 31 C 11.241152 6.621022 13.425780 4.229721 10.797867 32 H 4.930325 4.212155 4.836414 5.685530 6.023367 33 H 3.204257 3.815494 6.126466 4.642679 3.869750 34 H 2.645209 4.589948 5.111002 6.037924 4.133856 35 H 6.389544 4.861605 5.729213 4.885452 6.511150 36 H 6.128663 5.779459 4.317199 6.388265 6.558665 37 H 6.990752 4.636524 5.931933 5.352014 7.578437 38 H 3.677785 5.656136 5.121141 5.612102 3.142318 39 H 4.678437 7.270163 3.372959 7.412483 4.269612 40 H 4.999992 8.506778 2.161903 9.977062 6.282069 41 H 5.756055 9.426842 2.144175 9.832055 5.514583 42 H 1.081217 6.932733 5.129924 8.201119 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461400 44 H 3.133818 8.477069 6.176577 8.506080 1.081399 45 H 9.018557 2.730277 11.340667 2.164136 9.447436 46 H 7.359777 4.036575 8.847549 2.145799 7.026626 47 H 10.755748 5.070228 13.190915 3.407444 10.804865 48 H 9.430168 5.897187 11.140176 3.408207 8.785239 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722982 4.951011 6.823964 6.188682 7.029330 34 H 7.064717 6.497797 8.284423 7.805251 8.616549 35 H 6.221858 4.672651 7.160941 5.858505 7.009833 36 H 7.681652 6.353255 8.739102 7.592277 8.704865 37 H 6.510066 5.542089 7.606031 6.792126 7.733712 38 H 6.935831 5.266483 7.790152 6.342429 7.536056 39 H 8.799230 7.013722 9.684898 8.089072 9.373511 40 H 11.144193 10.235123 12.380565 11.565751 12.578989 41 H 11.211400 9.484437 12.144832 10.563667 11.854745 42 H 9.182159 8.519790 10.299922 9.712262 10.545989 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628442 8.158883 10.340775 8.982229 10.048088 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346565 3.260658 0.000000 34 H 9.978162 2.602797 1.779958 0.000000 35 H 8.251234 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498965 4.712835 4.525490 1.776459 37 H 9.042134 2.476301 4.854055 4.871675 1.774444 38 H 8.703383 4.031756 2.589334 3.459932 3.477964 39 H 10.522052 4.307734 4.524260 4.585401 3.528863 40 H 13.936278 4.492661 6.144199 4.648945 6.446967 41 H 12.999042 5.794676 6.597300 6.122058 5.549822 42 H 11.818813 4.889796 3.589302 2.545015 6.822227 43 H 6.631454 5.145561 4.654395 5.370170 5.918748 44 H 11.027735 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837419 5.915372 7.075638 6.690403 46 H 4.597039 5.568311 4.474392 5.998664 3.809680 47 H 2.673509 8.950711 7.707116 9.120079 8.182328 48 H 2.674384 8.044787 6.687159 8.335638 6.072893 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392517 7.163947 4.507653 5.346111 4.635669 43 H 6.816072 5.598822 6.649546 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098189 45 H 7.995458 6.727375 7.455578 9.302913 11.180914 46 H 5.518131 4.924120 4.365762 5.997846 9.479416 47 H 9.726742 8.522583 8.816981 10.741555 13.283000 48 H 7.835570 7.201565 6.436673 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283882 0.000000 45 H 11.649226 9.215888 2.257404 10.094275 0.000000 46 H 8.466181 7.973197 4.789498 7.416657 4.295727 47 H 13.195574 11.109033 4.704658 11.264512 2.453955 48 H 10.508270 10.125069 6.341307 8.960127 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472106690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000002511 -0.000001721 2 9 0.000000357 -0.000001850 -0.000000395 3 9 -0.000000247 0.000001112 0.000000314 4 8 -0.000000251 0.000001218 0.000000523 5 7 0.000000122 -0.000000819 0.000002402 6 7 0.000000064 -0.000000202 -0.000001185 7 7 -0.000000213 0.000000283 0.000003143 8 7 0.000000013 -0.000000804 0.000004345 9 7 -0.000000333 0.000001962 -0.000000599 10 6 -0.000000019 0.000000072 0.000000130 11 6 0.000000127 -0.000000326 -0.000001263 12 6 0.000000136 -0.000001055 0.000001136 13 6 -0.000000085 0.000000320 0.000000242 14 6 -0.000000088 0.000000862 -0.000002214 15 6 0.000000209 -0.000000852 -0.000001387 16 6 0.000000186 -0.000000636 0.000000041 17 6 -0.000000330 0.000001580 0.000000464 18 6 0.000000276 -0.000000943 -0.000001323 19 6 0.000000071 -0.000000397 -0.000000002 20 6 -0.000000345 0.000001874 0.000000519 21 6 0.000000151 -0.000001480 0.000003266 22 6 0.000000483 -0.000002255 -0.000001689 23 6 -0.000000181 0.000000868 0.000000270 24 6 0.000000088 -0.000000361 -0.000001225 25 6 -0.000000221 0.000000193 0.000004270 26 6 0.000000259 -0.000001061 -0.000001464 27 6 -0.000000130 0.000000964 -0.000000786 28 6 0.000000156 -0.000000469 -0.000001329 29 6 -0.000000274 0.000001565 -0.000000630 30 6 -0.000000145 0.000000833 -0.000000876 31 6 -0.000000271 0.000001441 -0.000000714 32 1 0.000000257 -0.000001086 -0.000001603 33 1 0.000000183 -0.000001181 0.000001158 34 1 0.000000342 -0.000002005 0.000000846 35 1 -0.000000228 0.000001642 -0.000001959 36 1 -0.000000158 0.000001247 -0.000002208 37 1 0.000000022 0.000000567 -0.000003256 38 1 -0.000000290 0.000001206 0.000001487 39 1 -0.000000480 0.000002344 0.000000679 40 1 0.000000226 -0.000001175 -0.000000199 41 1 -0.000000568 0.000002839 0.000000770 42 1 0.000000331 -0.000002419 0.000003000 43 1 0.000000650 -0.000003045 -0.000001801 44 1 -0.000000380 0.000000959 0.000005013 45 1 0.000000462 -0.000002074 -0.000001779 46 1 -0.000000262 0.000001502 -0.000000603 47 1 0.000000247 -0.000001022 -0.000001499 48 1 -0.000000474 0.000002573 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000020 Search for a local minimum. Step number 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= -4.59D-11 DEPred=-1.96D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-8.66292829D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 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D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00219 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.682685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706934 2.571202 2 9 0 -3.564560 -1.105296 1.741179 3 9 0 -7.000146 -1.093517 -1.430058 4 8 0 -0.861771 0.275464 -1.258447 5 7 0 -2.122285 2.034147 0.721341 6 7 0 1.547168 -1.025374 0.236490 7 7 0 -1.818815 2.733214 -0.392209 8 7 0 -3.501122 3.733187 0.724233 9 7 0 8.640325 0.951464 -1.672308 10 6 0 -1.551565 -0.214010 -0.138228 11 6 0 -0.886400 -1.566813 0.263281 12 6 0 -1.423446 0.801866 1.019774 13 6 0 -3.028294 -0.454904 -0.473744 14 6 0 -0.802948 -2.518205 -0.931490 15 6 0 0.476643 -1.387772 0.874399 16 6 0 -3.962203 -0.885166 0.468916 17 6 0 -3.505779 -0.253429 -1.770219 18 6 0 2.647596 -0.971242 1.061109 19 6 0 -5.297949 -1.106791 0.179787 20 6 0 -4.837876 -0.462840 -2.111777 21 6 0 -3.127325 2.640820 1.370077 22 6 0 2.399822 -1.308877 2.368512 23 6 0 -5.713312 -0.886412 -1.124668 24 6 0 3.942187 -0.567592 0.494664 25 6 0 -2.675487 3.740228 -0.346839 26 6 0 5.121650 -0.596188 1.253078 27 6 0 4.007530 -0.140569 -0.839253 28 6 0 6.330158 -0.206293 0.701552 29 6 0 5.211328 0.250969 -1.402098 30 6 0 6.381959 0.221164 -0.632883 31 6 0 7.627012 0.623731 -1.206321 32 1 0 -1.531048 -2.011384 1.027990 33 1 0 -0.364654 1.030344 1.166946 34 1 0 -1.837353 0.404586 1.946584 35 1 0 -0.144506 -2.104987 -1.696920 36 1 0 -1.793002 -2.678382 -1.366029 37 1 0 -0.405653 -3.485404 -0.612989 38 1 0 -1.054404 1.230705 -1.320779 39 1 0 -2.797417 0.069828 -2.524670 40 1 0 -5.986399 -1.439265 0.947432 41 1 0 -5.196574 -0.303471 -3.122329 42 1 0 -3.541948 2.262194 2.294069 43 1 0 3.082639 -1.341153 3.205486 44 1 0 -2.695507 4.502732 -1.113395 45 1 0 5.102675 -0.932091 2.284604 46 1 0 3.095813 -0.119840 -1.425655 47 1 0 7.237122 -0.233021 1.296000 48 1 0 5.251762 0.581393 -2.434623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602969 4.267239 6.291519 0.000000 5 N 5.065170 3.602267 6.180964 2.932818 0.000000 6 N 2.560107 5.329187 8.708536 3.119295 4.802149 7 N 5.923261 4.725794 6.524354 2.776119 1.349364 8 N 7.145688 4.944606 6.338865 4.780486 2.188135 9 N 9.346870 12.839056 15.775454 9.535097 11.078607 10 C 3.854558 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662783 2.956698 6.379164 2.404759 1.447742 13 C 5.009922 2.369911 4.134969 2.417234 2.905934 14 C 3.915649 4.094628 6.378367 2.813352 5.019603 15 C 1.747745 4.142755 7.829398 3.017737 4.299696 16 C 5.223072 1.351011 3.588678 3.734104 3.459972 17 C 6.249389 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250707 9.964927 4.387513 5.647970 19 C 6.529317 2.332935 2.342915 4.864034 4.499290 20 C 7.394562 4.108449 2.353276 4.133119 4.651444 21 C 5.946717 3.789759 6.065044 4.199616 1.341273 22 C 1.711199 6.000737 10.140755 5.128641 5.859901 23 C 7.488703 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628510 11.122760 5.182870 6.602897 25 C 7.064452 5.350642 6.575798 4.015618 2.087523 26 C 4.701109 8.714797 12.425156 6.547432 7.725025 27 C 4.970869 8.057659 11.064632 4.904987 6.688757 28 C 6.075239 9.989719 13.528782 7.469774 8.744356 29 C 6.288260 9.419971 12.285297 6.074847 7.840319 30 C 6.762081 10.311591 13.470137 7.270894 8.800171 31 C 8.186765 11.701648 14.729315 8.496083 10.037627 32 H 2.769122 2.337692 6.065931 3.302333 4.099990 33 H 3.271471 3.889743 7.435385 2.588339 2.072547 34 H 3.395950 2.303298 6.348264 3.352709 2.058610 35 H 4.378560 4.951432 6.934990 2.524535 5.185752 36 H 4.785598 3.907398 5.443367 3.099028 5.164636 37 H 3.825288 4.602793 7.062298 3.843018 5.932343 38 H 5.198628 4.597104 6.384809 0.976462 2.440520 39 H 6.457124 4.490757 4.496052 2.322140 3.853691 40 H 6.932516 2.570384 2.607620 5.836782 5.200681 41 H 8.350055 5.192312 2.596309 4.753919 5.448808 42 H 5.850986 3.412652 6.090078 4.873481 2.130944 43 H 2.446808 6.810659 11.100096 6.172400 6.682430 44 H 7.999602 6.352466 7.067403 4.610144 3.128698 45 H 4.432394 8.685981 12.661084 7.041734 7.965075 46 H 4.899609 7.440466 10.142803 3.980790 6.039685 47 H 6.775535 10.845985 14.521420 8.507398 9.647217 48 H 7.111892 9.899988 12.406599 6.233158 8.151514 6 7 8 9 10 6 N 0.000000 7 N 5.084494 0.000000 8 N 6.954640 2.253119 0.000000 9 N 7.606857 10.686762 12.684484 0.000000 10 C 3.225038 2.970195 4.486087 10.372384 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574476 2.424895 3.605098 10.418693 1.545763 13 C 4.665267 3.410804 4.381646 11.814021 1.533405 14 C 3.019233 5.375892 7.007244 10.087755 2.549316 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516054 4.292823 4.648330 12.914401 2.574928 17 C 5.491362 3.696593 4.702703 12.206113 2.546351 18 C 1.376179 5.981969 7.749314 6.861572 4.432241 19 C 6.845836 5.213175 5.191377 14.210635 3.864400 20 C 6.826389 4.720848 5.237986 13.559324 3.841439 21 C 6.047882 2.196904 1.322916 12.271414 3.592778 22 C 2.313636 6.461964 7.933928 7.770537 4.805823 23 C 7.388277 5.367057 5.445449 14.481181 4.329588 24 C 2.452006 6.698582 8.599549 5.392198 5.541379 25 C 6.393907 1.322885 1.352374 11.729522 4.116153 26 C 3.740933 7.871591 9.663093 4.830547 6.827415 27 C 2.827275 6.511894 8.592457 4.832112 5.603603 28 C 4.874851 8.731711 10.591227 3.508915 7.926339 29 C 4.211899 7.523584 9.620494 3.510231 6.895672 30 C 5.068025 8.580269 10.575980 2.591131 7.960833 31 C 6.462643 9.712689 11.714568 1.162479 9.278410 32 H 3.327777 4.960946 6.080589 10.932836 2.142671 33 H 2.957496 2.728610 4.163987 9.442311 2.158854 34 H 4.052676 3.300425 3.916868 11.098522 2.193348 35 H 2.786647 5.283348 7.156335 9.301384 2.825797 36 H 4.056752 5.498578 6.956658 11.050968 2.763859 37 H 3.253748 6.380985 7.967317 10.131025 3.498646 38 H 3.779306 1.924603 4.053506 9.705118 1.932045 39 H 5.262973 3.549461 4.946794 11.503292 2.706994 40 H 7.578349 6.047560 5.742881 15.050571 4.727332 41 H 7.568413 5.299460 5.827968 13.969152 4.711577 42 H 6.398502 3.226009 2.151714 12.878584 4.001160 43 H 3.357428 7.319025 8.674760 7.741889 5.824665 44 H 7.098059 2.102355 2.148974 11.892224 4.950476 45 H 4.104279 8.276884 9.910848 5.632042 7.117911 46 H 2.445612 5.775941 7.936459 5.652445 4.823324 47 H 5.841743 9.677737 11.461571 3.490391 8.904964 48 H 4.841545 7.667779 9.824722 3.492912 7.224358 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069025 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822153 4.485575 17 C 3.566686 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440608 5.902381 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840668 5.823002 20 C 4.740655 4.802543 2.440861 4.679556 6.165781 21 C 4.893967 2.531337 3.604578 6.108640 5.428060 22 C 3.911239 4.570745 6.186448 4.755021 2.436641 23 C 5.068375 5.084473 2.796288 5.178006 6.524046 24 C 4.936318 5.562478 7.038332 5.324952 3.581464 25 C 5.633628 3.474077 4.211853 6.558674 6.141965 26 C 6.165913 6.696810 8.332075 6.600557 4.727166 27 C 5.215392 5.817186 7.052320 5.366783 4.118164 28 C 7.356753 7.825345 9.435240 7.674175 5.974061 29 C 6.577242 7.084432 8.321747 6.637870 5.503195 30 C 7.538503 7.999552 9.435850 7.695206 6.303438 31 C 8.912710 9.321910 10.734787 9.000639 7.713839 32 H 1.094529 2.815319 2.630510 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145809 2.576946 34 H 2.761202 1.090013 2.831087 4.230368 3.117163 35 H 2.163891 4.179223 3.540504 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777447 3.744240 39 H 3.755429 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618063 6.463660 41 H 5.624588 5.710979 3.426277 5.385980 7.023883 42 H 5.083043 2.871313 3.912448 6.384244 5.611309 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009796 7.273819 6.979392 45 H 6.352767 6.869982 8.599352 6.909081 4.857623 46 H 4.561169 5.220475 6.206697 4.603986 3.709171 47 H 8.296814 8.726553 10.419213 8.650231 6.871337 48 H 7.040633 7.519299 8.571947 6.966091 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636832 6.811439 0.000000 19 C 1.384533 2.782557 7.995422 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733857 4.287349 6.818516 4.491434 4.968097 22 C 6.653072 7.288292 1.372841 8.005438 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910809 7.791058 1.469612 9.261209 9.159367 25 C 4.869842 4.320265 7.246756 5.536084 5.045464 26 C 9.122215 9.148243 2.509674 10.487169 10.513429 27 C 8.110633 7.571608 2.480084 9.410843 8.942280 28 C 10.317349 10.141871 3.778319 11.674589 11.519793 29 C 9.431075 8.739445 3.759510 10.714046 10.099488 30 C 10.461339 9.964243 4.270470 11.783215 11.337534 31 C 11.806485 11.181521 5.699102 13.113756 12.544875 32 H 2.737051 3.849669 4.306280 3.965764 4.815728 33 H 4.135067 4.487948 3.618176 5.466189 5.743634 34 H 2.891704 4.126895 4.774069 4.169120 5.121119 35 H 4.555614 3.838203 4.085087 5.574621 4.989637 36 H 3.359774 2.996227 5.340808 4.140544 3.838753 37 H 4.536606 4.625540 4.294874 5.497349 5.570175 38 H 4.016866 2.900671 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662469 4.779969 7.091244 4.347849 5.340105 43 H 7.571429 8.327547 2.219110 8.913138 9.580150 44 H 5.756534 4.869192 7.952460 6.317576 5.499401 45 H 9.245050 9.539794 2.743335 10.612905 10.879472 46 H 7.347838 6.611928 2.666417 8.602718 7.970686 47 H 11.248744 11.171931 4.654449 12.614968 12.548758 48 H 9.771309 8.822295 4.627364 10.999159 10.148667 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035122 8.843288 0.000000 24 C 7.812697 2.537656 9.795537 0.000000 25 C 2.088218 7.656719 5.589204 7.940972 0.000000 26 C 8.862138 3.026626 11.096591 1.402549 9.064193 27 C 7.970157 3.773516 9.753590 1.402124 7.743757 28 C 9.899341 4.409307 12.200116 2.423994 9.888165 29 C 9.106562 4.955319 10.987191 2.424555 8.688519 30 C 10.014642 5.216015 12.155829 2.801069 9.721264 31 C 11.241095 6.621021 13.425775 4.229720 10.797812 32 H 4.930327 4.212156 4.836408 5.685532 6.023366 33 H 3.204254 3.815500 6.126467 4.642654 3.869750 34 H 2.645209 4.589949 5.111001 6.037903 4.133856 35 H 6.389551 4.861598 5.729224 4.885456 6.511154 36 H 6.128670 5.779456 4.317204 6.388270 6.558664 37 H 6.990755 4.636519 5.931932 5.352031 7.578438 38 H 3.677788 5.656149 5.121140 5.612096 3.142319 39 H 4.678449 7.270169 3.372959 7.412485 4.269619 40 H 5.000002 8.506773 2.161903 9.977055 6.282071 41 H 5.756071 9.426846 2.144175 9.832057 5.514592 42 H 1.081217 6.932728 5.129943 8.201086 3.147972 43 H 7.601874 1.080651 9.814570 2.947165 8.461410 44 H 3.133818 8.477079 6.176581 8.506058 1.081398 45 H 9.018589 2.730279 11.340671 2.164135 9.447479 46 H 7.359674 4.036572 8.847538 2.145799 7.026512 47 H 10.755752 5.070229 13.190918 3.407444 10.804881 48 H 9.430062 5.897184 11.140165 3.408207 8.785122 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136969 8.072390 7.515531 8.387994 33 H 5.722985 4.950945 6.823956 6.188618 7.029292 34 H 7.064717 6.497748 8.284414 7.805202 8.616518 35 H 6.221846 4.672680 7.160935 5.858533 7.009843 36 H 7.681645 6.353279 8.739098 7.592301 8.704875 37 H 6.510058 5.542139 7.606034 6.792176 7.733739 38 H 6.935844 5.266444 7.790157 6.342389 7.536039 39 H 8.799238 7.013715 9.684905 8.089065 9.373511 40 H 11.144190 10.235110 12.380560 11.565737 12.578979 41 H 11.211406 9.484435 12.144838 10.563666 11.854747 42 H 9.182153 8.519718 10.299904 9.712184 10.545937 43 H 2.919664 4.319345 4.254877 5.319399 5.297115 44 H 9.628455 8.158805 10.340773 8.982143 10.048041 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346523 3.260658 0.000000 34 H 9.978127 2.602797 1.779958 0.000000 35 H 8.251247 3.058822 4.252116 4.736962 0.000000 36 H 9.983291 2.498966 4.712831 4.525490 1.776459 37 H 9.042164 2.476299 4.854052 4.871673 1.774445 38 H 8.703361 4.031755 2.589338 3.459933 3.477965 39 H 10.522051 4.307729 4.524262 4.585401 3.528870 40 H 13.936268 4.492657 6.144198 4.648944 6.446976 41 H 12.999044 5.794670 6.597302 6.122058 5.549833 42 H 11.818754 4.889801 3.589298 2.545014 6.822234 43 H 6.631451 5.145561 4.654404 5.370173 5.918741 44 H 11.027678 6.955229 4.763435 5.186010 7.107043 45 H 4.580329 6.837414 5.915404 7.075659 6.690376 46 H 4.597039 5.568317 4.474297 5.998595 3.809733 47 H 2.673508 8.950710 7.707123 9.120082 8.182314 48 H 2.674384 8.044793 6.687076 8.335573 6.072936 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978509 4.812850 0.000000 39 H 3.147055 4.691986 2.415592 0.000000 40 H 4.946928 6.145431 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392529 7.163952 4.507656 5.346124 4.635685 43 H 6.816069 5.598816 6.649561 8.330703 9.346437 44 H 7.242012 8.324912 3.666386 4.653249 7.098190 45 H 7.995437 6.727342 7.455609 9.302925 11.180913 46 H 5.518170 4.924197 4.365693 5.997830 9.479399 47 H 9.726732 8.522573 8.816997 10.741564 13.282998 48 H 7.835605 7.201634 6.436613 8.065921 11.908720 41 42 43 44 45 41 H 0.000000 42 H 6.217539 0.000000 43 H 10.472030 7.596048 0.000000 44 H 5.778473 4.165007 9.283895 0.000000 45 H 11.649233 9.215913 2.257411 10.094323 0.000000 46 H 8.466175 7.973098 4.789493 7.416541 4.295727 47 H 13.195583 11.109032 4.704660 11.264531 2.453956 48 H 10.508266 10.124967 6.341302 8.960002 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625717 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5476542551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2976. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3192 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2722 1893. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000002527 -0.000001626 2 9 0.000000341 -0.000001905 -0.000000159 3 9 -0.000000341 0.000001104 0.000000250 4 8 -0.000000343 0.000001213 0.000000608 5 7 -0.000000034 -0.000000639 0.000002798 6 7 -0.000000160 -0.000000311 -0.000001124 7 7 -0.000000428 0.000000173 0.000003124 8 7 -0.000000061 -0.000001132 0.000004376 9 7 -0.000000490 0.000001878 -0.000000552 10 6 -0.000000196 -0.000000043 0.000000296 11 6 0.000000138 -0.000000272 -0.000001411 12 6 0.000000202 -0.000001177 0.000001020 13 6 -0.000000026 0.000000302 0.000000317 14 6 -0.000000118 0.000000976 -0.000002145 15 6 0.000000357 -0.000000776 -0.000001571 16 6 0.000000237 -0.000000494 -0.000000420 17 6 -0.000000207 0.000001597 0.000000622 18 6 0.000000381 -0.000000913 -0.000001303 19 6 -0.000000176 -0.000000407 -0.000000261 20 6 -0.000000419 0.000001866 0.000000466 21 6 0.000000261 -0.000001631 0.000003165 22 6 0.000000346 -0.000002279 -0.000001637 23 6 0.000000050 0.000000814 0.000000710 24 6 0.000000083 -0.000000399 -0.000001215 25 6 0.000000051 0.000000585 0.000004081 26 6 0.000000353 -0.000000967 -0.000001523 27 6 -0.000000112 0.000000941 -0.000000782 28 6 0.000000073 -0.000000343 -0.000001683 29 6 0.000000047 0.000001534 -0.000000503 30 6 -0.000000085 0.000000822 -0.000000842 31 6 -0.000000331 0.000001458 -0.000000665 32 1 0.000000334 -0.000001156 -0.000001587 33 1 0.000000193 -0.000001146 0.000001153 34 1 0.000000384 -0.000001954 0.000000837 35 1 -0.000000247 0.000001607 -0.000001952 36 1 -0.000000158 0.000001217 -0.000002221 37 1 0.000000061 0.000000532 -0.000003298 38 1 -0.000000253 0.000001231 0.000001487 39 1 -0.000000496 0.000002376 0.000000618 40 1 0.000000310 -0.000001165 -0.000000197 41 1 -0.000000556 0.000002858 0.000000743 42 1 0.000000378 -0.000002376 0.000002903 43 1 0.000000661 -0.000003032 -0.000001779 44 1 -0.000000428 0.000001040 0.000004991 45 1 0.000000442 -0.000002061 -0.000001685 46 1 -0.000000319 0.000001472 -0.000000657 47 1 0.000000184 -0.000001011 -0.000001465 48 1 -0.000000507 0.000002519 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001366 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 0.000000075 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.68D-11 DEPred=-8.68D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.22610739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24649 0.75351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 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1.89168 A36 1.98247 0.00000 -0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 -0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 -0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 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0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 0.00000 3.13353 D5 -2.80512 0.00000 0.00000 0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 0.00000 0.00000 1.39698 D8 3.10358 0.00000 -0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 -0.00000 -0.00000 -0.98874 D11 1.09640 0.00000 -0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 -0.00000 -0.00000 -0.00000 -3.12599 D13 2.10487 -0.00000 -0.00001 -0.00000 -0.00001 2.10486 D14 -2.09318 -0.00000 -0.00001 -0.00000 -0.00001 -2.09319 D15 -0.03238 -0.00000 -0.00001 -0.00000 -0.00001 -0.03239 D16 -0.00604 -0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 -0.00000 0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 -0.00000 0.00000 -0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 -0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 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1.02340 D60 -3.11750 0.00000 -0.00000 -0.00000 -0.00000 -3.11751 D61 1.06367 0.00000 -0.00000 -0.00000 -0.00000 1.06367 D62 -1.02609 -0.00000 -0.00000 -0.00000 -0.00000 -1.02609 D63 1.92642 -0.00000 -0.00001 -0.00000 -0.00001 1.92640 D64 -1.24222 -0.00000 -0.00001 -0.00000 -0.00001 -1.24223 D65 -2.17897 -0.00000 -0.00001 -0.00000 -0.00002 -2.17898 D66 0.93559 -0.00000 -0.00001 -0.00000 -0.00001 0.93557 D67 -0.11183 -0.00000 -0.00001 -0.00000 -0.00002 -0.11185 D68 3.00272 -0.00000 -0.00001 -0.00000 -0.00001 3.00271 D69 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D70 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 0.00000 0.00750 D75 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 -0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04980 -0.00000 -0.00003 0.00000 -0.00003 -3.04983 D90 0.09234 -0.00000 -0.00003 0.00000 -0.00003 0.09231 D91 0.09604 -0.00000 -0.00004 0.00000 -0.00003 0.09600 D92 -3.04501 -0.00000 -0.00004 0.00000 -0.00003 -3.04505 D93 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.550367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706914 2.571203 2 9 0 -3.564564 -1.105312 1.741172 3 9 0 -7.000139 -1.093520 -1.430077 4 8 0 -0.861770 0.275482 -1.258435 5 7 0 -2.122300 2.034146 0.721359 6 7 0 1.547172 -1.025371 0.236488 7 7 0 -1.818826 2.733223 -0.392183 8 7 0 -3.501151 3.733174 0.724252 9 7 0 8.640337 0.951422 -1.672325 10 6 0 -1.551566 -0.214003 -0.138221 11 6 0 -0.886397 -1.566806 0.263279 12 6 0 -1.423455 0.801866 1.019787 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802941 -2.518190 -0.931498 15 6 0 0.476647 -1.387764 0.874397 16 6 0 -3.962204 -0.885173 0.468909 17 6 0 -3.505775 -0.253415 -1.770219 18 6 0 2.647599 -0.971234 1.061108 19 6 0 -5.297948 -1.106801 0.179774 20 6 0 -4.837869 -0.462829 -2.111783 21 6 0 -3.127350 2.640805 1.370091 22 6 0 2.399823 -1.308859 2.368513 23 6 0 -5.713308 -0.886413 -1.124681 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675506 3.740230 -0.346812 26 6 0 5.121648 -0.596148 1.253087 27 6 0 4.007544 -0.140618 -0.839271 28 6 0 6.330158 -0.206264 0.701557 29 6 0 5.211344 0.250909 -1.402120 30 6 0 6.381969 0.221143 -0.632893 31 6 0 7.627023 0.623699 -1.206335 32 1 0 -1.531041 -2.011385 1.027986 33 1 0 -0.364665 1.030349 1.166963 34 1 0 -1.837362 0.404579 1.946594 35 1 0 -0.144505 -2.104963 -1.696928 36 1 0 -1.792995 -2.678371 -1.366035 37 1 0 -0.405639 -3.485388 -0.613004 38 1 0 -1.054406 1.230724 -1.320759 39 1 0 -2.797411 0.069851 -2.524665 40 1 0 -5.986399 -1.439284 0.947415 41 1 0 -5.196565 -0.303453 -3.122335 42 1 0 -3.541978 2.262170 2.294077 43 1 0 3.082639 -1.341133 3.205488 44 1 0 -2.695526 4.502741 -1.113362 45 1 0 5.102667 -0.932010 2.284626 46 1 0 3.095833 -0.119918 -1.425683 47 1 0 7.237116 -0.232961 1.296015 48 1 0 5.251785 0.581294 -2.434657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602959 4.267239 6.291518 0.000000 5 N 5.065156 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119298 4.802163 7 N 5.923245 4.725797 6.524354 2.776119 1.349364 8 N 7.145676 4.944603 6.338851 4.780482 2.188135 9 N 9.346871 12.839071 15.775455 9.535106 11.078645 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647980 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946706 3.789756 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128633 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628520 11.122761 5.182873 6.602915 25 C 7.064437 5.350643 6.575793 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547426 7.725022 27 C 4.970870 8.057676 11.064636 4.905004 6.688808 28 C 6.075239 9.989726 13.528781 7.469772 8.744363 29 C 6.288260 9.419989 12.285300 6.074864 7.840372 30 C 6.762082 10.311604 13.470139 7.270901 8.800202 31 C 8.186766 11.701662 14.729317 8.496092 10.037662 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271455 3.889745 7.435385 2.588338 2.072547 34 H 3.395939 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951428 6.934980 2.524533 5.185750 36 H 4.785603 3.907391 5.443363 3.099034 5.164637 37 H 3.825300 4.602794 7.062299 3.843017 5.932344 38 H 5.198614 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850978 3.412645 6.090061 4.873477 2.130943 43 H 2.446807 6.810663 11.100098 6.172391 6.682424 44 H 7.999587 6.352468 7.067400 4.610144 3.128699 45 H 4.432395 8.685981 12.661083 7.041721 7.965050 46 H 4.899611 7.440488 10.142809 3.980821 6.039759 47 H 6.775534 10.845988 14.521418 8.507391 9.647211 48 H 7.111893 9.900010 12.406604 6.233183 8.151585 6 7 8 9 10 6 N 0.000000 7 N 5.084506 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686799 12.684536 0.000000 10 C 3.225043 2.970196 4.486084 10.372395 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574490 2.424895 3.605097 10.418721 1.545763 13 C 4.665271 3.410805 4.381638 11.814029 1.533405 14 C 3.019228 5.375893 7.007239 10.087742 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648323 12.914411 2.574927 17 C 5.491363 3.696592 4.702691 12.206116 2.546351 18 C 1.376179 5.981974 7.749326 6.861572 4.432243 19 C 6.845840 5.213176 5.191367 14.210642 3.864400 20 C 6.826389 4.720847 5.237972 13.559325 3.841438 21 C 6.047897 2.196903 1.322916 12.271462 3.592774 22 C 2.313636 6.461955 7.933926 7.770538 4.805820 23 C 7.388279 5.367058 5.445436 14.481184 4.329588 24 C 2.452006 6.698597 8.599572 5.392198 5.541384 25 C 6.393920 1.322884 1.352374 11.729568 4.116153 26 C 3.740934 7.871583 9.663093 4.830547 6.827413 27 C 2.827273 6.511946 8.592518 4.832112 5.603620 28 C 4.874852 8.731712 10.591238 3.508915 7.926340 29 C 4.211898 7.523639 9.620561 3.510231 6.895690 30 C 5.068025 8.580298 10.576022 2.591131 7.960843 31 C 6.462643 9.712723 11.714617 1.162478 9.278421 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957514 2.728608 4.163989 9.442344 2.158854 34 H 4.052690 3.300425 3.916868 11.098550 2.193349 35 H 2.786644 5.283347 7.156328 9.301374 2.825795 36 H 4.056749 5.498583 6.956652 11.050957 2.763861 37 H 3.253735 6.380986 7.967314 10.130999 3.498647 38 H 3.779311 1.924603 4.053503 9.705135 1.932045 39 H 5.262973 3.549460 4.946782 11.503293 2.706995 40 H 7.578353 6.047561 5.742872 15.050579 4.727331 41 H 7.568412 5.299458 5.827952 13.969149 4.711577 42 H 6.398519 3.226009 2.151714 12.878634 4.001155 43 H 3.357428 7.319014 8.674757 7.741891 5.824660 44 H 7.098071 2.102355 2.148974 11.892271 4.950477 45 H 4.104282 8.276854 9.910822 5.632042 7.117903 46 H 2.445609 5.776020 7.936544 5.652445 4.823352 47 H 5.841744 9.677725 11.461567 3.490392 8.904961 48 H 4.841543 7.667857 9.824812 3.492912 7.224382 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624634 4.913290 18 C 3.671562 4.440616 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570742 6.186446 4.755024 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562494 7.038335 5.324946 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165915 6.696809 8.332073 6.600562 4.727167 27 C 5.215390 5.817227 7.052332 5.366761 4.118163 28 C 7.356754 7.825351 9.435241 7.674176 5.974062 29 C 6.577240 7.084472 8.321759 6.637848 5.503194 30 C 7.538502 7.999577 9.435856 7.695196 6.303438 31 C 8.912709 9.321937 10.734795 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912438 6.384238 5.611314 43 H 4.945783 5.447441 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869965 8.599346 6.909098 4.857625 46 H 4.561165 5.220534 6.206716 4.603951 3.709169 47 H 8.296816 8.726550 10.419210 8.650238 6.871338 48 H 7.040630 7.519352 8.571964 6.966060 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818529 4.491425 4.968084 22 C 6.653074 7.288289 1.372841 8.005441 8.554122 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261214 9.159366 25 C 4.869841 4.320259 7.246764 5.536082 5.045457 26 C 9.122217 9.148239 2.509674 10.487171 10.513426 27 C 8.110646 7.571615 2.480084 9.410852 8.942284 28 C 10.317352 10.141868 3.778320 11.674591 11.519790 29 C 9.431088 8.739451 3.759510 10.714056 10.099492 30 C 10.461348 9.964245 4.270470 11.783221 11.337535 31 C 11.806494 11.181524 5.699102 13.113763 12.544876 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618187 5.466190 5.743632 34 H 2.891706 4.126895 4.774079 4.169122 5.121119 35 H 4.555608 3.838194 4.085088 5.574613 4.989627 36 H 3.359768 2.996229 5.340807 4.140538 3.838753 37 H 4.536607 4.625542 4.294867 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779956 7.091260 4.347835 5.340089 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869188 7.952466 6.317575 5.499396 45 H 9.245047 9.539787 2.743336 10.612905 10.879467 46 H 7.347855 6.611940 2.666417 8.602731 7.970693 47 H 11.248744 11.171926 4.654449 12.614968 12.548753 48 H 9.771326 8.822305 4.627364 10.999171 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812721 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589199 7.940991 0.000000 26 C 8.862140 3.026626 11.096590 1.402549 9.064187 27 C 7.970214 3.773517 9.753596 1.402124 7.743814 28 C 9.899354 4.409307 12.200116 2.423994 9.888169 29 C 9.106623 4.955320 10.987197 2.424555 8.688582 30 C 10.014682 5.216016 12.155832 2.801069 9.721300 31 C 11.241140 6.621022 13.425778 4.229721 10.797854 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204256 3.815496 6.126466 4.642674 3.869750 34 H 2.645209 4.589948 5.111002 6.037920 4.133856 35 H 6.389545 4.861604 5.729214 4.885454 6.511150 36 H 6.128664 5.779458 4.317200 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352017 7.578438 38 H 3.677785 5.656139 5.121141 5.612101 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269613 40 H 4.999994 8.506777 2.161903 9.977061 6.282069 41 H 5.756057 9.426843 2.144175 9.832055 5.514584 42 H 1.081217 6.932733 5.129927 8.201112 3.147972 43 H 7.601873 1.080651 9.814571 2.947165 8.461402 44 H 3.133818 8.477071 6.176578 8.506075 1.081399 45 H 9.018567 2.730278 11.340669 2.164135 9.447448 46 H 7.359752 4.036574 8.847546 2.145799 7.026597 47 H 10.755751 5.070228 13.190916 3.407444 10.804870 48 H 9.430143 5.897186 11.140173 3.408207 8.785210 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722984 4.950995 6.823963 6.188667 7.029321 34 H 7.064718 6.497786 8.284422 7.805240 8.616542 35 H 6.221855 4.672659 7.160939 5.858512 7.009836 36 H 7.681650 6.353261 8.739100 7.592283 8.704867 37 H 6.510062 5.542100 7.606030 6.792137 7.733717 38 H 6.935834 5.266473 7.790153 6.342419 7.536052 39 H 8.799232 7.013720 9.684900 8.089070 9.373511 40 H 11.144192 10.235120 12.380564 11.565748 12.578986 41 H 11.211402 9.484436 12.144833 10.563666 11.854745 42 H 9.182160 8.519773 10.299920 9.712244 10.545978 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628446 8.158864 10.340776 8.982208 10.048077 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346555 3.260658 0.000000 34 H 9.978154 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983282 2.498965 4.712835 4.525490 1.776459 37 H 9.042140 2.476301 4.854054 4.871675 1.774444 38 H 8.703377 4.031756 2.589335 3.459932 3.477963 39 H 10.522052 4.307733 4.524260 4.585401 3.528864 40 H 13.936276 4.492661 6.144198 4.648945 6.446968 41 H 12.999042 5.794675 6.597300 6.122058 5.549823 42 H 11.818801 4.889798 3.589301 2.545015 6.822227 43 H 6.631453 5.145561 4.654397 5.370171 5.918747 44 H 11.027721 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837418 5.915382 7.075644 6.690396 46 H 4.597038 5.568312 4.474368 5.998647 3.809694 47 H 2.673509 8.950711 7.707119 9.120081 8.182324 48 H 2.674384 8.044788 6.687139 8.335622 6.072904 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946920 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163949 4.507653 5.346112 4.635671 43 H 6.816072 5.598821 6.649548 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098190 45 H 7.995453 6.727365 7.455586 9.302916 11.180914 46 H 5.518141 4.924138 4.365744 5.997841 9.479412 47 H 9.726739 8.522579 8.816985 10.741557 13.283000 48 H 7.835579 7.201581 6.436658 8.065930 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596052 0.000000 44 H 5.778466 4.165007 9.283885 0.000000 45 H 11.649227 9.215897 2.257406 10.094289 0.000000 46 H 8.466179 7.973173 4.789497 7.416628 4.295727 47 H 13.195576 11.109036 4.704659 11.264518 2.453955 48 H 10.508268 10.125044 6.341305 8.960096 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473378936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2293 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3084 353. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000002520 -0.000001715 2 9 0.000000360 -0.000001857 -0.000000360 3 9 -0.000000212 0.000001117 0.000000327 4 8 -0.000000252 0.000001197 0.000000519 5 7 0.000000180 -0.000000823 0.000002341 6 7 0.000000072 -0.000000205 -0.000001186 7 7 -0.000000250 0.000000328 0.000003137 8 7 -0.000000006 -0.000000788 0.000004327 9 7 -0.000000323 0.000001959 -0.000000607 10 6 0.000000024 0.000000085 0.000000142 11 6 0.000000147 -0.000000329 -0.000001278 12 6 0.000000148 -0.000001073 0.000001158 13 6 -0.000000040 0.000000339 0.000000199 14 6 -0.000000079 0.000000872 -0.000002226 15 6 0.000000201 -0.000000844 -0.000001386 16 6 0.000000172 -0.000000647 0.000000091 17 6 -0.000000380 0.000001584 0.000000404 18 6 0.000000302 -0.000000943 -0.000001331 19 6 0.000000014 -0.000000405 -0.000000029 20 6 -0.000000333 0.000001871 0.000000545 21 6 0.000000102 -0.000001461 0.000003303 22 6 0.000000486 -0.000002245 -0.000001693 23 6 -0.000000196 0.000000873 0.000000239 24 6 0.000000079 -0.000000359 -0.000001227 25 6 -0.000000166 0.000000138 0.000004284 26 6 0.000000224 -0.000001063 -0.000001460 27 6 -0.000000136 0.000000953 -0.000000773 28 6 0.000000150 -0.000000469 -0.000001308 29 6 -0.000000294 0.000001558 -0.000000630 30 6 -0.000000107 0.000000856 -0.000000908 31 6 -0.000000287 0.000001437 -0.000000705 32 1 0.000000251 -0.000001089 -0.000001592 33 1 0.000000177 -0.000001183 0.000001158 34 1 0.000000338 -0.000002004 0.000000844 35 1 -0.000000236 0.000001639 -0.000001950 36 1 -0.000000163 0.000001247 -0.000002207 37 1 0.000000021 0.000000564 -0.000003254 38 1 -0.000000296 0.000001214 0.000001495 39 1 -0.000000475 0.000002342 0.000000688 40 1 0.000000231 -0.000001176 -0.000000191 41 1 -0.000000565 0.000002837 0.000000777 42 1 0.000000324 -0.000002424 0.000003017 43 1 0.000000648 -0.000003045 -0.000001804 44 1 -0.000000387 0.000000962 0.000005014 45 1 0.000000468 -0.000002080 -0.000001780 46 1 -0.000000257 0.000001508 -0.000000604 47 1 0.000000255 -0.000001030 -0.000001491 48 1 -0.000000479 0.000002579 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005014 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000024 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= 8.64D-12 DEPred=-3.55D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.07093646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73549 0.26451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27444 0.00000 -0.00000 0.00000 -0.00000 2.27444 A6 1.95632 0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 0.00000 -0.00000 1.92344 A31 1.93079 0.00000 -0.00000 0.00000 0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 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3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 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=-3.374534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706915 2.571204 2 9 0 -3.564564 -1.105309 1.741174 3 9 0 -7.000139 -1.093520 -1.430075 4 8 0 -0.861770 0.275479 -1.258436 5 7 0 -2.122298 2.034146 0.721356 6 7 0 1.547172 -1.025371 0.236489 7 7 0 -1.818824 2.733222 -0.392188 8 7 0 -3.501148 3.733176 0.724246 9 7 0 8.640335 0.951428 -1.672324 10 6 0 -1.551566 -0.214004 -0.138221 11 6 0 -0.886397 -1.566807 0.263281 12 6 0 -1.423454 0.801867 1.019785 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518193 -0.931495 15 6 0 0.476646 -1.387764 0.874399 16 6 0 -3.962204 -0.885172 0.468911 17 6 0 -3.505775 -0.253418 -1.770219 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106799 0.179775 20 6 0 -4.837869 -0.462831 -2.111782 21 6 0 -3.127348 2.640807 1.370086 22 6 0 2.399824 -1.308860 2.368514 23 6 0 -5.713308 -0.886413 -1.124679 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675504 3.740230 -0.346818 26 6 0 5.121650 -0.596161 1.253084 27 6 0 4.007541 -0.140604 -0.839267 28 6 0 6.330160 -0.206275 0.701554 29 6 0 5.211340 0.250925 -1.402115 30 6 0 6.381967 0.221146 -0.632892 31 6 0 7.627021 0.623703 -1.206334 32 1 0 -1.531042 -2.011384 1.027988 33 1 0 -0.364664 1.030349 1.166961 34 1 0 -1.837361 0.404581 1.946593 35 1 0 -0.144506 -2.104967 -1.696925 36 1 0 -1.792996 -2.678374 -1.366031 37 1 0 -0.405640 -3.485390 -0.613000 38 1 0 -1.054405 1.230720 -1.320761 39 1 0 -2.797411 0.069846 -2.524666 40 1 0 -5.986399 -1.439280 0.947417 41 1 0 -5.196565 -0.303457 -3.122335 42 1 0 -3.541976 2.262173 2.294073 43 1 0 3.082639 -1.341133 3.205488 44 1 0 -2.695523 4.502739 -1.113370 45 1 0 5.102671 -0.932034 2.284619 46 1 0 3.095828 -0.119896 -1.425675 47 1 0 7.237120 -0.232981 1.296009 48 1 0 5.251779 0.581320 -2.434649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065159 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119297 4.802161 7 N 5.923247 4.725797 6.524354 2.776119 1.349364 8 N 7.145678 4.944602 6.338851 4.780482 2.188135 9 N 9.346871 12.839069 15.775454 9.535104 11.078640 10 C 3.854551 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404758 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647979 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946709 3.789756 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128634 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122761 5.182872 6.602913 25 C 7.064440 5.350643 6.575793 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547427 7.725027 27 C 4.970870 8.057673 11.064634 4.904999 6.688797 28 C 6.075239 9.989726 13.528781 7.469772 8.744365 29 C 6.288260 9.419986 12.285298 6.074859 7.840361 30 C 6.762082 10.311603 13.470138 7.270900 8.800198 31 C 8.186765 11.701660 14.729315 8.496090 10.037657 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271457 3.889745 7.435385 2.588338 2.072547 34 H 3.395941 2.303301 6.348265 3.352709 2.058610 35 H 4.378568 4.951428 6.934980 2.524533 5.185750 36 H 4.785602 3.907392 5.443363 3.099034 5.164637 37 H 3.825299 4.602795 7.062299 3.843017 5.932344 38 H 5.198615 4.597105 6.384810 0.976462 2.440519 39 H 6.457120 4.490757 4.496051 2.322139 3.853688 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448804 42 H 5.850980 3.412645 6.090061 4.873477 2.130944 43 H 2.446807 6.810664 11.100099 6.172392 6.682425 44 H 7.999590 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685984 12.661084 7.041724 7.965061 46 H 4.899610 7.440483 10.142806 3.980812 6.039741 47 H 6.775534 10.845990 14.521419 8.507393 9.647217 48 H 7.111893 9.900005 12.406601 6.233177 8.151569 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954654 2.253119 0.000000 9 N 7.606857 10.686793 12.684529 0.000000 10 C 3.225043 2.970196 4.486084 10.372393 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574489 2.424895 3.605098 10.418717 1.545763 13 C 4.665270 3.410805 4.381638 11.814027 1.533405 14 C 3.019228 5.375893 7.007239 10.087744 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648323 12.914409 2.574927 17 C 5.491362 3.696592 4.702691 12.206114 2.546351 18 C 1.376179 5.981973 7.749325 6.861572 4.432243 19 C 6.845839 5.213176 5.191367 14.210641 3.864400 20 C 6.826388 4.720847 5.237972 13.559323 3.841438 21 C 6.047896 2.196903 1.322916 12.271456 3.592774 22 C 2.313636 6.461957 7.933928 7.770538 4.805820 23 C 7.388278 5.367058 5.445436 14.481182 4.329588 24 C 2.452006 6.698594 8.599570 5.392198 5.541383 25 C 6.393918 1.322884 1.352374 11.729560 4.116153 26 C 3.740933 7.871587 9.663098 4.830547 6.827414 27 C 2.827274 6.511934 8.592505 4.832112 5.603616 28 C 4.874852 8.731715 10.591241 3.508915 7.926341 29 C 4.211898 7.523627 9.620548 3.510231 6.895686 30 C 5.068025 8.580293 10.576017 2.591130 7.960841 31 C 6.462642 9.712718 11.714610 1.162478 9.278419 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957512 2.728608 4.163989 9.442339 2.158854 34 H 4.052689 3.300425 3.916868 11.098546 2.193349 35 H 2.786645 5.283347 7.156328 9.301375 2.825795 36 H 4.056749 5.498583 6.956652 11.050958 2.763861 37 H 3.253736 6.380986 7.967314 10.131002 3.498647 38 H 3.779310 1.924603 4.053503 9.705132 1.932045 39 H 5.262972 3.549460 4.946782 11.503291 2.706995 40 H 7.578353 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299458 5.827952 13.969147 4.711577 42 H 6.398518 3.226009 2.151714 12.878628 4.001155 43 H 3.357428 7.319015 8.674758 7.741891 5.824661 44 H 7.098069 2.102355 2.148974 11.892263 4.950476 45 H 4.104281 8.276864 9.910835 5.632042 7.117906 46 H 2.445610 5.776000 7.936523 5.652445 4.823345 47 H 5.841744 9.677731 11.461575 3.490392 8.904963 48 H 4.841544 7.667839 9.824792 3.492912 7.224376 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671561 4.440616 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562492 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696813 8.332074 6.600559 4.727166 27 C 5.215390 5.817218 7.052329 5.366766 4.118164 28 C 7.356754 7.825353 9.435241 7.674175 5.974062 29 C 6.577241 7.084464 8.321756 6.637853 5.503194 30 C 7.538502 7.999573 9.435855 7.695197 6.303438 31 C 8.912709 9.321933 10.734793 9.000629 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912438 6.384238 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352769 6.869972 8.599348 6.909092 4.857624 46 H 4.561166 5.220520 6.206710 4.603960 3.709170 47 H 8.296815 8.726554 10.419211 8.650234 6.871337 48 H 7.040630 7.519341 8.571959 6.966067 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818528 4.491425 4.968085 22 C 6.653074 7.288289 1.372841 8.005441 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869841 4.320260 7.246763 5.536082 5.045458 26 C 9.122218 9.148240 2.509674 10.487172 10.513426 27 C 8.110643 7.571612 2.480084 9.410850 8.942282 28 C 10.317353 10.141868 3.778319 11.674592 11.519790 29 C 9.431085 8.739449 3.759510 10.714053 10.099490 30 C 10.461347 9.964244 4.270470 11.783220 11.337534 31 C 11.806493 11.181522 5.699102 13.113762 12.544875 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487947 3.618186 5.466190 5.743632 34 H 2.891706 4.126895 4.774078 4.169122 5.121119 35 H 4.555608 3.838194 4.085088 5.574613 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536607 4.625541 4.294867 5.497351 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662457 4.779956 7.091260 4.347835 5.340089 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869188 7.952465 6.317575 5.499397 45 H 9.245049 9.539789 2.743336 10.612906 10.879468 46 H 7.347850 6.611936 2.666417 8.602727 7.970690 47 H 11.248746 11.171927 4.654449 12.614969 12.548754 48 H 9.771322 8.822301 4.627364 10.999168 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812719 2.537657 9.795538 0.000000 25 C 2.088218 7.656715 5.589199 7.940988 0.000000 26 C 8.862145 3.026626 11.096590 1.402549 9.064192 27 C 7.970202 3.773517 9.753594 1.402124 7.743801 28 C 9.899357 4.409307 12.200116 2.423994 9.888172 29 C 9.106611 4.955320 10.987195 2.424555 8.688568 30 C 10.014677 5.216016 12.155831 2.801069 9.721294 31 C 11.241134 6.621021 13.425777 4.229720 10.797848 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815497 6.126466 4.642672 3.869750 34 H 2.645209 4.589949 5.111002 6.037918 4.133856 35 H 6.389545 4.861604 5.729214 4.885454 6.511149 36 H 6.128664 5.779458 4.317200 6.388267 6.558665 37 H 6.990752 4.636522 5.931933 5.352018 7.578437 38 H 3.677785 5.656140 5.121141 5.612099 3.142318 39 H 4.678439 7.270164 3.372959 7.412483 4.269613 40 H 4.999994 8.506777 2.161903 9.977060 6.282069 41 H 5.756058 9.426843 2.144175 9.832054 5.514585 42 H 1.081217 6.932734 5.129927 8.201110 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461403 44 H 3.133818 8.477072 6.176578 8.506073 1.081398 45 H 9.018579 2.730278 11.340670 2.164135 9.447460 46 H 7.359733 4.036573 8.847543 2.145799 7.026576 47 H 10.755758 5.070228 13.190916 3.407444 10.804878 48 H 9.430125 5.897186 11.140170 3.408207 8.785189 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072390 7.515529 8.387993 33 H 5.722988 4.950985 6.823965 6.188657 7.029318 34 H 7.064721 6.497778 8.284423 7.805233 8.616539 35 H 6.221852 4.672664 7.160938 5.858518 7.009837 36 H 7.681648 6.353266 8.739099 7.592287 8.704869 37 H 6.510058 5.542108 7.606027 6.792144 7.733720 38 H 6.935837 5.266466 7.790155 6.342411 7.536049 39 H 8.799232 7.013717 9.684900 8.089067 9.373509 40 H 11.144193 10.235118 12.380564 11.565745 12.578985 41 H 11.211402 9.484434 12.144833 10.563664 11.854744 42 H 9.182165 8.519763 10.299923 9.712233 10.545974 43 H 2.919663 4.319347 4.254877 5.319401 5.297116 44 H 9.628452 8.158850 10.340779 8.982193 10.048071 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346551 3.260658 0.000000 34 H 9.978151 2.602798 1.779958 0.000000 35 H 8.251239 3.058822 4.252119 4.736963 0.000000 36 H 9.983283 2.498965 4.712834 4.525490 1.776459 37 H 9.042142 2.476301 4.854054 4.871675 1.774444 38 H 8.703374 4.031756 2.589335 3.459932 3.477963 39 H 10.522050 4.307733 4.524261 4.585401 3.528863 40 H 13.936274 4.492661 6.144198 4.648945 6.446969 41 H 12.999040 5.794675 6.597300 6.122058 5.549823 42 H 11.818795 4.889798 3.589302 2.545015 6.822227 43 H 6.631452 5.145561 4.654398 5.370172 5.918747 44 H 11.027714 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837416 5.915391 7.075652 6.690391 46 H 4.597038 5.568314 4.474352 5.998635 3.809704 47 H 2.673509 8.950710 7.707124 9.120085 8.182321 48 H 2.674384 8.044789 6.687125 8.335612 6.072912 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946921 6.145432 6.049637 4.949997 0.000000 41 H 4.506563 6.274904 4.770415 2.500501 4.298466 42 H 6.392519 7.163949 4.507653 5.346113 4.635671 43 H 6.816071 5.598820 6.649549 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653244 7.098190 45 H 7.995447 6.727356 7.455592 9.302918 11.180916 46 H 5.518149 4.924152 4.365730 5.997837 9.479408 47 H 9.726736 8.522573 8.816988 10.741558 13.283001 48 H 7.835586 7.201592 6.436646 8.065926 11.908729 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778466 4.165007 9.283886 0.000000 45 H 11.649228 9.215908 2.257408 10.094301 0.000000 46 H 8.466176 7.973156 4.789496 7.416605 4.295727 47 H 13.195577 11.109043 4.704659 11.264526 2.453955 48 H 10.508265 10.125028 6.341304 8.960073 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474196475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2276 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000529 -0.000002505 -0.000001738 2 9 0.000000361 -0.000001862 -0.000000374 3 9 -0.000000154 0.000001122 0.000000351 4 8 -0.000000267 0.000001209 0.000000517 5 7 0.000000383 -0.000000855 0.000002118 6 7 0.000000094 -0.000000208 -0.000001178 7 7 -0.000000342 0.000000426 0.000003188 8 7 -0.000000027 -0.000000667 0.000004219 9 7 -0.000000235 0.000001978 -0.000000649 10 6 0.000000128 0.000000116 0.000000109 11 6 0.000000191 -0.000000345 -0.000001260 12 6 0.000000136 -0.000001066 0.000001184 13 6 0.000000021 0.000000373 0.000000144 14 6 -0.000000073 0.000000861 -0.000002226 15 6 0.000000142 -0.000000859 -0.000001361 16 6 0.000000183 -0.000000693 0.000000289 17 6 -0.000000498 0.000001597 0.000000262 18 6 0.000000362 -0.000000929 -0.000001301 19 6 -0.000000055 -0.000000420 -0.000000045 20 6 -0.000000292 0.000001871 0.000000601 21 6 -0.000000005 -0.000001438 0.000003388 22 6 0.000000493 -0.000002234 -0.000001738 23 6 -0.000000239 0.000000895 0.000000104 24 6 0.000000041 -0.000000354 -0.000001264 25 6 -0.000000090 -0.000000016 0.000004334 26 6 0.000000203 -0.000001038 -0.000001460 27 6 -0.000000094 0.000000934 -0.000000760 28 6 0.000000173 -0.000000414 -0.000001386 29 6 -0.000000232 0.000001516 -0.000000579 30 6 -0.000000012 0.000000888 -0.000000981 31 6 -0.000000563 0.000001354 -0.000000572 32 1 0.000000226 -0.000001088 -0.000001587 33 1 0.000000169 -0.000001187 0.000001155 34 1 0.000000316 -0.000002030 0.000000875 35 1 -0.000000233 0.000001647 -0.000001955 36 1 -0.000000179 0.000001247 -0.000002212 37 1 0.000000017 0.000000571 -0.000003253 38 1 -0.000000298 0.000001195 0.000001512 39 1 -0.000000471 0.000002342 0.000000720 40 1 0.000000230 -0.000001187 -0.000000172 41 1 -0.000000555 0.000002836 0.000000810 42 1 0.000000287 -0.000002462 0.000003095 43 1 0.000000646 -0.000003045 -0.000001802 44 1 -0.000000392 0.000000955 0.000005035 45 1 0.000000465 -0.000002045 -0.000001761 46 1 -0.000000242 0.000001479 -0.000000611 47 1 0.000000232 -0.000001001 -0.000001475 48 1 -0.000000482 0.000002535 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005035 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000053 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= -1.18D-11 DEPred=-3.37D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.57943233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37498 0.62502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 -0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 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-0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D120 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.058189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706918 2.571203 2 9 0 -3.564563 -1.105310 1.741173 3 9 0 -7.000140 -1.093518 -1.430074 4 8 0 -0.861770 0.275480 -1.258436 5 7 0 -2.122297 2.034146 0.721357 6 7 0 1.547172 -1.025372 0.236488 7 7 0 -1.818823 2.733222 -0.392186 8 7 0 -3.501146 3.733176 0.724248 9 7 0 8.640335 0.951429 -1.672323 10 6 0 -1.551566 -0.214004 -0.138222 11 6 0 -0.886397 -1.566808 0.263279 12 6 0 -1.423454 0.801866 1.019785 13 6 0 -3.028293 -0.454900 -0.473744 14 6 0 -0.802942 -2.518193 -0.931498 15 6 0 0.476646 -1.387766 0.874397 16 6 0 -3.962203 -0.885173 0.468911 17 6 0 -3.505775 -0.253417 -1.770219 18 6 0 2.647599 -0.971236 1.061108 19 6 0 -5.297948 -1.106799 0.179776 20 6 0 -4.837870 -0.462829 -2.111782 21 6 0 -3.127346 2.640807 1.370088 22 6 0 2.399823 -1.308862 2.368513 23 6 0 -5.713308 -0.886412 -1.124679 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675502 3.740230 -0.346816 26 6 0 5.121648 -0.596153 1.253086 27 6 0 4.007542 -0.140612 -0.839269 28 6 0 6.330158 -0.206266 0.701557 29 6 0 5.211342 0.250917 -1.402117 30 6 0 6.381967 0.221147 -0.632891 31 6 0 7.627020 0.623704 -1.206333 32 1 0 -1.531043 -2.011386 1.027986 33 1 0 -0.364663 1.030347 1.166961 34 1 0 -1.837361 0.404580 1.946593 35 1 0 -0.144506 -2.104966 -1.696927 36 1 0 -1.792997 -2.678373 -1.366034 37 1 0 -0.405641 -3.485390 -0.613003 38 1 0 -1.054405 1.230721 -1.320761 39 1 0 -2.797412 0.069848 -2.524666 40 1 0 -5.986399 -1.439281 0.947417 41 1 0 -5.196567 -0.303454 -3.122333 42 1 0 -3.541974 2.262173 2.294074 43 1 0 3.082639 -1.341137 3.205487 44 1 0 -2.695521 4.502740 -1.113368 45 1 0 5.102668 -0.932019 2.284624 46 1 0 3.095830 -0.119910 -1.425679 47 1 0 7.237116 -0.232966 1.296014 48 1 0 5.251781 0.581306 -2.434653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065159 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329193 8.708537 3.119297 4.802161 7 N 5.923248 4.725797 6.524354 2.776119 1.349364 8 N 7.145678 4.944604 6.338851 4.780482 2.188135 9 N 9.346871 12.839068 15.775454 9.535104 11.078638 10 C 3.854551 2.894601 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829400 3.017734 4.299698 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613732 3.609994 2.744525 3.654436 18 C 2.535796 6.250714 9.964929 4.387511 5.647978 19 C 6.529319 2.332935 2.342915 4.864034 4.499289 20 C 7.394561 4.108449 2.353275 4.133119 4.651440 21 C 5.946709 3.789757 6.065033 4.199613 1.341273 22 C 1.711199 6.000741 10.140756 5.128634 5.859898 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628518 11.122761 5.182872 6.602912 25 C 7.064440 5.350644 6.575793 4.015616 2.087523 26 C 4.701110 8.714800 12.425155 6.547426 7.725021 27 C 4.970870 8.057673 11.064635 4.905001 6.688800 28 C 6.075239 9.989724 13.528781 7.469771 8.744360 29 C 6.288260 9.419986 12.285299 6.074861 7.840364 30 C 6.762082 10.311602 13.470138 7.270900 8.800196 31 C 8.186765 11.701659 14.729315 8.496090 10.037655 32 H 2.769123 2.337694 6.065935 3.302333 4.099991 33 H 3.271457 3.889744 7.435385 2.588338 2.072547 34 H 3.395942 2.303300 6.348264 3.352709 2.058610 35 H 4.378568 4.951428 6.934981 2.524533 5.185750 36 H 4.785602 3.907392 5.443364 3.099033 5.164637 37 H 3.825299 4.602794 7.062300 3.843017 5.932344 38 H 5.198616 4.597105 6.384810 0.976462 2.440518 39 H 6.457120 4.490757 4.496051 2.322139 3.853687 40 H 6.932519 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448803 42 H 5.850981 3.412646 6.090062 4.873477 2.130944 43 H 2.446807 6.810663 11.100098 6.172392 6.682425 44 H 7.999590 6.352469 7.067400 4.610143 3.128699 45 H 4.432395 8.685981 12.661083 7.041722 7.965052 46 H 4.899610 7.440484 10.142808 3.980817 6.039749 47 H 6.775534 10.845987 14.521418 8.507391 9.647210 48 H 7.111893 9.900006 12.406603 6.233179 8.151574 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606856 10.686791 12.684527 0.000000 10 C 3.225042 2.970196 4.486084 10.372393 0.000000 11 C 2.493217 4.448517 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605098 10.418716 1.545763 13 C 4.665270 3.410805 4.381639 11.814027 1.533405 14 C 3.019229 5.375893 7.007239 10.087744 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516057 4.292825 4.648324 12.914409 2.574927 17 C 5.491363 3.696592 4.702692 12.206114 2.546351 18 C 1.376179 5.981972 7.749324 6.861572 4.432242 19 C 6.845839 5.213177 5.191368 14.210640 3.864400 20 C 6.826389 4.720847 5.237972 13.559324 3.841439 21 C 6.047895 2.196904 1.322916 12.271454 3.592775 22 C 2.313636 6.461956 7.933927 7.770538 4.805820 23 C 7.388278 5.367058 5.445437 14.481182 4.329588 24 C 2.452006 6.698593 8.599569 5.392198 5.541383 25 C 6.393917 1.322884 1.352374 11.729558 4.116152 26 C 3.740934 7.871582 9.663092 4.830547 6.827412 27 C 2.827273 6.511937 8.592509 4.832112 5.603618 28 C 4.874852 8.731710 10.591235 3.508915 7.926339 29 C 4.211898 7.523630 9.620551 3.510231 6.895687 30 C 5.068024 8.580292 10.576015 2.591130 7.960841 31 C 6.462642 9.712716 11.714608 1.162479 9.278419 32 H 3.327776 4.960948 6.080588 10.932834 2.142672 33 H 2.957511 2.728608 4.163989 9.442338 2.158854 34 H 4.052689 3.300425 3.916868 11.098546 2.193349 35 H 2.786645 5.283346 7.156328 9.301375 2.825795 36 H 4.056749 5.498582 6.956653 11.050958 2.763861 37 H 3.253737 6.380986 7.967314 10.131002 3.498647 38 H 3.779309 1.924602 4.053503 9.705131 1.932045 39 H 5.262973 3.549459 4.946782 11.503292 2.706995 40 H 7.578353 6.047562 5.742873 15.050577 4.727331 41 H 7.568412 5.299458 5.827952 13.969148 4.711577 42 H 6.398517 3.226009 2.151714 12.878626 4.001156 43 H 3.357428 7.319015 8.674758 7.741891 5.824661 44 H 7.098068 2.102355 2.148974 11.892261 4.950476 45 H 4.104281 8.276855 9.910824 5.632042 7.117903 46 H 2.445609 5.776009 7.936532 5.652445 4.823348 47 H 5.841744 9.677723 11.461565 3.490392 8.904961 48 H 4.841543 7.667845 9.824798 3.492912 7.224378 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394963 3.822150 4.485577 17 C 3.566687 3.637830 1.396221 3.624634 4.913291 18 C 3.671562 4.440615 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802541 2.440860 4.679555 6.165781 21 C 4.893966 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570742 6.186446 4.755024 2.436640 23 C 5.068376 5.084472 2.796288 5.178004 6.524048 24 C 4.936318 5.562491 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558672 6.141965 26 C 6.165914 6.696809 8.332073 6.600562 4.727166 27 C 5.215390 5.817221 7.052330 5.366764 4.118163 28 C 7.356754 7.825349 9.435240 7.674177 5.974062 29 C 6.577240 7.084466 8.321757 6.637851 5.503194 30 C 7.538502 7.999573 9.435855 7.695197 6.303438 31 C 8.912709 9.321932 10.734793 9.000629 7.713838 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798939 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831087 4.230370 3.117168 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463663 41 H 5.624588 5.710977 3.426277 5.385978 7.023883 42 H 5.083042 2.871313 3.912438 6.384239 5.611314 43 H 4.945783 5.447442 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352770 6.869966 8.599346 6.909097 4.857625 46 H 4.561165 5.220526 6.206713 4.603955 3.709169 47 H 8.296816 8.726549 10.419210 8.650238 6.871338 48 H 7.040630 7.519345 8.571961 6.966064 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287338 6.818527 4.491426 4.968085 22 C 6.653073 7.288289 1.372840 8.005441 8.554123 23 C 2.367678 2.385499 8.642316 1.386613 1.385708 24 C 7.910813 7.791058 1.469612 9.261213 9.159366 25 C 4.869842 4.320259 7.246762 5.536083 5.045458 26 C 9.122216 9.148239 2.509674 10.487170 10.513426 27 C 8.110644 7.571613 2.480084 9.410851 8.942283 28 C 10.317351 10.141868 3.778319 11.674590 11.519789 29 C 9.431085 8.739450 3.759510 10.714054 10.099491 30 C 10.461346 9.964244 4.270470 11.783220 11.337534 31 C 11.806492 11.181523 5.699102 13.113762 12.544875 32 H 2.737054 3.849673 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618185 5.466189 5.743632 34 H 2.891705 4.126894 4.774078 4.169121 5.121119 35 H 4.555608 3.838195 4.085089 5.574614 4.989628 36 H 3.359769 2.996230 5.340807 4.140538 3.838754 37 H 4.536607 4.625542 4.294868 5.497351 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351165 1.084190 6.602255 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410466 41 H 3.841755 2.165523 8.915046 3.399936 1.084103 42 H 3.662458 4.779957 7.091259 4.347836 5.340089 43 H 7.571430 8.327544 2.219110 8.913141 9.580148 44 H 5.756534 4.869188 7.952464 6.317576 5.499397 45 H 9.245047 9.539788 2.743336 10.612905 10.879468 46 H 7.347852 6.611938 2.666417 8.602729 7.970692 47 H 11.248744 11.171926 4.654449 12.614968 12.548753 48 H 9.771323 8.822303 4.627364 10.999169 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035110 8.843289 0.000000 24 C 7.812717 2.537657 9.795538 0.000000 25 C 2.088218 7.656714 5.589200 7.940987 0.000000 26 C 8.862139 3.026626 11.096590 1.402549 9.064185 27 C 7.970206 3.773517 9.753595 1.402124 7.743805 28 C 9.899351 4.409307 12.200115 2.423994 9.888166 29 C 9.106614 4.955320 10.987196 2.424555 8.688571 30 C 10.014675 5.216016 12.155831 2.801069 9.721292 31 C 11.241132 6.621022 13.425777 4.229720 10.797846 32 H 4.930326 4.212156 4.836412 5.685531 6.023367 33 H 3.204256 3.815496 6.126466 4.642671 3.869750 34 H 2.645209 4.589949 5.111001 6.037918 4.133856 35 H 6.389545 4.861604 5.729215 4.885455 6.511149 36 H 6.128665 5.779458 4.317201 6.388267 6.558665 37 H 6.990753 4.636522 5.931934 5.352019 7.578437 38 H 3.677784 5.656140 5.121141 5.612099 3.142317 39 H 4.678439 7.270164 3.372959 7.412483 4.269612 40 H 4.999995 8.506776 2.161903 9.977060 6.282070 41 H 5.756057 9.426843 2.144175 9.832055 5.514584 42 H 1.081217 6.932734 5.129927 8.201109 3.147972 43 H 7.601874 1.080651 9.814571 2.947165 8.461403 44 H 3.133818 8.477072 6.176579 8.506071 1.081398 45 H 9.018569 2.730278 11.340669 2.164135 9.447450 46 H 7.359742 4.036574 8.847545 2.145799 7.026585 47 H 10.755750 5.070228 13.190915 3.407444 10.804869 48 H 9.430131 5.897186 11.140171 3.408206 8.785196 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722983 4.950988 6.823961 6.188660 7.029317 34 H 7.064718 6.497781 8.284420 7.805235 8.616539 35 H 6.221855 4.672662 7.160940 5.858515 7.009837 36 H 7.681650 6.353264 8.739101 7.592285 8.704869 37 H 6.510062 5.542104 7.606031 6.792141 7.733720 38 H 6.935834 5.266469 7.790152 6.342414 7.536048 39 H 8.799232 7.013719 9.684900 8.089069 9.373510 40 H 11.144192 10.235118 12.380563 11.565746 12.578985 41 H 11.211402 9.484435 12.144833 10.563665 11.854744 42 H 9.182159 8.519766 10.299917 9.712236 10.545972 43 H 2.919663 4.319347 4.254877 5.319402 5.297117 44 H 9.628445 8.158854 10.340772 8.982197 10.048069 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346550 3.260658 0.000000 34 H 9.978150 2.602798 1.779958 0.000000 35 H 8.251239 3.058822 4.252119 4.736963 0.000000 36 H 9.983283 2.498965 4.712834 4.525490 1.776459 37 H 9.042143 2.476301 4.854054 4.871676 1.774444 38 H 8.703373 4.031755 2.589335 3.459932 3.477963 39 H 10.522050 4.307733 4.524261 4.585400 3.528864 40 H 13.936274 4.492660 6.144198 4.648945 6.446969 41 H 12.999041 5.794674 6.597300 6.122057 5.549824 42 H 11.818793 4.889798 3.589301 2.545015 6.822228 43 H 6.631453 5.145561 4.654398 5.370172 5.918747 44 H 11.027712 6.955231 4.763435 5.186011 7.107039 45 H 4.580329 6.837418 5.915383 7.075646 6.690395 46 H 4.597038 5.568313 4.474359 5.998640 3.809698 47 H 2.673509 8.950711 7.707118 9.120080 8.182324 48 H 2.674384 8.044788 6.687130 8.335616 6.072908 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812849 0.000000 39 H 3.147062 4.691987 2.415592 0.000000 40 H 4.946921 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392520 7.163949 4.507652 5.346112 4.635672 43 H 6.816071 5.598820 6.649550 8.330698 9.346441 44 H 7.242014 8.324911 3.666385 4.653243 7.098191 45 H 7.995451 6.727363 7.455588 9.302917 11.180914 46 H 5.518145 4.924144 4.365737 5.997840 9.479410 47 H 9.726739 8.522578 8.816984 10.741557 13.282999 48 H 7.835582 7.201587 6.436651 8.065928 11.908730 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778466 4.165007 9.283886 0.000000 45 H 11.649228 9.215899 2.257407 10.094291 0.000000 46 H 8.466178 7.973163 4.789497 7.416615 4.295727 47 H 13.195576 11.109034 4.704659 11.264516 2.453955 48 H 10.508267 10.125034 6.341305 8.960081 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474331541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000566 -0.000002511 -0.000001687 2 9 0.000000359 -0.000001861 -0.000000325 3 9 -0.000000264 0.000001111 0.000000301 4 8 -0.000000247 0.000001159 0.000000541 5 7 -0.000000091 -0.000000753 0.000002644 6 7 0.000000040 -0.000000202 -0.000001230 7 7 -0.000000111 0.000000214 0.000003110 8 7 0.000000002 -0.000000990 0.000004502 9 7 -0.000000425 0.000001922 -0.000000559 10 6 -0.000000101 0.000000016 0.000000191 11 6 0.000000075 -0.000000313 -0.000001302 12 6 0.000000169 -0.000001087 0.000001124 13 6 -0.000000136 0.000000296 0.000000254 14 6 -0.000000089 0.000000874 -0.000002229 15 6 0.000000270 -0.000000840 -0.000001397 16 6 0.000000114 -0.000000585 -0.000000239 17 6 -0.000000225 0.000001573 0.000000630 18 6 0.000000194 -0.000000964 -0.000001369 19 6 0.000000130 -0.000000383 -0.000000028 20 6 -0.000000411 0.000001865 0.000000505 21 6 0.000000216 -0.000001513 0.000003204 22 6 0.000000474 -0.000002263 -0.000001600 23 6 -0.000000137 0.000000840 0.000000433 24 6 0.000000132 -0.000000359 -0.000001174 25 6 -0.000000249 0.000000347 0.000004181 26 6 0.000000292 -0.000001053 -0.000001442 27 6 -0.000000184 0.000000961 -0.000000828 28 6 0.000000114 -0.000000491 -0.000001249 29 6 -0.000000299 0.000001563 -0.000000679 30 6 -0.000000176 0.000000818 -0.000000833 31 6 -0.000000042 0.000001519 -0.000000825 32 1 0.000000300 -0.000001085 -0.000001608 33 1 0.000000186 -0.000001167 0.000001170 34 1 0.000000369 -0.000001969 0.000000791 35 1 -0.000000239 0.000001630 -0.000001947 36 1 -0.000000136 0.000001251 -0.000002196 37 1 0.000000023 0.000000560 -0.000003257 38 1 -0.000000286 0.000001270 0.000001458 39 1 -0.000000468 0.000002354 0.000000652 40 1 0.000000244 -0.000001169 -0.000000223 41 1 -0.000000584 0.000002848 0.000000722 42 1 0.000000388 -0.000002363 0.000002871 43 1 0.000000651 -0.000003045 -0.000001800 44 1 -0.000000377 0.000000988 0.000004982 45 1 0.000000462 -0.000002068 -0.000001785 46 1 -0.000000273 0.000001499 -0.000000614 47 1 0.000000258 -0.000001018 -0.000001494 48 1 -0.000000475 0.000002576 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000029 Search for a local minimum. Step number 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= -1.00D-11 DEPred=-4.06D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.45569329D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 -0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13353 0.00000 0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 -0.00000 0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 -0.00000 0.00000 -0.00000 -0.00000 -0.98874 D11 1.09639 0.00000 0.00000 0.00000 0.00000 1.09639 D12 -3.12599 -0.00000 0.00000 -0.00000 -0.00000 -3.12599 D13 2.10486 -0.00000 0.00000 0.00000 0.00000 2.10486 D14 -2.09319 0.00000 0.00000 0.00000 0.00000 -2.09319 D15 -0.03239 -0.00000 0.00000 0.00000 0.00000 -0.03239 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 -0.00000 -0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12302 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91714 0.00000 0.00000 -0.00000 -0.00000 -0.91714 D31 1.24912 -0.00000 0.00000 -0.00000 -0.00000 1.24912 D32 -2.98517 0.00000 0.00000 -0.00000 -0.00000 -2.98517 D33 -2.98773 0.00000 0.00000 -0.00000 -0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 -0.00000 -0.00000 -0.82147 D35 1.22743 0.00000 0.00000 -0.00000 -0.00000 1.22743 D36 1.17938 -0.00000 0.00000 -0.00000 -0.00000 1.17938 D37 -2.93754 -0.00000 0.00000 -0.00000 -0.00000 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00000 -0.00000 -0.88864 D39 1.16920 0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 0.00000 0.00000 0.00000 0.00000 -0.91525 D41 -3.01619 0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 0.00000 0.00000 -0.98097 D53 2.16580 -0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 0.00000 0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 0.00000 0.00000 1.02341 D60 -3.11751 0.00000 0.00000 0.00000 0.00000 -3.11751 D61 1.06367 0.00000 0.00000 0.00000 0.00000 1.06367 D62 -1.02609 0.00000 0.00000 0.00000 0.00000 -1.02609 D63 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 D64 -1.24223 0.00000 0.00000 0.00000 0.00000 -1.24223 D65 -2.17898 0.00000 0.00000 0.00000 0.00000 -2.17898 D66 0.93558 0.00000 0.00000 0.00000 0.00000 0.93558 D67 -0.11184 0.00000 0.00000 0.00000 0.00000 -0.11184 D68 3.00271 -0.00000 0.00000 0.00000 0.00000 3.00271 D69 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 -0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04982 0.00000 0.00000 0.00002 0.00002 -3.04981 D90 0.09232 0.00000 0.00000 0.00002 0.00002 0.09233 D91 0.09600 0.00000 0.00000 0.00002 0.00002 0.09602 D92 -3.04504 0.00000 0.00000 0.00002 0.00002 -3.04503 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13029 0.00000 0.00000 0.00000 0.00000 -3.13029 D105 3.13768 0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 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=-1.050458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706914 2.571205 2 9 0 -3.564564 -1.105306 1.741174 3 9 0 -7.000139 -1.093522 -1.430074 4 8 0 -0.861770 0.275478 -1.258437 5 7 0 -2.122298 2.034147 0.721354 6 7 0 1.547172 -1.025371 0.236490 7 7 0 -1.818824 2.733221 -0.392190 8 7 0 -3.501147 3.733176 0.724243 9 7 0 8.640335 0.951430 -1.672323 10 6 0 -1.551566 -0.214004 -0.138222 11 6 0 -0.886397 -1.566807 0.263282 12 6 0 -1.423454 0.801867 1.019784 13 6 0 -3.028293 -0.454901 -0.473744 14 6 0 -0.802942 -2.518194 -0.931493 15 6 0 0.476646 -1.387764 0.874400 16 6 0 -3.962204 -0.885171 0.468911 17 6 0 -3.505775 -0.253420 -1.770220 18 6 0 2.647599 -0.971235 1.061109 19 6 0 -5.297948 -1.106799 0.179776 20 6 0 -4.837869 -0.462834 -2.111783 21 6 0 -3.127347 2.640809 1.370085 22 6 0 2.399824 -1.308860 2.368514 23 6 0 -5.713308 -0.886415 -1.124679 24 6 0 3.942191 -0.567592 0.494661 25 6 0 -2.675504 3.740229 -0.346821 26 6 0 5.121652 -0.596170 1.253081 27 6 0 4.007539 -0.140595 -0.839263 28 6 0 6.330161 -0.206283 0.701552 29 6 0 5.211338 0.250935 -1.402112 30 6 0 6.381967 0.221147 -0.632891 31 6 0 7.627020 0.623705 -1.206333 32 1 0 -1.531042 -2.011383 1.027990 33 1 0 -0.364664 1.030350 1.166960 34 1 0 -1.837361 0.404583 1.946592 35 1 0 -0.144505 -2.104970 -1.696923 36 1 0 -1.792996 -2.678375 -1.366029 37 1 0 -0.405641 -3.485391 -0.612996 38 1 0 -1.054405 1.230719 -1.320764 39 1 0 -2.797411 0.069843 -2.524667 40 1 0 -5.986399 -1.439279 0.947418 41 1 0 -5.196565 -0.303461 -3.122335 42 1 0 -3.541974 2.262176 2.294072 43 1 0 3.082640 -1.341132 3.205489 44 1 0 -2.695524 4.502738 -1.113374 45 1 0 5.102674 -0.932051 2.284614 46 1 0 3.095824 -0.119879 -1.425670 47 1 0 7.237122 -0.232997 1.296004 48 1 0 5.251775 0.581337 -2.434643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602961 4.267239 6.291518 0.000000 5 N 5.065159 3.602267 6.180962 2.932817 0.000000 6 N 2.560107 5.329194 8.708536 3.119296 4.802161 7 N 5.923248 4.725796 6.524354 2.776119 1.349364 8 N 7.145679 4.944602 6.338852 4.780482 2.188135 9 N 9.346871 12.839069 15.775454 9.535104 11.078638 10 C 3.854552 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662773 2.956699 6.379163 2.404759 1.447742 13 C 5.009920 2.369911 4.134969 2.417234 2.905932 14 C 3.915655 4.094625 6.378364 2.813353 5.019603 15 C 1.747746 4.142760 7.829400 3.017734 4.299698 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249386 3.613731 3.609994 2.744525 3.654437 18 C 2.535796 6.250714 9.964928 4.387511 5.647979 19 C 6.529320 2.332935 2.342915 4.864033 4.499288 20 C 7.394562 4.108449 2.353276 4.133119 4.651441 21 C 5.946709 3.789755 6.065034 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128634 5.859899 23 C 7.488705 3.588611 1.338691 4.990522 4.983259 24 C 3.976586 7.628519 11.122760 5.182871 6.602913 25 C 7.064441 5.350642 6.575793 4.015616 2.087523 26 C 4.701109 8.714803 12.425156 6.547429 7.725031 27 C 4.970869 8.057671 11.064633 4.904996 6.688791 28 C 6.075239 9.989727 13.528782 7.469774 8.744369 29 C 6.288260 9.419984 12.285297 6.074857 7.840356 30 C 6.762081 10.311602 13.470138 7.270899 8.800197 31 C 8.186765 11.701660 14.729315 8.496089 10.037656 32 H 2.769123 2.337695 6.065935 3.302333 4.099990 33 H 3.271458 3.889744 7.435385 2.588338 2.072547 34 H 3.395942 2.303300 6.348265 3.352709 2.058610 35 H 4.378567 4.951428 6.934980 2.524533 5.185751 36 H 4.785602 3.907392 5.443363 3.099033 5.164636 37 H 3.825298 4.602794 7.062298 3.843017 5.932344 38 H 5.198617 4.597105 6.384810 0.976462 2.440520 39 H 6.457120 4.490757 4.496051 2.322139 3.853689 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753918 5.448805 42 H 5.850980 3.412644 6.090063 4.873477 2.130943 43 H 2.446807 6.810664 11.100099 6.172392 6.682426 44 H 7.999591 6.352467 7.067399 4.610144 3.128699 45 H 4.432395 8.685986 12.661084 7.041727 7.965069 46 H 4.899610 7.440480 10.142804 3.980807 6.039730 47 H 6.775534 10.845991 14.521419 8.507395 9.647223 48 H 7.111893 9.900003 12.406600 6.233173 8.151560 6 7 8 9 10 6 N 0.000000 7 N 5.084504 0.000000 8 N 6.954653 2.253119 0.000000 9 N 7.606857 10.686792 12.684527 0.000000 10 C 3.225042 2.970196 4.486084 10.372393 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574488 2.424895 3.605097 10.418716 1.545763 13 C 4.665270 3.410805 4.381639 11.814027 1.533405 14 C 3.019228 5.375893 7.007240 10.087745 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648323 12.914409 2.574927 17 C 5.491362 3.696592 4.702693 12.206114 2.546351 18 C 1.376179 5.981974 7.749325 6.861572 4.432243 19 C 6.845839 5.213176 5.191367 14.210640 3.864400 20 C 6.826388 4.720847 5.237974 13.559323 3.841439 21 C 6.047895 2.196904 1.322916 12.271454 3.592775 22 C 2.313636 6.461958 7.933928 7.770537 4.805821 23 C 7.388278 5.367058 5.445438 14.481182 4.329588 24 C 2.452006 6.698594 8.599570 5.392198 5.541383 25 C 6.393918 1.322884 1.352374 11.729559 4.116152 26 C 3.740933 7.871593 9.663104 4.830547 6.827416 27 C 2.827274 6.511927 8.592498 4.832112 5.603614 28 C 4.874851 8.731719 10.591246 3.508915 7.926342 29 C 4.211899 7.523621 9.620541 3.510231 6.895684 30 C 5.068025 8.580293 10.576016 2.591131 7.960841 31 C 6.462643 9.712717 11.714609 1.162478 9.278419 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957512 2.728608 4.163989 9.442338 2.158854 34 H 4.052688 3.300425 3.916868 11.098545 2.193348 35 H 2.786645 5.283348 7.156329 9.301376 2.825795 36 H 4.056749 5.498582 6.956652 11.050959 2.763861 37 H 3.253737 6.380986 7.967314 10.131004 3.498647 38 H 3.779310 1.924604 4.053504 9.705132 1.932045 39 H 5.262972 3.549461 4.946784 11.503291 2.706995 40 H 7.578352 6.047561 5.742872 15.050577 4.727331 41 H 7.568411 5.299459 5.827954 13.969148 4.711577 42 H 6.398517 3.226009 2.151714 12.878626 4.001155 43 H 3.357428 7.319017 8.674759 7.741890 5.824661 44 H 7.098069 2.102355 2.148974 11.892262 4.950476 45 H 4.104280 8.276873 9.910845 5.632042 7.117908 46 H 2.445611 5.775988 7.936511 5.652445 4.823341 47 H 5.841743 9.677738 11.461583 3.490392 8.904965 48 H 4.841544 7.667829 9.824780 3.492912 7.224373 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485578 17 C 3.566686 3.637831 1.396221 3.624633 4.913290 18 C 3.671561 4.440616 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823004 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604571 6.108635 5.428063 22 C 3.911239 4.570743 6.186447 4.755024 2.436641 23 C 5.068376 5.084473 2.796288 5.178003 6.524047 24 C 4.936318 5.562492 7.038335 5.324947 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165914 6.696816 8.332075 6.600557 4.727166 27 C 5.215390 5.817213 7.052327 5.366769 4.118164 28 C 7.356753 7.825355 9.435242 7.674173 5.974062 29 C 6.577241 7.084460 8.321754 6.637856 5.503194 30 C 7.538503 7.999572 9.435855 7.695198 6.303438 31 C 8.912710 9.321932 10.734793 9.000630 7.713839 32 H 1.094529 2.815319 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761203 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407961 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710978 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912439 6.384239 5.611313 43 H 4.945783 5.447443 7.187883 5.796365 3.496764 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352768 6.869979 8.599350 6.909087 4.857624 46 H 4.561167 5.220511 6.206707 4.603966 3.709170 47 H 8.296815 8.726558 10.419213 8.650231 6.871337 48 H 7.040631 7.519334 8.571957 6.966072 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811438 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733850 4.287339 6.818528 4.491425 4.968086 22 C 6.653074 7.288289 1.372841 8.005442 8.554123 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910814 7.791058 1.469612 9.261213 9.159366 25 C 4.869840 4.320260 7.246764 5.536081 5.045458 26 C 9.122219 9.148241 2.509674 10.487172 10.513427 27 C 8.110642 7.571611 2.480084 9.410849 8.942281 28 C 10.317353 10.141869 3.778319 11.674592 11.519790 29 C 9.431083 8.739447 3.759510 10.714052 10.099489 30 C 10.461346 9.964244 4.270470 11.783220 11.337533 31 C 11.806492 11.181522 5.699102 13.113762 12.544874 32 H 2.737054 3.849672 4.306280 3.965768 4.815732 33 H 4.135068 4.487947 3.618186 5.466190 5.743633 34 H 2.891706 4.126895 4.774078 4.169122 5.121120 35 H 4.555608 3.838195 4.085088 5.574613 4.989627 36 H 3.359769 2.996229 5.340807 4.140538 3.838753 37 H 4.536607 4.625541 4.294867 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662458 4.779958 7.091259 4.347836 5.340091 43 H 7.571432 8.327545 2.219110 8.913142 9.580149 44 H 5.756533 4.869188 7.952466 6.317574 5.499397 45 H 9.245051 9.539790 2.743336 10.612907 10.879469 46 H 7.347848 6.611933 2.666417 8.602725 7.970688 47 H 11.248747 11.171928 4.654449 12.614970 12.548755 48 H 9.771319 8.822299 4.627364 10.999166 10.148668 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035111 8.843289 0.000000 24 C 7.812718 2.537657 9.795538 0.000000 25 C 2.088218 7.656716 5.589199 7.940989 0.000000 26 C 8.862150 3.026626 11.096591 1.402549 9.064198 27 C 7.970196 3.773517 9.753592 1.402124 7.743795 28 C 9.899360 4.409307 12.200116 2.423994 9.888177 29 C 9.106605 4.955320 10.987194 2.424555 8.688561 30 C 10.014675 5.216015 12.155830 2.801069 9.721294 31 C 11.241132 6.621021 13.425777 4.229721 10.797847 32 H 4.930325 4.212156 4.836412 5.685531 6.023366 33 H 3.204256 3.815498 6.126466 4.642671 3.869750 34 H 2.645209 4.589950 5.111002 6.037918 4.133856 35 H 6.389545 4.861603 5.729215 4.885454 6.511150 36 H 6.128664 5.779457 4.317200 6.388267 6.558665 37 H 6.990752 4.636521 5.931932 5.352019 7.578438 38 H 3.677785 5.656141 5.121140 5.612100 3.142319 39 H 4.678441 7.270164 3.372959 7.412482 4.269614 40 H 4.999994 8.506777 2.161903 9.977060 6.282069 41 H 5.756060 9.426843 2.144175 9.832054 5.514586 42 H 1.081217 6.932734 5.129929 8.201109 3.147972 43 H 7.601875 1.080651 9.814572 2.947165 8.461404 44 H 3.133818 8.477074 6.176578 8.506073 1.081399 45 H 9.018588 2.730278 11.340671 2.164135 9.447471 46 H 7.359722 4.036573 8.847541 2.145799 7.026563 47 H 10.755765 5.070228 13.190917 3.407444 10.804886 48 H 9.430115 5.897185 11.140168 3.408207 8.785178 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805280 6.136967 8.072389 7.515529 8.387993 33 H 5.722992 4.950979 6.823968 6.188652 7.029316 34 H 7.064724 6.497774 8.284425 7.805229 8.616538 35 H 6.221849 4.672667 7.160935 5.858520 7.009837 36 H 7.681645 6.353268 8.739097 7.592290 8.704869 37 H 6.510055 5.542113 7.606025 6.792149 7.733721 38 H 6.935840 5.266462 7.790158 6.342408 7.536049 39 H 8.799233 7.013715 9.684900 8.089066 9.373509 40 H 11.144194 10.235116 12.380565 11.565744 12.578985 41 H 11.211402 9.484433 12.144833 10.563663 11.854743 42 H 9.182169 8.519756 10.299926 9.712227 10.545972 43 H 2.919664 4.319346 4.254877 5.319400 5.297116 44 H 9.628458 8.158843 10.340785 8.982186 10.048070 45 H 1.085005 3.403576 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346550 3.260658 0.000000 34 H 9.978150 2.602797 1.779958 0.000000 35 H 8.251240 3.058822 4.252119 4.736963 0.000000 36 H 9.983284 2.498965 4.712834 4.525490 1.776459 37 H 9.042144 2.476301 4.854054 4.871675 1.774444 38 H 8.703374 4.031756 2.589336 3.459933 3.477964 39 H 10.522050 4.307733 4.524261 4.585401 3.528863 40 H 13.936274 4.492660 6.144198 4.648945 6.446969 41 H 12.999040 5.794674 6.597300 6.122058 5.549823 42 H 11.818793 4.889797 3.589301 2.545015 6.822228 43 H 6.631452 5.145561 4.654399 5.370173 5.918746 44 H 11.027713 6.955230 4.763435 5.186011 7.107040 45 H 4.580329 6.837415 5.915399 7.075658 6.690385 46 H 4.597039 5.568315 4.474341 5.998627 3.809711 47 H 2.673509 8.950710 7.707130 9.120089 8.182317 48 H 2.674384 8.044790 6.687117 8.335606 6.072917 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978515 4.812850 0.000000 39 H 3.147061 4.691986 2.415592 0.000000 40 H 4.946921 6.145431 6.049636 4.949997 0.000000 41 H 4.506563 6.274903 4.770415 2.500501 4.298466 42 H 6.392520 7.163948 4.507653 5.346114 4.635672 43 H 6.816071 5.598820 6.649551 8.330698 9.346442 44 H 7.242015 8.324911 3.666386 4.653245 7.098189 45 H 7.995443 6.727349 7.455598 9.302919 11.180917 46 H 5.518154 4.924162 4.365722 5.997834 9.479406 47 H 9.726733 8.522569 8.816993 10.741559 13.283002 48 H 7.835590 7.201600 6.436640 8.065924 11.908728 41 42 43 44 45 41 H 0.000000 42 H 6.217526 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778467 4.165007 9.283888 0.000000 45 H 11.649229 9.215916 2.257409 10.094312 0.000000 46 H 8.466174 7.973145 4.789495 7.416592 4.295727 47 H 13.195578 11.109048 4.704660 11.264535 2.453956 48 H 10.508264 10.125018 6.341303 8.960062 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758292 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5474183288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000568 -0.000002523 -0.000001732 2 9 0.000000360 -0.000001864 -0.000000330 3 9 -0.000000299 0.000001110 0.000000289 4 8 -0.000000249 0.000001209 0.000000514 5 7 -0.000000015 -0.000000790 0.000002628 6 7 0.000000047 -0.000000213 -0.000001172 7 7 -0.000000204 0.000000201 0.000003102 8 7 -0.000000002 -0.000000947 0.000004377 9 7 -0.000000393 0.000001928 -0.000000580 10 6 -0.000000097 0.000000025 0.000000202 11 6 0.000000098 -0.000000278 -0.000001299 12 6 0.000000159 -0.000001065 0.000001096 13 6 -0.000000117 0.000000307 0.000000250 14 6 -0.000000087 0.000000879 -0.000002206 15 6 0.000000230 -0.000000853 -0.000001403 16 6 0.000000188 -0.000000592 -0.000000131 17 6 -0.000000238 0.000001587 0.000000575 18 6 0.000000282 -0.000000949 -0.000001331 19 6 0.000000062 -0.000000398 -0.000000026 20 6 -0.000000382 0.000001878 0.000000469 21 6 0.000000261 -0.000001522 0.000003164 22 6 0.000000463 -0.000002251 -0.000001659 23 6 -0.000000122 0.000000845 0.000000406 24 6 0.000000106 -0.000000370 -0.000001217 25 6 -0.000000219 0.000000403 0.000004238 26 6 0.000000274 -0.000001028 -0.000001485 27 6 -0.000000142 0.000000945 -0.000000776 28 6 0.000000114 -0.000000454 -0.000001332 29 6 -0.000000251 0.000001542 -0.000000635 30 6 -0.000000161 0.000000820 -0.000000854 31 6 -0.000000174 0.000001490 -0.000000755 32 1 0.000000282 -0.000001099 -0.000001603 33 1 0.000000178 -0.000001175 0.000001156 34 1 0.000000363 -0.000001994 0.000000828 35 1 -0.000000234 0.000001634 -0.000001954 36 1 -0.000000155 0.000001242 -0.000002210 37 1 0.000000029 0.000000558 -0.000003264 38 1 -0.000000282 0.000001212 0.000001507 39 1 -0.000000490 0.000002354 0.000000653 40 1 0.000000241 -0.000001174 -0.000000208 41 1 -0.000000572 0.000002848 0.000000750 42 1 0.000000345 -0.000002396 0.000002958 43 1 0.000000653 -0.000003037 -0.000001802 44 1 -0.000000383 0.000000977 0.000004996 45 1 0.000000455 -0.000002049 -0.000001755 46 1 -0.000000266 0.000001478 -0.000000621 47 1 0.000000242 -0.000000995 -0.000001492 48 1 -0.000000469 0.000002547 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 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= 1.36D-12 DEPred=-1.05D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.67690374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 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2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00264 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 -0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 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0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.702750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706901 2.571200 2 9 0 -3.564566 -1.105331 1.741164 3 9 0 -7.000135 -1.093516 -1.430091 4 8 0 -0.861771 0.275501 -1.258424 5 7 0 -2.122312 2.034143 0.721380 6 7 0 1.547177 -1.025370 0.236483 7 7 0 -1.818835 2.733232 -0.392154 8 7 0 -3.501177 3.733160 0.724275 9 7 0 8.640350 0.951383 -1.672340 10 6 0 -1.551567 -0.213997 -0.138216 11 6 0 -0.886393 -1.566801 0.263273 12 6 0 -1.423463 0.801864 1.019800 13 6 0 -3.028293 -0.454895 -0.473744 14 6 0 -0.802935 -2.518175 -0.931513 15 6 0 0.476650 -1.387759 0.874392 16 6 0 -3.962204 -0.885181 0.468903 17 6 0 -3.505772 -0.253398 -1.770218 18 6 0 2.647602 -0.971228 1.061105 19 6 0 -5.297947 -1.106809 0.179763 20 6 0 -4.837866 -0.462812 -2.111786 21 6 0 -3.127373 2.640788 1.370107 22 6 0 2.399823 -1.308847 2.368511 23 6 0 -5.713305 -0.886409 -1.124690 24 6 0 3.942196 -0.567593 0.494657 25 6 0 -2.675522 3.740233 -0.346782 26 6 0 5.121642 -0.596089 1.253103 27 6 0 4.007562 -0.140686 -0.839296 28 6 0 6.330154 -0.206214 0.701570 29 6 0 5.211364 0.250831 -1.402147 30 6 0 6.381978 0.221123 -0.632902 31 6 0 7.627034 0.623668 -1.206346 32 1 0 -1.531036 -2.011389 1.027976 33 1 0 -0.364674 1.030351 1.166979 34 1 0 -1.837369 0.404569 1.946604 35 1 0 -0.144505 -2.104936 -1.696941 36 1 0 -1.792990 -2.678360 -1.366047 37 1 0 -0.405624 -3.485372 -0.613029 38 1 0 -1.054406 1.230743 -1.320739 39 1 0 -2.797409 0.069878 -2.524660 40 1 0 -5.986398 -1.439301 0.947400 41 1 0 -5.196560 -0.303427 -3.122337 42 1 0 -3.542006 2.262141 2.294086 43 1 0 3.082637 -1.341121 3.205487 44 1 0 -2.695542 4.502751 -1.113325 45 1 0 5.102651 -0.931891 2.284661 46 1 0 3.095859 -0.120032 -1.425722 47 1 0 7.237103 -0.232864 1.296044 48 1 0 5.251814 0.581162 -2.434701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602950 4.267239 6.291517 0.000000 5 N 5.065143 3.602270 6.180958 2.932815 0.000000 6 N 2.560106 5.329200 8.708539 3.119301 4.802176 7 N 5.923230 4.725800 6.524353 2.776119 1.349364 8 N 7.145664 4.944600 6.338833 4.780477 2.188135 9 N 9.346873 12.839084 15.775458 9.535117 11.078680 10 C 3.854542 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093498 6.361550 2.389612 3.834600 12 C 3.662758 2.956701 6.379162 2.404757 1.447742 13 C 5.009915 2.369911 4.134969 2.417233 2.905930 14 C 3.915663 4.094623 6.378363 2.813353 5.019602 15 C 1.747746 4.142763 7.829402 3.017732 4.299700 16 C 5.223070 1.351011 3.588678 3.734102 3.459970 17 C 6.249382 3.613731 3.609994 2.744524 3.654431 18 C 2.535797 6.250720 9.964931 4.387511 5.647986 19 C 6.529319 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353276 4.133118 4.651435 21 C 5.946695 3.789753 6.065017 4.199608 1.341273 22 C 1.711199 6.000743 10.140757 5.128627 5.859891 23 C 7.488703 3.588610 1.338692 4.990521 4.983255 24 C 3.976587 7.628527 11.122764 5.182876 6.602931 25 C 7.064424 5.350645 6.575787 4.015614 2.087524 26 C 4.701110 8.714801 12.425154 6.547417 7.725006 27 C 4.970871 8.057694 11.064643 4.905026 6.688867 28 C 6.075240 9.989727 13.528780 7.469767 8.744357 29 C 6.288262 9.420007 12.285307 6.074886 7.840432 30 C 6.762083 10.311615 13.470142 7.270910 8.800231 31 C 8.186767 11.701674 14.729320 8.496102 10.037695 32 H 2.769124 2.337697 6.065941 3.302334 4.099993 33 H 3.271441 3.889747 7.435384 2.588336 2.072547 34 H 3.395927 2.303305 6.348266 3.352708 2.058610 35 H 4.378578 4.951424 6.934972 2.524529 5.185747 36 H 4.785607 3.907386 5.443362 3.099039 5.164638 37 H 3.825312 4.602797 7.062304 3.843015 5.932344 38 H 5.198600 4.597107 6.384812 0.976462 2.440517 39 H 6.457115 4.490757 4.496051 2.322139 3.853682 40 H 6.932520 2.570383 2.607622 5.836780 5.200679 41 H 8.350051 5.192312 2.596309 4.753917 5.448797 42 H 5.850970 3.412638 6.090041 4.873472 2.130943 43 H 2.446806 6.810665 11.100099 6.172384 6.682417 44 H 7.999573 6.352471 7.067395 4.610142 3.128700 45 H 4.432396 8.685973 12.661080 7.041703 7.965005 46 H 4.899612 7.440514 10.142820 3.980863 6.039853 47 H 6.775534 10.845985 14.521415 8.507379 9.647187 48 H 7.111894 9.900034 12.406613 6.233216 8.151671 6 7 8 9 10 6 N 0.000000 7 N 5.084517 0.000000 8 N 6.954669 2.253118 0.000000 9 N 7.606856 10.686834 12.684586 0.000000 10 C 3.225049 2.970198 4.486080 10.372407 0.000000 11 C 2.493217 4.448519 5.927833 10.042245 1.560042 12 C 3.574502 2.424895 3.605097 10.418747 1.545763 13 C 4.665274 3.410806 4.381629 11.814037 1.533404 14 C 3.019223 5.375894 7.007234 10.087730 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516062 4.292826 4.648315 12.914420 2.574927 17 C 5.491365 3.696590 4.702676 12.206120 2.546351 18 C 1.376179 5.981977 7.749336 6.861573 4.432245 19 C 6.845843 5.213178 5.191356 14.210650 3.864400 20 C 6.826391 4.720845 5.237954 13.559328 3.841438 21 C 6.047911 2.196903 1.322916 12.271507 3.592770 22 C 2.313635 6.461946 7.933923 7.770540 4.805816 23 C 7.388281 5.367058 5.445420 14.481188 4.329588 24 C 2.452006 6.698609 8.599593 5.392199 5.541390 25 C 6.393931 1.322884 1.352374 11.729611 4.116152 26 C 3.740936 7.871561 9.663077 4.830548 6.827407 27 C 2.827271 6.512008 8.592589 4.832112 5.603642 28 C 4.874853 8.731701 10.591234 3.508915 7.926338 29 C 4.211896 7.523703 9.620637 3.510231 6.895711 30 C 5.068025 8.580325 10.576061 2.591131 7.960853 31 C 6.462643 9.712755 11.714662 1.162478 9.278433 32 H 3.327775 4.960951 6.080587 10.932832 2.142673 33 H 2.957530 2.728605 4.163990 9.442374 2.158854 34 H 4.052702 3.300425 3.916869 11.098575 2.193349 35 H 2.786644 5.283344 7.156319 9.301364 2.825792 36 H 4.056746 5.498587 6.956647 11.050947 2.763863 37 H 3.253723 6.380986 7.967310 10.130971 3.498647 38 H 3.779315 1.924602 4.053499 9.705152 1.932046 39 H 5.262975 3.549457 4.946767 11.503296 2.706995 40 H 7.578356 6.047563 5.742862 15.050587 4.727330 41 H 7.568412 5.299455 5.827931 13.969149 4.711576 42 H 6.398534 3.226009 2.151714 12.878681 4.001150 43 H 3.357428 7.319003 8.674754 7.741896 5.824656 44 H 7.098082 2.102356 2.148974 11.892316 4.950477 45 H 4.104287 8.276801 9.910770 5.632042 7.117888 46 H 2.445604 5.776123 7.936652 5.652445 4.823388 47 H 5.841746 9.677694 11.461541 3.490393 8.904953 48 H 4.841540 7.667952 9.824921 3.492912 7.224412 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822147 4.485579 17 C 3.566688 3.637828 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902385 4.274316 2.218422 19 C 4.436257 4.400037 2.450182 4.840663 5.823007 20 C 4.740657 4.802540 2.440860 4.679554 6.165781 21 C 4.893964 2.531337 3.604561 6.108630 5.428066 22 C 3.911239 4.570737 6.186444 4.755028 2.436640 23 C 5.068377 5.084471 2.796288 5.178002 6.524049 24 C 4.936318 5.562507 7.038339 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558671 6.141967 26 C 6.165917 6.696798 8.332069 6.600574 4.727168 27 C 5.215387 5.817273 7.052347 5.366734 4.118162 28 C 7.356756 7.825347 9.435239 7.674183 5.974063 29 C 6.577238 7.084518 8.321774 6.637822 5.503193 30 C 7.538502 7.999599 9.435863 7.695186 6.303438 31 C 8.912709 9.321962 10.734803 9.000616 7.713839 32 H 1.094529 2.815321 2.630517 2.150944 2.107914 33 H 2.798942 1.093116 3.463061 4.145814 2.576953 34 H 2.761206 1.090013 2.831089 4.230371 3.117172 35 H 2.163891 4.179223 3.540491 1.090952 2.740790 36 H 2.170751 4.235655 2.695547 1.093017 3.440418 37 H 2.163321 4.699204 4.010185 1.093050 2.718604 38 H 3.219250 2.407957 2.730385 3.777448 3.744233 39 H 3.755432 3.871269 2.129542 3.635115 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463665 41 H 5.624590 5.710975 3.426277 5.385978 7.023883 42 H 5.083039 2.871314 3.912426 6.384232 5.611318 43 H 4.945782 5.447435 7.187879 5.796369 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352777 6.869930 8.599336 6.909126 4.857630 46 H 4.561160 5.220607 6.206741 4.603904 3.709166 47 H 8.296818 8.726532 10.419203 8.650252 6.871339 48 H 7.040625 7.519415 8.571985 6.966021 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636840 6.811438 0.000000 19 C 1.384533 2.782557 7.995430 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733841 4.287324 6.818540 4.491414 4.968068 22 C 6.653074 7.288286 1.372840 8.005442 8.554121 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910819 7.791060 1.469612 9.261218 9.159368 25 C 4.869840 4.320252 7.246770 5.536080 5.045449 26 C 9.122215 9.148234 2.509675 10.487170 10.513422 27 C 8.110661 7.571626 2.480084 9.410864 8.942292 28 C 10.317352 10.141865 3.778320 11.674592 11.519787 29 C 9.431103 8.739462 3.759510 10.714068 10.099500 30 C 10.461356 9.964249 4.270471 11.783228 11.337537 31 C 11.806503 11.181529 5.699103 13.113771 12.544879 32 H 2.737058 3.849677 4.306280 3.965773 4.815737 33 H 4.135069 4.487944 3.618195 5.466190 5.743630 34 H 2.891708 4.126895 4.774086 4.169124 5.121119 35 H 4.555602 3.838187 4.085092 5.574607 4.989619 36 H 3.359765 2.996234 5.340807 4.140534 3.838756 37 H 4.536610 4.625544 4.294861 5.497354 5.570180 38 H 4.016868 2.900673 4.922065 5.071813 4.220006 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647426 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662444 4.779940 7.091274 4.347818 5.340069 43 H 7.571430 8.327540 2.219110 8.913142 9.580146 44 H 5.756534 4.869183 7.952471 6.317575 5.499390 45 H 9.245039 9.539778 2.743338 10.612900 10.879461 46 H 7.347878 6.611959 2.666417 8.602749 7.970707 47 H 11.248740 11.171918 4.654449 12.614965 12.548747 48 H 9.771346 8.822321 4.627364 10.999188 10.148684 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035095 8.843288 0.000000 24 C 7.812741 2.537657 9.795541 0.000000 25 C 2.088218 7.656707 5.589194 7.941006 0.000000 26 C 8.862128 3.026625 11.096588 1.402549 9.064165 27 C 7.970279 3.773520 9.753605 1.402124 7.743883 28 C 9.899353 4.409308 12.200114 2.423995 9.888160 29 C 9.106691 4.955323 10.987206 2.424555 8.688654 30 C 10.014718 5.216018 12.155836 2.801070 9.721333 31 C 11.241181 6.621024 13.425783 4.229722 10.797893 32 H 4.930325 4.212155 4.836417 5.685530 6.023369 33 H 3.204259 3.815490 6.126465 4.642690 3.869749 34 H 2.645209 4.589945 5.111003 6.037932 4.133857 35 H 6.389537 4.861612 5.729207 4.885454 6.511143 36 H 6.128658 5.779461 4.317199 6.388264 6.558666 37 H 6.990750 4.636526 5.931937 5.352004 7.578436 38 H 3.677781 5.656128 5.121143 5.612104 3.142316 39 H 4.678426 7.270160 3.372959 7.412484 4.269604 40 H 4.999984 8.506778 2.161903 9.977065 6.282068 41 H 5.756040 9.426841 2.144175 9.832055 5.514574 42 H 1.081217 6.932736 5.129907 8.201135 3.147973 43 H 7.601871 1.080651 9.814570 2.947167 8.461394 44 H 3.133819 8.477063 6.176574 8.506090 1.081399 45 H 9.018522 2.730276 11.340664 2.164136 9.447392 46 H 7.359851 4.036577 8.847560 2.145799 7.026706 47 H 10.755730 5.070227 13.190911 3.407444 10.804838 48 H 9.430239 5.897189 11.140185 3.408207 8.785318 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805283 6.136962 8.072391 7.515524 8.387992 33 H 5.722970 4.951051 6.823959 6.188720 7.029347 34 H 7.064708 6.497827 8.284419 7.805281 8.616563 35 H 6.221872 4.672633 7.160951 5.858488 7.009830 36 H 7.681662 6.353240 8.739108 7.592262 8.704860 37 H 6.510075 5.542051 7.606034 6.792089 7.733695 38 H 6.935816 5.266510 7.790142 6.342455 7.536064 39 H 8.799226 7.013730 9.684895 8.089081 9.373514 40 H 11.144192 10.235131 12.380565 11.565759 12.578993 41 H 11.211397 9.484441 12.144829 10.563671 11.854745 42 H 9.182152 8.519838 10.299924 9.712312 10.546016 43 H 2.919661 4.319352 4.254877 5.319407 5.297121 44 H 9.628422 8.158934 10.340764 8.982283 10.048110 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346584 3.260660 0.000000 34 H 9.978178 2.602801 1.779958 0.000000 35 H 8.251230 3.058822 4.252122 4.736964 0.000000 36 H 9.983273 2.498963 4.712838 4.525492 1.776459 37 H 9.042114 2.476303 4.854056 4.871679 1.774444 38 H 8.703392 4.031756 2.589330 3.459931 3.477960 39 H 10.522055 4.307737 4.524258 4.585400 3.528857 40 H 13.936283 4.492664 6.144199 4.648947 6.446962 41 H 12.999042 5.794679 6.597297 6.122058 5.549815 42 H 11.818844 4.889796 3.589306 2.545016 6.822220 43 H 6.631457 5.145560 4.654390 5.370166 5.918756 44 H 11.027761 6.955233 4.763433 5.186012 7.107034 45 H 4.580329 6.837425 5.915340 7.075612 6.690429 46 H 4.597038 5.568305 4.474457 5.998711 3.809641 47 H 2.673509 8.950713 7.707099 9.120066 8.182344 48 H 2.674384 8.044781 6.687212 8.335679 6.072864 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978522 4.812848 0.000000 39 H 3.147070 4.691990 2.415593 0.000000 40 H 4.946915 6.145435 6.049638 4.949997 0.000000 41 H 4.506568 6.274908 4.770416 2.500500 4.298466 42 H 6.392510 7.163946 4.507648 5.346098 4.635655 43 H 6.816074 5.598825 6.649536 8.330693 9.346443 44 H 7.242018 8.324910 3.666386 4.653236 7.098190 45 H 7.995479 6.727404 7.455552 9.302906 11.180910 46 H 5.518102 4.924060 4.365812 5.997861 9.479429 47 H 9.726754 8.522596 8.816962 10.741548 13.282997 48 H 7.835545 7.201513 6.436714 8.065947 11.908748 41 42 43 44 45 41 H 0.000000 42 H 6.217502 0.000000 43 H 10.472024 7.596055 0.000000 44 H 5.778457 4.165007 9.283875 0.000000 45 H 11.649221 9.215857 2.257398 10.094229 0.000000 46 H 8.466189 7.973266 4.789503 7.416740 4.295727 47 H 13.195569 11.109020 4.704657 11.264482 2.453953 48 H 10.508276 10.125137 6.341311 8.960210 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758298 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470986695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2052 78. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000002481 -0.000001778 2 9 0.000000432 -0.000001844 -0.000000382 3 9 -0.000000056 0.000001129 0.000000397 4 8 -0.000000107 0.000001111 0.000000436 5 7 -0.000000042 -0.000000918 0.000002213 6 7 0.000000236 -0.000000101 -0.000001390 7 7 0.000000298 0.000000410 0.000003069 8 7 0.000000017 -0.000000652 0.000004628 9 7 -0.000000170 0.000002031 -0.000000648 10 6 0.000000099 0.000000159 0.000000044 11 6 0.000000037 -0.000000402 -0.000001153 12 6 0.000000156 -0.000001004 0.000001280 13 6 -0.000000086 0.000000340 0.000000139 14 6 -0.000000045 0.000000746 -0.000002332 15 6 0.000000105 -0.000000893 -0.000001174 16 6 -0.000000096 -0.000000717 0.000000053 17 6 -0.000000388 0.000001552 0.000000436 18 6 0.000000034 -0.000001008 -0.000001409 19 6 0.000000382 -0.000000390 0.000000255 20 6 -0.000000366 0.000001861 0.000000611 21 6 0.000000060 -0.000001316 0.000003328 22 6 0.000000594 -0.000002251 -0.000001539 23 6 -0.000000434 0.000000898 -0.000000075 24 6 0.000000197 -0.000000290 -0.000001158 25 6 -0.000000545 -0.000000196 0.000004349 26 6 0.000000296 -0.000001128 -0.000001312 27 6 -0.000000172 0.000001013 -0.000000994 28 6 0.000000248 -0.000000504 -0.000001125 29 6 -0.000000346 0.000001579 -0.000000684 30 6 -0.000000060 0.000000899 -0.000000973 31 6 -0.000000536 0.000001315 -0.000000633 32 1 0.000000230 -0.000000998 -0.000001620 33 1 0.000000160 -0.000001213 0.000001180 34 1 0.000000325 -0.000002002 0.000000782 35 1 -0.000000228 0.000001660 -0.000001944 36 1 -0.000000116 0.000001291 -0.000002172 37 1 -0.000000032 0.000000607 -0.000003208 38 1 -0.000000354 0.000001291 0.000001437 39 1 -0.000000458 0.000002327 0.000000725 40 1 0.000000157 -0.000001185 -0.000000236 41 1 -0.000000597 0.000002830 0.000000752 42 1 0.000000338 -0.000002394 0.000002929 43 1 0.000000654 -0.000003063 -0.000001827 44 1 -0.000000315 0.000000904 0.000004997 45 1 0.000000459 -0.000002063 -0.000001872 46 1 -0.000000240 0.000001501 -0.000000558 47 1 0.000000267 -0.000001022 -0.000001514 48 1 -0.000000484 0.000002583 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000068 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= 9.09D-12 DEPred=-1.70D-11 R=-5.34D-01 Trust test=-5.34D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.10323926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41586 0.58414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.434050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706917 2.571201 2 9 0 -3.564563 -1.105314 1.741171 3 9 0 -7.000140 -1.093517 -1.430075 4 8 0 -0.861771 0.275484 -1.258435 5 7 0 -2.122300 2.034145 0.721362 6 7 0 1.547173 -1.025371 0.236486 7 7 0 -1.818826 2.733224 -0.392180 8 7 0 -3.501151 3.733173 0.724257 9 7 0 8.640339 0.951420 -1.672325 10 6 0 -1.551566 -0.214002 -0.138222 11 6 0 -0.886397 -1.566807 0.263276 12 6 0 -1.423455 0.801865 1.019787 13 6 0 -3.028293 -0.454899 -0.473745 14 6 0 -0.802941 -2.518189 -0.931503 15 6 0 0.476646 -1.387765 0.874395 16 6 0 -3.962203 -0.885174 0.468909 17 6 0 -3.505776 -0.253413 -1.770219 18 6 0 2.647599 -0.971235 1.061107 19 6 0 -5.297948 -1.106800 0.179774 20 6 0 -4.837870 -0.462826 -2.111782 21 6 0 -3.127349 2.640803 1.370094 22 6 0 2.399823 -1.308861 2.368511 23 6 0 -5.713308 -0.886411 -1.124680 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675507 3.740231 -0.346807 26 6 0 5.121646 -0.596134 1.253092 27 6 0 4.007547 -0.140632 -0.839276 28 6 0 6.330156 -0.206250 0.701562 29 6 0 5.211348 0.250894 -1.402124 30 6 0 6.381969 0.221142 -0.632893 31 6 0 7.627024 0.623697 -1.206334 32 1 0 -1.531042 -2.011386 1.027982 33 1 0 -0.364664 1.030348 1.166963 34 1 0 -1.837361 0.404577 1.946594 35 1 0 -0.144505 -2.104960 -1.696931 36 1 0 -1.792995 -2.678369 -1.366039 37 1 0 -0.405638 -3.485386 -0.613010 38 1 0 -1.054406 1.230725 -1.320758 39 1 0 -2.797413 0.069854 -2.524665 40 1 0 -5.986398 -1.439284 0.947415 41 1 0 -5.196567 -0.303449 -3.122334 42 1 0 -3.541977 2.262167 2.294080 43 1 0 3.082638 -1.341138 3.205486 44 1 0 -2.695528 4.502742 -1.113357 45 1 0 5.102662 -0.931983 2.284635 46 1 0 3.095838 -0.119944 -1.425691 47 1 0 7.237112 -0.232936 1.296024 48 1 0 5.251790 0.581268 -2.434665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741820 4.675482 0.000000 4 O 4.602960 4.267239 6.291518 0.000000 5 N 5.065156 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329194 8.708537 3.119299 4.802163 7 N 5.923245 4.725796 6.524353 2.776119 1.349364 8 N 7.145675 4.944602 6.338850 4.780482 2.188135 9 N 9.346871 12.839070 15.775456 9.535108 11.078646 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369910 4.134969 2.417234 2.905932 14 C 3.915656 4.094625 6.378365 2.813353 5.019602 15 C 1.747746 4.142759 7.829400 3.017734 4.299698 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250713 9.964929 4.387512 5.647979 19 C 6.529317 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651440 21 C 5.946705 3.789755 6.065032 4.199613 1.341273 22 C 1.711199 6.000740 10.140756 5.128634 5.859896 23 C 7.488703 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628519 11.122762 5.182874 6.602915 25 C 7.064437 5.350643 6.575792 4.015616 2.087523 26 C 4.701110 8.714798 12.425155 6.547424 7.725015 27 C 4.970870 8.057678 11.064638 4.905008 6.688817 28 C 6.075239 9.989723 13.528781 7.469770 8.744356 29 C 6.288261 9.419990 12.285302 6.074868 7.840380 30 C 6.762082 10.311603 13.470140 7.270903 8.800203 31 C 8.186766 11.701661 14.729318 8.496093 10.037663 32 H 2.769123 2.337694 6.065935 3.302333 4.099991 33 H 3.271455 3.889745 7.435385 2.588337 2.072547 34 H 3.395938 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951428 6.934981 2.524533 5.185750 36 H 4.785603 3.907392 5.443364 3.099033 5.164637 37 H 3.825301 4.602795 7.062300 3.843017 5.932344 38 H 5.198614 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932518 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850976 3.412645 6.090061 4.873477 2.130943 43 H 2.446807 6.810662 11.100097 6.172392 6.682424 44 H 7.999587 6.352468 7.067398 4.610143 3.128699 45 H 4.432395 8.685976 12.661081 7.041717 7.965037 46 H 4.899611 7.440491 10.142812 3.980830 6.039776 47 H 6.775535 10.845984 14.521417 8.507388 9.647200 48 H 7.111893 9.900012 12.406607 6.233189 8.151599 6 7 8 9 10 6 N 0.000000 7 N 5.084506 0.000000 8 N 6.954655 2.253119 0.000000 9 N 7.606857 10.686801 12.684538 0.000000 10 C 3.225044 2.970196 4.486083 10.372396 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574490 2.424895 3.605097 10.418722 1.545763 13 C 4.665271 3.410805 4.381638 11.814030 1.533405 14 C 3.019228 5.375893 7.007239 10.087742 2.549315 15 C 1.297799 4.884256 6.486094 8.865858 2.552794 16 C 5.516058 4.292824 4.648322 12.914411 2.574927 17 C 5.491364 3.696592 4.702691 12.206117 2.546351 18 C 1.376179 5.981974 7.749326 6.861573 4.432243 19 C 6.845839 5.213176 5.191366 14.210643 3.864400 20 C 6.826390 4.720846 5.237971 13.559326 3.841438 21 C 6.047897 2.196903 1.322916 12.271463 3.592774 22 C 2.313636 6.461956 7.933925 7.770539 4.805820 23 C 7.388279 5.367057 5.445435 14.481185 4.329588 24 C 2.452006 6.698597 8.599572 5.392198 5.541385 25 C 6.393920 1.322885 1.352374 11.729570 4.116152 26 C 3.740934 7.871575 9.663084 4.830547 6.827411 27 C 2.827273 6.511956 8.592529 4.832112 5.603624 28 C 4.874852 8.731706 10.591230 3.508915 7.926338 29 C 4.211897 7.523649 9.620571 3.510231 6.895693 30 C 5.068025 8.580300 10.576024 2.591131 7.960844 31 C 6.462643 9.712725 11.714619 1.162478 9.278422 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957514 2.728608 4.163989 9.442344 2.158854 34 H 4.052689 3.300425 3.916868 11.098549 2.193349 35 H 2.786645 5.283347 7.156328 9.301373 2.825795 36 H 4.056749 5.498583 6.956652 11.050956 2.763861 37 H 3.253735 6.380986 7.967313 10.130997 3.498647 38 H 3.779312 1.924603 4.053503 9.705137 1.932045 39 H 5.262974 3.549459 4.946782 11.503295 2.706995 40 H 7.578353 6.047561 5.742871 15.050579 4.727331 41 H 7.568413 5.299458 5.827951 13.969151 4.711577 42 H 6.398518 3.226009 2.151714 12.878634 4.001155 43 H 3.357428 7.319015 8.674757 7.741893 5.824660 44 H 7.098072 2.102355 2.148974 11.892275 4.950476 45 H 4.104283 8.276840 9.910805 5.632042 7.117899 46 H 2.445608 5.776040 7.936564 5.652445 4.823359 47 H 5.841745 9.677714 11.461554 3.490392 8.904958 48 H 4.841542 7.667873 9.824829 3.492912 7.224387 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069023 0.000000 15 C 1.504463 2.902757 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822150 4.485577 17 C 3.566687 3.637830 1.396221 3.624634 4.913291 18 C 3.671562 4.440616 5.902383 4.274317 2.218421 19 C 4.436255 4.400037 2.450182 4.840665 5.823004 20 C 4.740656 4.802541 2.440860 4.679555 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178004 6.524048 24 C 4.936318 5.562493 7.038336 5.324946 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696803 8.332072 6.600566 4.727167 27 C 5.215389 5.817233 7.052335 5.366757 4.118163 28 C 7.356755 7.825346 9.435239 7.674180 5.974062 29 C 6.577240 7.084478 8.321762 6.637844 5.503194 30 C 7.538503 7.999577 9.435857 7.695195 6.303438 31 C 8.912709 9.321937 10.734796 9.000627 7.713839 32 H 1.094529 2.815320 2.630513 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576949 34 H 2.761204 1.090013 2.831088 4.230370 3.117167 35 H 2.163891 4.179223 3.540498 1.090952 2.740787 36 H 2.170751 4.235653 2.695547 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744237 39 H 3.755430 3.871272 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618060 6.463662 41 H 5.624589 5.710977 3.426277 5.385979 7.023883 42 H 5.083041 2.871313 3.912438 6.384238 5.611313 43 H 4.945782 5.447441 7.187882 5.796365 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352772 6.869954 8.599343 6.909105 4.857627 46 H 4.561164 5.220546 6.206721 4.603942 3.709168 47 H 8.296817 8.726541 10.419208 8.650243 6.871338 48 H 7.040628 7.519362 8.571968 6.966053 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636836 6.811439 0.000000 19 C 1.384533 2.782557 7.995426 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287338 6.818528 4.491424 4.968084 22 C 6.653072 7.288289 1.372841 8.005440 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910814 7.791059 1.469612 9.261214 9.159367 25 C 4.869840 4.320259 7.246764 5.536081 5.045457 26 C 9.122215 9.148239 2.509675 10.487169 10.513425 27 C 8.110648 7.571618 2.480084 9.410854 8.942287 28 C 10.317351 10.141868 3.778320 11.674590 11.519790 29 C 9.431090 8.739454 3.759510 10.714057 10.099495 30 C 10.461348 9.964247 4.270470 11.783222 11.337536 31 C 11.806494 11.181525 5.699103 13.113764 12.544878 32 H 2.737054 3.849673 4.306280 3.965768 4.815733 33 H 4.135068 4.487946 3.618186 5.466190 5.743632 34 H 2.891706 4.126895 4.774077 4.169122 5.121119 35 H 4.555608 3.838195 4.085089 5.574614 4.989628 36 H 3.359769 2.996230 5.340807 4.140539 3.838754 37 H 4.536608 4.625542 4.294867 5.497351 5.570177 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647422 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662457 4.779956 7.091259 4.347834 5.340089 43 H 7.571430 8.327544 2.219110 8.913140 9.580148 44 H 5.756533 4.869187 7.952466 6.317574 5.499395 45 H 9.245044 9.539785 2.743337 10.612902 10.879466 46 H 7.347859 6.611945 2.666417 8.602735 7.970697 47 H 11.248742 11.171924 4.654449 12.614966 12.548752 48 H 9.771329 8.822309 4.627364 10.999174 10.148677 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035109 8.843288 0.000000 24 C 7.812720 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589198 7.940991 0.000000 26 C 8.862132 3.026626 11.096589 1.402549 9.064179 27 C 7.970223 3.773518 9.753598 1.402124 7.743826 28 C 9.899346 4.409307 12.200115 2.423994 9.888163 29 C 9.106631 4.955321 10.987199 2.424555 8.688593 30 C 10.014682 5.216017 12.155833 2.801069 9.721302 31 C 11.241141 6.621022 13.425779 4.229721 10.797857 32 H 4.930325 4.212155 4.836412 5.685531 6.023367 33 H 3.204256 3.815495 6.126466 4.642673 3.869750 34 H 2.645209 4.589947 5.111002 6.037918 4.133856 35 H 6.389544 4.861605 5.729215 4.885454 6.511149 36 H 6.128664 5.779458 4.317201 6.388267 6.558665 37 H 6.990752 4.636523 5.931934 5.352017 7.578437 38 H 3.677785 5.656139 5.121141 5.612102 3.142318 39 H 4.678439 7.270164 3.372959 7.412485 4.269612 40 H 4.999993 8.506775 2.161903 9.977060 6.282069 41 H 5.756057 9.426843 2.144175 9.832056 5.514584 42 H 1.081217 6.932731 5.129926 8.201111 3.147972 43 H 7.601872 1.080651 9.814570 2.947166 8.461403 44 H 3.133818 8.477071 6.176577 8.506076 1.081399 45 H 9.018552 2.730277 11.340667 2.164136 9.447433 46 H 7.359769 4.036575 8.847550 2.145799 7.026618 47 H 10.755739 5.070228 13.190914 3.407444 10.804858 48 H 9.430157 5.897187 11.140176 3.408207 8.785229 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072391 7.515527 8.387993 33 H 5.722977 4.951002 6.823957 6.188673 7.029321 34 H 7.064711 6.497790 8.284416 7.805244 8.616542 35 H 6.221860 4.672654 7.160943 5.858508 7.009835 36 H 7.681654 6.353257 8.739104 7.592279 8.704867 37 H 6.510068 5.542092 7.606034 6.792130 7.733716 38 H 6.935830 5.266481 7.790150 6.342426 7.536053 39 H 8.799232 7.013724 9.684900 8.089074 9.373513 40 H 11.144190 10.235121 12.380562 11.565749 12.578986 41 H 11.211402 9.484439 12.144833 10.563669 11.854746 42 H 9.182151 8.519781 10.299912 9.712252 10.545978 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628438 8.158876 10.340769 8.982220 10.048079 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346555 3.260659 0.000000 34 H 9.978154 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252119 4.736963 0.000000 36 H 9.983281 2.498965 4.712835 4.525491 1.776459 37 H 9.042138 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589334 3.459933 3.477963 39 H 10.522054 4.307733 4.524260 4.585401 3.528864 40 H 13.936276 4.492660 6.144198 4.648945 6.446969 41 H 12.999044 5.794675 6.597300 6.122058 5.549824 42 H 11.818801 4.889797 3.589301 2.545015 6.822227 43 H 6.631454 5.145561 4.654397 5.370169 5.918748 44 H 11.027724 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837420 5.915369 7.075633 6.690404 46 H 4.597039 5.568311 4.474383 5.998657 3.809683 47 H 2.673509 8.950712 7.707110 9.120072 8.182330 48 H 2.674384 8.044787 6.687149 8.335630 6.072897 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812849 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946921 6.145433 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392519 7.163949 4.507653 5.346112 4.635671 43 H 6.816071 5.598820 6.649550 8.330698 9.346440 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995460 6.727376 7.455579 9.302915 11.180911 46 H 5.518133 4.924123 4.365758 5.997847 9.479415 47 H 9.726744 8.522586 8.816979 10.741556 13.282997 48 H 7.835572 7.201569 6.436668 8.065935 11.908735 41 42 43 44 45 41 H 0.000000 42 H 6.217523 0.000000 43 H 10.472027 7.596051 0.000000 44 H 5.778465 4.165007 9.283886 0.000000 45 H 11.649227 9.215881 2.257404 10.094273 0.000000 46 H 8.466183 7.973188 4.789498 7.416650 4.295727 47 H 13.195576 11.109023 4.704658 11.264506 2.453955 48 H 10.508272 10.125058 6.341307 8.960116 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473370087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3176 619. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000497 -0.000002550 -0.000001580 2 9 0.000000426 -0.000001902 -0.000000111 3 9 -0.000000088 0.000001134 0.000000356 4 8 -0.000000229 0.000001121 0.000000508 5 7 0.000000063 -0.000000777 0.000002448 6 7 0.000000229 -0.000000185 -0.000001131 7 7 -0.000000174 0.000000428 0.000002971 8 7 -0.000000047 -0.000000918 0.000004460 9 7 -0.000000341 0.000001942 -0.000000600 10 6 0.000000063 0.000000074 0.000000175 11 6 0.000000066 -0.000000327 -0.000001372 12 6 0.000000196 -0.000001132 0.000001127 13 6 0.000000122 0.000000375 0.000000221 14 6 -0.000000060 0.000000871 -0.000002245 15 6 0.000000354 -0.000000801 -0.000001434 16 6 -0.000000128 -0.000000655 -0.000000140 17 6 -0.000000462 0.000001594 0.000000314 18 6 0.000000092 -0.000000962 -0.000001523 19 6 -0.000000029 -0.000000390 -0.000000154 20 6 -0.000000470 0.000001820 0.000000652 21 6 0.000000019 -0.000001411 0.000003339 22 6 0.000000539 -0.000002212 -0.000001685 23 6 -0.000000124 0.000000873 0.000000298 24 6 0.000000138 -0.000000361 -0.000001147 25 6 -0.000000070 0.000000102 0.000004235 26 6 0.000000165 -0.000001042 -0.000001487 27 6 -0.000000192 0.000000914 -0.000000734 28 6 0.000000119 -0.000000471 -0.000001242 29 6 -0.000000291 0.000001538 -0.000000670 30 6 -0.000000097 0.000000854 -0.000000905 31 6 -0.000000241 0.000001458 -0.000000731 32 1 0.000000242 -0.000001105 -0.000001553 33 1 0.000000199 -0.000001178 0.000001165 34 1 0.000000327 -0.000002017 0.000000864 35 1 -0.000000242 0.000001641 -0.000001934 36 1 -0.000000169 0.000001253 -0.000002202 37 1 0.000000015 0.000000568 -0.000003244 38 1 -0.000000318 0.000001279 0.000001511 39 1 -0.000000446 0.000002358 0.000000682 40 1 0.000000270 -0.000001171 -0.000000210 41 1 -0.000000543 0.000002845 0.000000780 42 1 0.000000341 -0.000002406 0.000002959 43 1 0.000000635 -0.000003045 -0.000001804 44 1 -0.000000386 0.000000977 0.000005002 45 1 0.000000472 -0.000002047 -0.000001787 46 1 -0.000000237 0.000001488 -0.000000610 47 1 0.000000267 -0.000001004 -0.000001484 48 1 -0.000000471 0.000002559 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001363 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 0.000000044 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.27D-11 DEPred=-2.43D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.21559631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61062 0.38938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 -0.00000 0.00000 2.04355 R43 2.61622 0.00000 -0.00000 0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 -0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 -0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 -0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 -0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 -0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 -0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 -0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 -0.00000 1.89168 A36 1.98247 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0.00000 0.00000 -0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 0.00000 2.09120 A76 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 -0.00000 0.00000 -0.00000 2.10035 A80 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 -0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 -0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D4 3.13354 -0.00000 0.00000 0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 0.00000 -0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00000 0.00000 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 -0.00000 0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 -0.00000 0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 -0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 -0.00000 0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 -0.00000 0.00000 -0.00000 2.16580 D54 1.12586 -0.00000 -0.00000 0.00000 -0.00000 1.12586 D55 -0.97615 -0.00000 -0.00000 0.00000 -0.00000 -0.97615 D56 -3.06591 -0.00000 -0.00000 0.00000 -0.00000 -3.06591 D57 -1.06801 0.00000 -0.00000 0.00000 -0.00000 -1.06801 D58 3.11317 0.00000 -0.00000 0.00000 -0.00000 3.11316 D59 1.02340 0.00000 -0.00000 0.00000 -0.00000 1.02340 D60 -3.11751 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D86 -3.13585 -0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04984 -0.00000 -0.00001 0.00000 -0.00001 -3.04985 D90 0.09230 -0.00000 -0.00001 0.00000 -0.00001 0.09229 D91 0.09599 -0.00000 -0.00002 0.00000 -0.00001 0.09597 D92 -3.04506 -0.00000 -0.00002 0.00000 -0.00001 -3.04507 D93 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13749 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.260753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706901 2.571203 2 9 0 -3.564566 -1.105321 1.741167 3 9 0 -7.000135 -1.093523 -1.430089 4 8 0 -0.861770 0.275496 -1.258428 5 7 0 -2.122310 2.034145 0.721372 6 7 0 1.547175 -1.025368 0.236485 7 7 0 -1.818835 2.733230 -0.392165 8 7 0 -3.501169 3.733166 0.724269 9 7 0 8.640347 0.951393 -1.672336 10 6 0 -1.551567 -0.213997 -0.138218 11 6 0 -0.886394 -1.566801 0.263276 12 6 0 -1.423461 0.801866 1.019795 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802937 -2.518180 -0.931505 15 6 0 0.476649 -1.387758 0.874395 16 6 0 -3.962204 -0.885177 0.468904 17 6 0 -3.505772 -0.253407 -1.770220 18 6 0 2.647601 -0.971229 1.061107 19 6 0 -5.297947 -1.106807 0.179765 20 6 0 -4.837865 -0.462822 -2.111787 21 6 0 -3.127365 2.640796 1.370104 22 6 0 2.399824 -1.308848 2.368513 23 6 0 -5.713305 -0.886414 -1.124689 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675521 3.740232 -0.346792 26 6 0 5.121646 -0.596117 1.253095 27 6 0 4.007555 -0.140655 -0.839285 28 6 0 6.330158 -0.206240 0.701563 29 6 0 5.211357 0.250864 -1.402136 30 6 0 6.381975 0.221128 -0.632899 31 6 0 7.627031 0.623676 -1.206343 32 1 0 -1.531038 -2.011384 1.027981 33 1 0 -0.364672 1.030352 1.166974 34 1 0 -1.837368 0.404574 1.946600 35 1 0 -0.144503 -2.104947 -1.696933 36 1 0 -1.792991 -2.678362 -1.366041 37 1 0 -0.405631 -3.485377 -0.613016 38 1 0 -1.054409 1.230736 -1.320748 39 1 0 -2.797408 0.069865 -2.524664 40 1 0 -5.986398 -1.439296 0.947403 41 1 0 -5.196560 -0.303442 -3.122339 42 1 0 -3.541994 2.262153 2.294086 43 1 0 3.082639 -1.341122 3.205488 44 1 0 -2.695542 4.502747 -1.113338 45 1 0 5.102659 -0.931946 2.284645 46 1 0 3.095848 -0.119979 -1.425704 47 1 0 7.237111 -0.232913 1.296029 48 1 0 5.251802 0.581219 -2.434682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602954 4.267239 6.291518 0.000000 5 N 5.065147 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708537 3.119300 4.802172 7 N 5.923236 4.725797 6.524353 2.776120 1.349364 8 N 7.145667 4.944600 6.338844 4.780481 2.188135 9 N 9.346872 12.839080 15.775457 9.535113 11.078672 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662762 2.956699 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905931 14 C 3.915661 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249383 3.613731 3.609994 2.744525 3.654435 18 C 2.535797 6.250719 9.964930 4.387511 5.647986 19 C 6.529319 2.332935 2.342915 4.864033 4.499287 20 C 7.394560 4.108449 2.353275 4.133119 4.651438 21 C 5.946697 3.789753 6.065027 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128629 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628525 11.122762 5.182875 6.602928 25 C 7.064428 5.350641 6.575789 4.015616 2.087523 26 C 4.701110 8.714802 12.425154 6.547421 7.725018 27 C 4.970870 8.057687 11.064639 4.905017 6.688845 28 C 6.075239 9.989728 13.528781 7.469770 8.744365 29 C 6.288261 9.420000 12.285303 6.074877 7.840411 30 C 6.762082 10.311612 13.470140 7.270907 8.800224 31 C 8.186766 11.701670 14.729318 8.496098 10.037687 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271445 3.889746 7.435385 2.588337 2.072547 34 H 3.395931 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951426 6.934975 2.524533 5.185750 36 H 4.785606 3.907387 5.443360 3.099037 5.164637 37 H 3.825308 4.602794 7.062298 3.843018 5.932344 38 H 5.198607 4.597105 6.384810 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322140 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850970 3.412641 6.090055 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172387 6.682421 44 H 7.999578 6.352467 7.067396 4.610144 3.128699 45 H 4.432395 8.685978 12.661081 7.041711 7.965029 46 H 4.899612 7.440503 10.142814 3.980845 6.039815 47 H 6.775534 10.845988 14.521416 8.507385 9.647204 48 H 7.111894 9.900025 12.406608 6.233202 8.151638 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954665 2.253119 0.000000 9 N 7.606856 10.686827 12.684573 0.000000 10 C 3.225047 2.970197 4.486082 10.372404 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574499 2.424895 3.605097 10.418741 1.545763 13 C 4.665273 3.410805 4.381635 11.814035 1.533405 14 C 3.019224 5.375894 7.007237 10.087734 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516061 4.292824 4.648318 12.914417 2.574927 17 C 5.491364 3.696592 4.702687 12.206119 2.546351 18 C 1.376179 5.981979 7.749333 6.861573 4.432245 19 C 6.845842 5.213176 5.191362 14.210647 3.864400 20 C 6.826389 4.720846 5.237966 13.559326 3.841438 21 C 6.047907 2.196904 1.322915 12.271494 3.592773 22 C 2.313635 6.461952 7.933925 7.770539 4.805818 23 C 7.388280 5.367057 5.445430 14.481187 4.329588 24 C 2.452006 6.698608 8.599588 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729602 4.116152 26 C 3.740935 7.871576 9.663089 4.830547 6.827411 27 C 2.827272 6.511985 8.592563 4.832112 5.603633 28 C 4.874853 8.731713 10.591243 3.508915 7.926340 29 C 4.211897 7.523681 9.620610 3.510231 6.895703 30 C 5.068024 8.580321 10.576051 2.591131 7.960850 31 C 6.462642 9.712749 11.714650 1.162478 9.278429 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957525 2.728607 4.163989 9.442366 2.158854 34 H 4.052698 3.300425 3.916868 11.098568 2.193349 35 H 2.786642 5.283348 7.156326 9.301366 2.825795 36 H 4.056746 5.498584 6.956650 11.050949 2.763862 37 H 3.253728 6.380987 7.967312 10.130982 3.498647 38 H 3.779315 1.924604 4.053503 9.705150 1.932045 39 H 5.262973 3.549460 4.946778 11.503295 2.706995 40 H 7.578355 6.047561 5.742867 15.050584 4.727331 41 H 7.568411 5.299457 5.827946 13.969149 4.711577 42 H 6.398529 3.226009 2.151714 12.878666 4.001153 43 H 3.357428 7.319009 8.674755 7.741893 5.824658 44 H 7.098080 2.102355 2.148974 11.892308 4.950476 45 H 4.104284 8.276830 9.910798 5.632042 7.117896 46 H 2.445606 5.776082 7.936608 5.652445 4.823373 47 H 5.841745 9.677715 11.461560 3.490392 8.904958 48 H 4.841541 7.667917 9.824879 3.492912 7.224400 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218421 19 C 4.436256 4.400037 2.450182 4.840662 5.823006 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604567 6.108633 5.428064 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562504 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696806 8.332072 6.600567 4.727167 27 C 5.215388 5.817255 7.052341 5.366745 4.118163 28 C 7.356755 7.825353 9.435241 7.674178 5.974062 29 C 6.577239 7.084501 8.321768 6.637833 5.503193 30 C 7.538502 7.999593 9.435861 7.695189 6.303438 31 C 8.912709 9.321955 10.734800 9.000619 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117170 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912434 6.384235 5.611316 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352774 6.869949 8.599341 6.909111 4.857627 46 H 4.561162 5.220577 6.206729 4.603924 3.709168 47 H 8.296817 8.726545 10.419207 8.650244 6.871339 48 H 7.040627 7.519391 8.571976 6.966038 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733845 4.287334 6.818536 4.491420 4.968080 22 C 6.653074 7.288287 1.372840 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159367 25 C 4.869839 4.320257 7.246770 5.536079 5.045454 26 C 9.122217 9.148237 2.509675 10.487171 10.513423 27 C 8.110655 7.571621 2.480084 9.410859 8.942288 28 C 10.317354 10.141867 3.778320 11.674592 11.519788 29 C 9.431097 8.739457 3.759510 10.714063 10.099496 30 C 10.461353 9.964248 4.270470 11.783226 11.337536 31 C 11.806500 11.181527 5.699103 13.113768 12.544878 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891707 4.126895 4.774084 4.169123 5.121120 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359765 2.996230 5.340806 4.140534 3.838752 37 H 4.536607 4.625542 4.294864 5.497350 5.570176 38 H 4.016867 2.900671 4.922069 5.071811 4.220003 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662452 4.779952 7.091269 4.347829 5.340084 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756531 4.869185 7.952472 6.317572 5.499393 45 H 9.245044 9.539782 2.743337 10.612903 10.879463 46 H 7.347868 6.611950 2.666417 8.602741 7.970700 47 H 11.248744 11.171922 4.654449 12.614968 12.548750 48 H 9.771338 8.822314 4.627364 10.999181 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035105 8.843289 0.000000 24 C 7.812736 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589196 7.941005 0.000000 26 C 8.862138 3.026625 11.096589 1.402549 9.064181 27 C 7.970254 3.773518 9.753600 1.402124 7.743858 28 C 9.899358 4.409307 12.200115 2.423994 9.888172 29 C 9.106666 4.955321 10.987202 2.424555 8.688629 30 C 10.014707 5.216017 12.155834 2.801069 9.721326 31 C 11.241169 6.621023 13.425781 4.229721 10.797886 32 H 4.930323 4.212155 4.836414 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642686 3.869750 34 H 2.645209 4.589947 5.111003 6.037930 4.133856 35 H 6.389543 4.861607 5.729210 4.885451 6.511149 36 H 6.128661 5.779459 4.317197 6.388263 6.558665 37 H 6.990751 4.636525 5.931932 5.352009 7.578437 38 H 3.677785 5.656134 5.121140 5.612106 3.142318 39 H 4.678436 7.270161 3.372959 7.412483 4.269611 40 H 4.999989 8.506778 2.161903 9.977064 6.282066 41 H 5.756053 9.426841 2.144175 9.832054 5.514581 42 H 1.081217 6.932733 5.129921 8.201127 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461398 44 H 3.133818 8.477068 6.176575 8.506089 1.081399 45 H 9.018546 2.730276 11.340666 2.164136 9.447423 46 H 7.359810 4.036575 8.847553 2.145799 7.026663 47 H 10.755745 5.070227 13.190914 3.407444 10.804861 48 H 9.430202 5.897187 11.140180 3.408207 8.785278 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722980 4.951030 6.823966 6.188701 7.029341 34 H 7.064716 6.497812 8.284424 7.805266 8.616558 35 H 6.221861 4.672642 7.160943 5.858497 7.009829 36 H 7.681655 6.353248 8.739103 7.592269 8.704861 37 H 6.510068 5.542073 7.606030 6.792110 7.733703 38 H 6.935828 5.266497 7.790152 6.342443 7.536063 39 H 8.799228 7.013725 9.684897 8.089076 9.373512 40 H 11.144193 10.235127 12.380566 11.565755 12.578991 41 H 11.211399 9.484438 12.144830 10.563668 11.854744 42 H 9.182159 8.519812 10.299926 9.712286 10.546004 43 H 2.919661 4.319350 4.254877 5.319404 5.297118 44 H 9.628440 8.158909 10.340778 8.982258 10.048104 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346576 3.260658 0.000000 34 H 9.978172 2.602797 1.779958 0.000000 35 H 8.251230 3.058823 4.252122 4.736964 0.000000 36 H 9.983275 2.498964 4.712836 4.525490 1.776459 37 H 9.042124 2.476301 4.854055 4.871676 1.774444 38 H 8.703390 4.031756 2.589334 3.459933 3.477963 39 H 10.522054 4.307735 4.524260 4.585401 3.528860 40 H 13.936281 4.492662 6.144199 4.648946 6.446964 41 H 12.999041 5.794677 6.597299 6.122059 5.549819 42 H 11.818830 4.889794 3.589303 2.545014 6.822225 43 H 6.631455 5.145561 4.654393 5.370169 5.918750 44 H 11.027754 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837421 5.915362 7.075630 6.690411 46 H 4.597038 5.568309 4.474421 5.998684 3.809663 47 H 2.673509 8.950712 7.707113 9.120077 8.182332 48 H 2.674384 8.044785 6.687184 8.335657 6.072880 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147065 4.691988 2.415591 0.000000 40 H 4.946916 6.145431 6.049636 4.949997 0.000000 41 H 4.506564 6.274904 4.770414 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346109 4.635665 43 H 6.816073 5.598823 6.649543 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653241 7.098187 45 H 7.995465 6.727384 7.455571 9.302910 11.180913 46 H 5.518118 4.924096 4.365785 5.997851 9.479421 47 H 9.726745 8.522586 8.816977 10.741552 13.283000 48 H 7.835559 7.201543 6.436693 8.065939 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217518 0.000000 43 H 10.472025 7.596052 0.000000 44 H 5.778462 4.165007 9.283881 0.000000 45 H 11.649224 9.215877 2.257401 10.094262 0.000000 46 H 8.466183 7.973227 4.789500 7.416696 4.295727 47 H 13.195572 11.109031 4.704658 11.264507 2.453954 48 H 10.508272 10.125100 6.341308 8.960168 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470687929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2307 1072. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002499 -0.000001830 2 9 0.000000340 -0.000001836 -0.000000451 3 9 -0.000000290 0.000001105 0.000000317 4 8 -0.000000235 0.000001185 0.000000496 5 7 0.000000094 -0.000000901 0.000002528 6 7 0.000000112 -0.000000150 -0.000001203 7 7 -0.000000206 0.000000275 0.000003108 8 7 0.000000027 -0.000000812 0.000004296 9 7 -0.000000328 0.000001956 -0.000000601 10 6 -0.000000013 0.000000039 0.000000177 11 6 0.000000100 -0.000000271 -0.000001243 12 6 0.000000149 -0.000001035 0.000001136 13 6 -0.000000159 0.000000329 0.000000132 14 6 -0.000000066 0.000000835 -0.000002246 15 6 0.000000146 -0.000000926 -0.000001294 16 6 0.000000201 -0.000000656 0.000000099 17 6 -0.000000287 0.000001580 0.000000543 18 6 0.000000214 -0.000000998 -0.000001354 19 6 0.000000152 -0.000000401 0.000000104 20 6 -0.000000349 0.000001877 0.000000508 21 6 0.000000216 -0.000001496 0.000003218 22 6 0.000000537 -0.000002236 -0.000001616 23 6 -0.000000200 0.000000883 0.000000173 24 6 0.000000118 -0.000000343 -0.000001225 25 6 -0.000000291 0.000000288 0.000004323 26 6 0.000000282 -0.000001064 -0.000001441 27 6 -0.000000144 0.000000972 -0.000000816 28 6 0.000000148 -0.000000480 -0.000001263 29 6 -0.000000295 0.000001554 -0.000000639 30 6 -0.000000138 0.000000846 -0.000000903 31 6 -0.000000258 0.000001451 -0.000000723 32 1 0.000000275 -0.000001068 -0.000001613 33 1 0.000000174 -0.000001171 0.000001171 34 1 0.000000349 -0.000002006 0.000000808 35 1 -0.000000235 0.000001643 -0.000001952 36 1 -0.000000151 0.000001258 -0.000002201 37 1 0.000000013 0.000000567 -0.000003248 38 1 -0.000000285 0.000001220 0.000001500 39 1 -0.000000475 0.000002337 0.000000693 40 1 0.000000205 -0.000001183 -0.000000199 41 1 -0.000000581 0.000002838 0.000000755 42 1 0.000000332 -0.000002405 0.000002986 43 1 0.000000652 -0.000003036 -0.000001807 44 1 -0.000000370 0.000000949 0.000005005 45 1 0.000000465 -0.000002073 -0.000001787 46 1 -0.000000255 0.000001504 -0.000000603 47 1 0.000000256 -0.000001020 -0.000001500 48 1 -0.000000476 0.000002577 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001363 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 0.000000024 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 6.59D-11 DEPred=-7.26D-12 R=-9.08D+00 Trust test=-9.08D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.33771752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 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2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 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0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.291409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706931 2.571200 2 9 0 -3.564560 -1.105302 1.741176 3 9 0 -7.000144 -1.093516 -1.430062 4 8 0 -0.861771 0.275471 -1.258444 5 7 0 -2.122289 2.034146 0.721348 6 7 0 1.547169 -1.025373 0.236488 7 7 0 -1.818818 2.733217 -0.392199 8 7 0 -3.501130 3.733183 0.724242 9 7 0 8.640329 0.951451 -1.672313 10 6 0 -1.551565 -0.214008 -0.138226 11 6 0 -0.886399 -1.566811 0.263279 12 6 0 -1.423448 0.801865 1.019778 13 6 0 -3.028294 -0.454902 -0.473744 14 6 0 -0.802946 -2.518200 -0.931495 15 6 0 0.476644 -1.387770 0.874397 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505779 -0.253423 -1.770219 18 6 0 2.647596 -0.971240 1.061108 19 6 0 -5.297949 -1.106793 0.179783 20 6 0 -4.837875 -0.462835 -2.111778 21 6 0 -3.127331 2.640815 1.370083 22 6 0 2.399822 -1.308873 2.368511 23 6 0 -5.713312 -0.886411 -1.124671 24 6 0 3.942188 -0.567592 0.494662 25 6 0 -2.675493 3.740229 -0.346828 26 6 0 5.121648 -0.596168 1.253084 27 6 0 4.007536 -0.140591 -0.839261 28 6 0 6.330157 -0.206276 0.701557 29 6 0 5.211335 0.250943 -1.402107 30 6 0 6.381962 0.221158 -0.632886 31 6 0 7.627015 0.623721 -1.206325 32 1 0 -1.531046 -2.011385 1.027987 33 1 0 -0.364657 1.030344 1.166951 34 1 0 -1.837355 0.404582 1.946587 35 1 0 -0.144505 -2.104979 -1.696924 36 1 0 -1.793000 -2.678377 -1.366033 37 1 0 -0.405650 -3.485399 -0.612996 38 1 0 -1.054405 1.230712 -1.320773 39 1 0 -2.797416 0.069837 -2.524669 40 1 0 -5.986399 -1.439271 0.947427 41 1 0 -5.196573 -0.303464 -3.122330 42 1 0 -3.541955 2.262186 2.294074 43 1 0 3.082639 -1.341150 3.205486 44 1 0 -2.695513 4.502736 -1.113382 45 1 0 5.102670 -0.932051 2.284616 46 1 0 3.095822 -0.119878 -1.425668 47 1 0 7.237118 -0.232988 1.296009 48 1 0 5.251772 0.581348 -2.434638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432682 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602967 4.267239 6.291519 0.000000 5 N 5.065166 3.602267 6.180963 2.932818 0.000000 6 N 2.560107 5.329189 8.708536 3.119296 4.802153 7 N 5.923256 4.725795 6.524353 2.776119 1.349364 8 N 7.145684 4.944605 6.338861 4.780485 2.188135 9 N 9.346870 12.839060 15.775455 9.535100 11.078619 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361548 2.389613 3.834598 12 C 3.662779 2.956698 6.379163 2.404759 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094627 6.378367 2.813353 5.019603 15 C 1.747746 4.142756 7.829399 3.017737 4.299697 16 C 5.223072 1.351011 3.588678 3.734104 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654439 18 C 2.535796 6.250708 9.964928 4.387513 5.647972 19 C 6.529317 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353276 4.133120 4.651443 21 C 5.946714 3.789758 6.065041 4.199616 1.341273 22 C 1.711199 6.000737 10.140755 5.128639 5.859899 23 C 7.488703 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628512 11.122761 5.182871 6.602902 25 C 7.064448 5.350642 6.575796 4.015617 2.087523 26 C 4.701109 8.714796 12.425155 6.547429 7.725019 27 C 4.970869 8.057665 11.064634 4.904994 6.688777 28 C 6.075239 9.989719 13.528781 7.469773 8.744354 29 C 6.288260 9.419977 12.285299 6.074854 7.840339 30 C 6.762081 10.311594 13.470139 7.270897 8.800180 31 C 8.186765 11.701651 14.729316 8.496086 10.037637 32 H 2.769122 2.337692 6.065932 3.302333 4.099990 33 H 3.271466 3.889743 7.435385 2.588338 2.072547 34 H 3.395946 2.303298 6.348264 3.352709 2.058610 35 H 4.378563 4.951430 6.934988 2.524535 5.185752 36 H 4.785599 3.907396 5.443366 3.099029 5.164636 37 H 3.825292 4.602793 7.062298 3.843018 5.932343 38 H 5.198624 4.597105 6.384809 0.976462 2.440520 39 H 6.457123 4.490757 4.496052 2.322140 3.853690 40 H 6.932516 2.570384 2.607620 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753919 5.448807 42 H 5.850983 3.412650 6.090074 4.873480 2.130943 43 H 2.446807 6.810659 11.100096 6.172398 6.682428 44 H 7.999598 6.352467 7.067402 4.610144 3.128698 45 H 4.432395 8.685978 12.661083 7.041728 7.965059 46 H 4.899610 7.440474 10.142807 3.980804 6.039717 47 H 6.775535 10.845983 14.521419 8.507394 9.647208 48 H 7.111893 9.899996 12.406603 6.233169 8.151543 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954644 2.253119 0.000000 9 N 7.606857 10.686774 12.684500 0.000000 10 C 3.225039 2.970195 4.486086 10.372387 0.000000 11 C 2.493217 4.448517 5.927836 10.042247 1.560042 12 C 3.574480 2.424895 3.605098 10.418701 1.545763 13 C 4.665269 3.410804 4.381644 11.814024 1.533405 14 C 3.019232 5.375892 7.007243 10.087752 2.549316 15 C 1.297799 4.884255 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648328 12.914404 2.574927 17 C 5.491363 3.696592 4.702700 12.206115 2.546351 18 C 1.376179 5.981970 7.749317 6.861572 4.432241 19 C 6.845837 5.213175 5.191374 14.210637 3.864400 20 C 6.826389 4.720847 5.237983 13.559326 3.841439 21 C 6.047886 2.196904 1.322915 12.271428 3.592777 22 C 2.313636 6.461961 7.933926 7.770537 4.805822 23 C 7.388278 5.367057 5.445446 14.481183 4.329588 24 C 2.452006 6.698586 8.599555 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729536 4.116153 26 C 3.740933 7.871584 9.663087 4.830547 6.827413 27 C 2.827274 6.511915 8.592481 4.832112 5.603610 28 C 4.874852 8.731707 10.591225 3.508915 7.926338 29 C 4.211898 7.523606 9.620520 3.510231 6.895679 30 C 5.068025 8.580278 10.575993 2.591131 7.960836 31 C 6.462643 9.712700 11.714583 1.162479 9.278414 32 H 3.327777 4.960946 6.080588 10.932835 2.142671 33 H 2.957501 2.728610 4.163988 9.442320 2.158854 34 H 4.052680 3.300425 3.916868 11.098530 2.193348 35 H 2.786646 5.283349 7.156334 9.301381 2.825797 36 H 4.056751 5.498579 6.956656 11.050964 2.763859 37 H 3.253745 6.380986 7.967316 10.131018 3.498647 38 H 3.779308 1.924603 4.053506 9.705124 1.932045 39 H 5.262974 3.549461 4.946791 11.503294 2.706995 40 H 7.578350 6.047560 5.742878 15.050573 4.727331 41 H 7.568413 5.299459 5.827964 13.969153 4.711577 42 H 6.398506 3.226009 2.151713 12.878598 4.001159 43 H 3.357428 7.319022 8.674758 7.741890 5.824663 44 H 7.098062 2.102355 2.148974 11.892239 4.950476 45 H 4.104281 8.276867 9.910830 5.632042 7.117906 46 H 2.445610 5.775976 7.936496 5.652445 4.823336 47 H 5.841744 9.677727 11.461561 3.490392 8.904961 48 H 4.841544 7.667812 9.824758 3.492912 7.224368 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822152 4.485576 17 C 3.566686 3.637831 1.396221 3.624635 4.913291 18 C 3.671562 4.440610 5.902382 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840667 5.823002 20 C 4.740656 4.802543 2.440861 4.679556 6.165781 21 C 4.893966 2.531337 3.604576 6.108639 5.428061 22 C 3.911239 4.570743 6.186447 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562482 7.038333 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165914 6.696806 8.332073 6.600561 4.727166 27 C 5.215391 5.817202 7.052325 5.366774 4.118164 28 C 7.356754 7.825344 9.435240 7.674178 5.974062 29 C 6.577241 7.084447 8.321752 6.637861 5.503194 30 C 7.538503 7.999559 9.435852 7.695203 6.303438 31 C 8.912710 9.321918 10.734790 9.000636 7.713839 32 H 1.094529 2.815319 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576946 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407961 2.730382 3.777448 3.744240 39 H 3.755430 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463661 41 H 5.624588 5.710979 3.426277 5.385980 7.023884 42 H 5.083043 2.871313 3.912446 6.384243 5.611310 43 H 4.945783 5.447444 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352769 6.869971 8.599348 6.909091 4.857624 46 H 4.561167 5.220500 6.206706 4.603971 3.709170 47 H 8.296816 8.726547 10.419211 8.650237 6.871338 48 H 7.040631 7.519320 8.571955 6.966078 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384533 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733855 4.287346 6.818519 4.491432 4.968094 22 C 6.653072 7.288291 1.372841 8.005438 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791059 1.469612 9.261210 9.159367 25 C 4.869842 4.320263 7.246758 5.536083 5.045462 26 C 9.122214 9.148242 2.509674 10.487169 10.513428 27 C 8.110638 7.571612 2.480084 9.410847 8.942283 28 C 10.317349 10.141870 3.778320 11.674588 11.519792 29 C 9.431080 8.739448 3.759510 10.714050 10.099491 30 C 10.461342 9.964245 4.270470 11.783217 11.337535 31 C 11.806488 11.181523 5.699102 13.113759 12.544877 32 H 2.737051 3.849670 4.306280 3.965765 4.815730 33 H 4.135067 4.487948 3.618178 5.466189 5.743633 34 H 2.891704 4.126895 4.774071 4.169120 5.121119 35 H 4.555613 3.838201 4.085087 5.574619 4.989635 36 H 3.359772 2.996228 5.340808 4.140542 3.838753 37 H 4.536606 4.625541 4.294873 5.497349 5.570176 38 H 4.016866 2.900671 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662466 4.779966 7.091248 4.347845 5.340101 43 H 7.571429 8.327547 2.219110 8.913139 9.580149 44 H 5.756533 4.869190 7.952461 6.317575 5.499400 45 H 9.245047 9.539791 2.743336 10.612903 10.879470 46 H 7.347845 6.611935 2.666417 8.602724 7.970691 47 H 11.248743 11.171929 4.654449 12.614967 12.548756 48 H 9.771316 8.822300 4.627364 10.999164 10.148671 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035119 8.843288 0.000000 24 C 7.812704 2.537656 9.795538 0.000000 25 C 2.088218 7.656717 5.589202 7.940978 0.000000 26 C 8.862133 3.026626 11.096590 1.402549 9.064186 27 C 7.970179 3.773517 9.753593 1.402124 7.743780 28 C 9.899340 4.409307 12.200116 2.423994 9.888162 29 C 9.106584 4.955320 10.987195 2.424555 8.688543 30 C 10.014654 5.216015 12.155830 2.801069 9.721275 31 C 11.241108 6.621021 13.425777 4.229720 10.797826 32 H 4.930326 4.212155 4.836409 5.685531 6.023366 33 H 3.204255 3.815498 6.126466 4.642659 3.869750 34 H 2.645209 4.589948 5.111001 6.037907 4.133856 35 H 6.389550 4.861600 5.729222 4.885455 6.511153 36 H 6.128668 5.779457 4.317203 6.388269 6.558664 37 H 6.990754 4.636521 5.931932 5.352028 7.578438 38 H 3.677787 5.656147 5.121140 5.612098 3.142319 39 H 4.678447 7.270168 3.372959 7.412485 4.269618 40 H 5.000000 8.506773 2.161903 9.977057 6.282070 41 H 5.756068 9.426845 2.144175 9.832058 5.514590 42 H 1.081217 6.932728 5.129939 8.201093 3.147972 43 H 7.601873 1.080651 9.814570 2.947165 8.461408 44 H 3.133818 8.477076 6.176580 8.506063 1.081398 45 H 9.018573 2.730278 11.340669 2.164135 9.447461 46 H 7.359707 4.036573 8.847542 2.145799 7.026550 47 H 10.755744 5.070228 13.190916 3.407444 10.804870 48 H 9.430094 5.897185 11.140170 3.408207 8.785158 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136968 8.072390 7.515530 8.387994 33 H 5.722980 4.950964 6.823954 6.188636 7.029300 34 H 7.064713 6.497762 8.284413 7.805215 8.616525 35 H 6.221851 4.672671 7.160938 5.858525 7.009841 36 H 7.681649 6.353272 8.739101 7.592294 8.704873 37 H 6.510064 5.542124 7.606037 6.792162 7.733734 38 H 6.935839 5.266457 7.790154 6.342402 7.536043 39 H 8.799236 7.013718 9.684903 8.089069 9.373512 40 H 11.144189 10.235114 12.380560 11.565741 12.578981 41 H 11.211405 9.484437 12.144837 10.563668 11.854748 42 H 9.182149 8.519738 10.299903 9.712205 10.545948 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628447 8.158830 10.340770 8.982169 10.048052 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346533 3.260658 0.000000 34 H 9.978135 2.602796 1.779958 0.000000 35 H 8.251244 3.058822 4.252117 4.736962 0.000000 36 H 9.983288 2.498966 4.712832 4.525490 1.776459 37 H 9.042158 2.476299 4.854052 4.871673 1.774445 38 H 8.703367 4.031755 2.589338 3.459933 3.477965 39 H 10.522052 4.307730 4.524262 4.585401 3.528870 40 H 13.936270 4.492658 6.144198 4.648944 6.446974 41 H 12.999045 5.794671 6.597302 6.122058 5.549832 42 H 11.818767 4.889799 3.589299 2.545014 6.822233 43 H 6.631452 5.145561 4.654402 5.370172 5.918742 44 H 11.027692 6.955229 4.763435 5.186010 7.107043 45 H 4.580329 6.837416 5.915389 7.075648 6.690386 46 H 4.597039 5.568315 4.474326 5.998616 3.809715 47 H 2.673508 8.950711 7.707116 9.120077 8.182320 48 H 2.674384 8.044791 6.687100 8.335592 6.072922 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978511 4.812850 0.000000 39 H 3.147057 4.691986 2.415592 0.000000 40 H 4.946926 6.145430 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392526 7.163951 4.507656 5.346121 4.635681 43 H 6.816070 5.598818 6.649558 8.330702 9.346437 44 H 7.242013 8.324912 3.666386 4.653247 7.098190 45 H 7.995446 6.727357 7.455598 9.302922 11.180912 46 H 5.518157 4.924172 4.365717 5.997837 9.479405 47 H 9.726737 8.522581 8.816990 10.741562 13.282997 48 H 7.835594 7.201613 6.436632 8.065927 11.908726 41 42 43 44 45 41 H 0.000000 42 H 6.217535 0.000000 43 H 10.472029 7.596048 0.000000 44 H 5.778471 4.165007 9.283892 0.000000 45 H 11.649231 9.215898 2.257408 10.094303 0.000000 46 H 8.466179 7.973129 4.789495 7.416579 4.295727 47 H 13.195581 11.109025 4.704659 11.264520 2.453956 48 H 10.508269 10.124997 6.341304 8.960041 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475418626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1626 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000650 -0.000002471 -0.000001766 2 9 0.000000351 -0.000001906 -0.000000142 3 9 -0.000000300 0.000001108 0.000000268 4 8 -0.000000376 0.000001227 0.000000604 5 7 -0.000000020 -0.000000531 0.000002625 6 7 -0.000000269 -0.000000312 -0.000001230 7 7 -0.000000460 0.000000229 0.000003170 8 7 -0.000000149 -0.000001020 0.000004456 9 7 -0.000000519 0.000001872 -0.000000536 10 6 -0.000000137 -0.000000033 0.000000296 11 6 0.000000212 -0.000000272 -0.000001356 12 6 0.000000204 -0.000001169 0.000001051 13 6 -0.000000001 0.000000316 0.000000283 14 6 -0.000000112 0.000000966 -0.000002144 15 6 0.000000243 -0.000000828 -0.000001450 16 6 0.000000185 -0.000000509 -0.000000405 17 6 -0.000000232 0.000001594 0.000000604 18 6 0.000000491 -0.000000899 -0.000001206 19 6 -0.000000167 -0.000000405 -0.000000255 20 6 -0.000000433 0.000001855 0.000000498 21 6 0.000000257 -0.000001731 0.000003267 22 6 0.000000301 -0.000002322 -0.000001568 23 6 0.000000039 0.000000824 0.000000655 24 6 0.000000130 -0.000000383 -0.000001233 25 6 0.000000208 0.000000383 0.000003982 26 6 0.000000361 -0.000000978 -0.000001508 27 6 -0.000000120 0.000000948 -0.000000797 28 6 0.000000057 -0.000000379 -0.000001594 29 6 -0.000000017 0.000001542 -0.000000552 30 6 -0.000000149 0.000000803 -0.000000811 31 6 -0.000000173 0.000001504 -0.000000740 32 1 0.000000340 -0.000001146 -0.000001609 33 1 0.000000163 -0.000001149 0.000001154 34 1 0.000000384 -0.000001956 0.000000832 35 1 -0.000000250 0.000001604 -0.000001956 36 1 -0.000000157 0.000001216 -0.000002227 37 1 0.000000053 0.000000539 -0.000003300 38 1 -0.000000247 0.000001216 0.000001486 39 1 -0.000000493 0.000002374 0.000000623 40 1 0.000000305 -0.000001164 -0.000000204 41 1 -0.000000551 0.000002855 0.000000752 42 1 0.000000356 -0.000002375 0.000002927 43 1 0.000000673 -0.000003033 -0.000001785 44 1 -0.000000439 0.000001062 0.000004985 45 1 0.000000439 -0.000002063 -0.000001699 46 1 -0.000000335 0.000001478 -0.000000663 47 1 0.000000199 -0.000001008 -0.000001475 48 1 -0.000000497 0.000002530 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000069 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=-8.29D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-6.86415766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27675 0.72325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 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D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 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 0.000027 0.000004 NO Predicted change in Energy=-2.726783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706910 2.571202 2 9 0 -3.564565 -1.105317 1.741169 3 9 0 -7.000138 -1.093520 -1.430082 4 8 0 -0.861770 0.275488 -1.258432 5 7 0 -2.122304 2.034145 0.721366 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818829 2.733226 -0.392174 8 7 0 -3.501158 3.733171 0.724260 9 7 0 8.640341 0.951410 -1.672330 10 6 0 -1.551566 -0.214001 -0.138220 11 6 0 -0.886396 -1.566804 0.263277 12 6 0 -1.423458 0.801866 1.019791 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802939 -2.518186 -0.931502 15 6 0 0.476647 -1.387762 0.874396 16 6 0 -3.962204 -0.885175 0.468907 17 6 0 -3.505774 -0.253411 -1.770220 18 6 0 2.647600 -0.971232 1.061107 19 6 0 -5.297947 -1.106803 0.179770 20 6 0 -4.837868 -0.462824 -2.111785 21 6 0 -3.127356 2.640801 1.370097 22 6 0 2.399823 -1.308855 2.368513 23 6 0 -5.713307 -0.886412 -1.124684 24 6 0 3.942193 -0.567592 0.494659 25 6 0 -2.675512 3.740231 -0.346803 26 6 0 5.121647 -0.596131 1.253091 27 6 0 4.007549 -0.140637 -0.839279 28 6 0 6.330157 -0.206250 0.701561 29 6 0 5.211350 0.250887 -1.402128 30 6 0 6.381971 0.221137 -0.632896 31 6 0 7.627026 0.623689 -1.206339 32 1 0 -1.531040 -2.011385 1.027984 33 1 0 -0.364668 1.030349 1.166968 34 1 0 -1.837365 0.404576 1.946597 35 1 0 -0.144504 -2.104956 -1.696931 36 1 0 -1.792994 -2.678367 -1.366038 37 1 0 -0.405636 -3.485384 -0.613010 38 1 0 -1.054406 1.230729 -1.320754 39 1 0 -2.797410 0.069858 -2.524664 40 1 0 -5.986399 -1.439289 0.947409 41 1 0 -5.196563 -0.303446 -3.122336 42 1 0 -3.541985 2.262162 2.294081 43 1 0 3.082639 -1.341130 3.205488 44 1 0 -2.695532 4.502744 -1.113351 45 1 0 5.102663 -0.931976 2.284636 46 1 0 3.095840 -0.119950 -1.425694 47 1 0 7.237113 -0.232934 1.296023 48 1 0 5.251793 0.581256 -2.434670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065152 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119298 4.802167 7 N 5.923241 4.725797 6.524353 2.776119 1.349364 8 N 7.145672 4.944602 6.338848 4.780482 2.188135 9 N 9.346871 12.839074 15.775456 9.535109 11.078656 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662767 2.956700 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964929 4.387511 5.647982 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651439 21 C 5.946703 3.789755 6.065030 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122762 5.182873 6.602920 25 C 7.064434 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714801 12.425155 6.547423 7.725018 27 C 4.970870 8.057681 11.064637 4.905010 6.688825 28 C 6.075239 9.989726 13.528781 7.469770 8.744362 29 C 6.288261 9.419994 12.285302 6.074870 7.840390 30 C 6.762082 10.311607 13.470140 7.270903 8.800211 31 C 8.186766 11.701665 14.729317 8.496094 10.037672 32 H 2.769123 2.337695 6.065937 3.302333 4.099990 33 H 3.271451 3.889745 7.435385 2.588337 2.072547 34 H 3.395936 2.303301 6.348265 3.352709 2.058610 35 H 4.378571 4.951426 6.934978 2.524533 5.185750 36 H 4.785604 3.907389 5.443362 3.099035 5.164636 37 H 3.825304 4.602794 7.062299 3.843017 5.932344 38 H 5.198610 4.597106 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850975 3.412644 6.090058 4.873476 2.130943 43 H 2.446807 6.810664 11.100099 6.172389 6.682422 44 H 7.999583 6.352468 7.067398 4.610144 3.128699 45 H 4.432395 8.685979 12.661082 7.041715 7.965038 46 H 4.899611 7.440495 10.142811 3.980833 6.039786 47 H 6.775534 10.845988 14.521417 8.507387 9.647205 48 H 7.111893 9.900017 12.406606 6.233192 8.151610 6 7 8 9 10 6 N 0.000000 7 N 5.084509 0.000000 8 N 6.954659 2.253119 0.000000 9 N 7.606857 10.686811 12.684551 0.000000 10 C 3.225045 2.970196 4.486083 10.372399 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418730 1.545763 13 C 4.665272 3.410805 4.381637 11.814031 1.533405 14 C 3.019226 5.375894 7.007238 10.087739 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648321 12.914414 2.574927 17 C 5.491363 3.696591 4.702689 12.206117 2.546351 18 C 1.376179 5.981975 7.749329 6.861573 4.432244 19 C 6.845840 5.213176 5.191365 14.210644 3.864400 20 C 6.826389 4.720846 5.237969 13.559325 3.841438 21 C 6.047901 2.196903 1.322916 12.271475 3.592774 22 C 2.313636 6.461953 7.933925 7.770539 4.805819 23 C 7.388279 5.367057 5.445433 14.481185 4.329588 24 C 2.452006 6.698601 8.599579 5.392198 5.541386 25 C 6.393923 1.322884 1.352374 11.729581 4.116152 26 C 3.740934 7.871577 9.663089 4.830547 6.827411 27 C 2.827273 6.511964 8.592539 4.832112 5.603627 28 C 4.874852 8.731710 10.591238 3.508915 7.926340 29 C 4.211897 7.523658 9.620583 3.510231 6.895696 30 C 5.068025 8.580307 10.576034 2.591131 7.960846 31 C 6.462643 9.712734 11.714631 1.162478 9.278425 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957519 2.728608 4.163989 9.442353 2.158854 34 H 4.052693 3.300425 3.916868 11.098558 2.193349 35 H 2.786644 5.283348 7.156327 9.301370 2.825795 36 H 4.056748 5.498583 6.956651 11.050954 2.763861 37 H 3.253733 6.380986 7.967313 10.130992 3.498647 38 H 3.779312 1.924603 4.053503 9.705141 1.932045 39 H 5.262973 3.549459 4.946780 11.503294 2.706995 40 H 7.578354 6.047561 5.742870 15.050581 4.727331 41 H 7.568412 5.299457 5.827948 13.969149 4.711577 42 H 6.398523 3.226009 2.151714 12.878647 4.001154 43 H 3.357428 7.319012 8.674756 7.741892 5.824659 44 H 7.098074 2.102355 2.148974 11.892286 4.950477 45 H 4.104283 8.276839 9.910807 5.632042 7.117899 46 H 2.445608 5.776050 7.936575 5.652445 4.823362 47 H 5.841745 9.677717 11.461560 3.490392 8.904959 48 H 4.841542 7.667885 9.824844 3.492912 7.224390 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436641 23 C 5.068376 5.084472 2.796288 5.178002 6.524048 24 C 4.936318 5.562498 7.038337 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696806 8.332072 6.600566 4.727167 27 C 5.215389 5.817240 7.052336 5.366754 4.118163 28 C 7.356755 7.825351 9.435240 7.674178 5.974062 29 C 6.577240 7.084486 8.321763 6.637841 5.503194 30 C 7.538502 7.999584 9.435858 7.695193 6.303438 31 C 8.912709 9.321945 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912436 6.384237 5.611315 43 H 4.945783 5.447440 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352773 6.869955 8.599343 6.909106 4.857627 46 H 4.561164 5.220555 6.206722 4.603938 3.709168 47 H 8.296817 8.726545 10.419208 8.650242 6.871338 48 H 7.040628 7.519371 8.571970 6.966049 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287336 6.818532 4.491423 4.968082 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159367 25 C 4.869840 4.320258 7.246766 5.536081 5.045456 26 C 9.122216 9.148238 2.509675 10.487171 10.513425 27 C 8.110650 7.571618 2.480084 9.410856 8.942286 28 C 10.317352 10.141867 3.778320 11.674591 11.519789 29 C 9.431092 8.739454 3.759510 10.714059 10.099494 30 C 10.461350 9.964246 4.270470 11.783223 11.337535 31 C 11.806497 11.181525 5.699103 13.113765 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618189 5.466190 5.743632 34 H 2.891706 4.126895 4.774081 4.169122 5.121119 35 H 4.555606 3.838193 4.085089 5.574611 4.989626 36 H 3.359767 2.996230 5.340807 4.140536 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662455 4.779954 7.091264 4.347832 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580148 44 H 5.756533 4.869186 7.952468 6.317574 5.499395 45 H 9.245045 9.539784 2.743337 10.612903 10.879465 46 H 7.347861 6.611945 2.666417 8.602736 7.970697 47 H 11.248743 11.171924 4.654449 12.614968 12.548751 48 H 9.771331 8.822309 4.627364 10.999176 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812727 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589198 7.940996 0.000000 26 C 8.862137 3.026626 11.096589 1.402549 9.064181 27 C 7.970233 3.773518 9.753598 1.402124 7.743835 28 C 9.899354 4.409307 12.200115 2.423994 9.888168 29 C 9.106643 4.955321 10.987199 2.424555 8.688603 30 C 10.014692 5.216017 12.155833 2.801069 9.721310 31 C 11.241152 6.621022 13.425779 4.229721 10.797867 32 H 4.930325 4.212155 4.836414 5.685531 6.023367 33 H 3.204257 3.815494 6.126466 4.642679 3.869750 34 H 2.645209 4.589948 5.111002 6.037924 4.133856 35 H 6.389544 4.861605 5.729213 4.885453 6.511149 36 H 6.128663 5.779459 4.317199 6.388265 6.558665 37 H 6.990751 4.636524 5.931933 5.352014 7.578437 38 H 3.677785 5.656136 5.121141 5.612102 3.142318 39 H 4.678437 7.270163 3.372959 7.412483 4.269611 40 H 4.999992 8.506778 2.161903 9.977062 6.282069 41 H 5.756055 9.426843 2.144175 9.832055 5.514582 42 H 1.081217 6.932733 5.129924 8.201119 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461400 44 H 3.133818 8.477069 6.176577 8.506080 1.081399 45 H 9.018554 2.730277 11.340667 2.164136 9.447433 46 H 7.359780 4.036575 8.847550 2.145799 7.026629 47 H 10.755745 5.070228 13.190914 3.407444 10.804862 48 H 9.430171 5.897187 11.140176 3.408207 8.785242 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805282 6.136965 8.072391 7.515527 8.387993 33 H 5.722981 4.951012 6.823963 6.188683 7.029330 34 H 7.064716 6.497798 8.284422 7.805252 8.616549 35 H 6.221859 4.672651 7.160942 5.858505 7.009833 36 H 7.681653 6.353255 8.739102 7.592277 8.704865 37 H 6.510067 5.542087 7.606032 6.792124 7.733712 38 H 6.935830 5.266484 7.790151 6.342430 7.536056 39 H 8.799230 7.013723 9.684898 8.089073 9.373511 40 H 11.144193 10.235123 12.380564 11.565751 12.578988 41 H 11.211400 9.484437 12.144831 10.563667 11.854744 42 H 9.182157 8.519792 10.299921 9.712263 10.545989 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628440 8.158885 10.340774 8.982230 10.048087 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346564 3.260658 0.000000 34 H 9.978162 2.602797 1.779958 0.000000 35 H 8.251234 3.058822 4.252121 4.736963 0.000000 36 H 9.983279 2.498965 4.712835 4.525490 1.776459 37 H 9.042133 2.476301 4.854054 4.871675 1.774444 38 H 8.703382 4.031756 2.589334 3.459932 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528863 40 H 13.936278 4.492661 6.144198 4.648945 6.446966 41 H 12.999041 5.794676 6.597299 6.122058 5.549822 42 H 11.818813 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654395 5.370170 5.918749 44 H 11.027734 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837420 5.915370 7.075636 6.690405 46 H 4.597038 5.568310 4.474394 5.998665 3.809678 47 H 2.673509 8.950712 7.707114 9.120077 8.182329 48 H 2.674384 8.044786 6.687161 8.335639 6.072892 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392517 7.163948 4.507652 5.346110 4.635668 43 H 6.816072 5.598822 6.649546 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098189 45 H 7.995460 6.727377 7.455577 9.302913 11.180913 46 H 5.518129 4.924117 4.365764 5.997846 9.479416 47 H 9.726743 8.522584 8.816979 10.741554 13.283000 48 H 7.835569 7.201563 6.436674 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283883 0.000000 45 H 11.649226 9.215885 2.257404 10.094272 0.000000 46 H 8.466181 7.973199 4.789499 7.416661 4.295727 47 H 13.195574 11.109031 4.704658 11.264509 2.453955 48 H 10.508270 10.125071 6.341307 8.960130 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472225616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1630 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 811 235. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000002519 -0.000001693 2 9 0.000000350 -0.000001849 -0.000000398 3 9 -0.000000222 0.000001115 0.000000329 4 8 -0.000000254 0.000001197 0.000000514 5 7 0.000000141 -0.000000851 0.000002390 6 7 0.000000141 -0.000000190 -0.000001189 7 7 -0.000000197 0.000000309 0.000003122 8 7 0.000000042 -0.000000803 0.000004323 9 7 -0.000000301 0.000001969 -0.000000615 10 6 0.000000016 0.000000089 0.000000131 11 6 0.000000129 -0.000000326 -0.000001280 12 6 0.000000137 -0.000001049 0.000001146 13 6 -0.000000074 0.000000335 0.000000187 14 6 -0.000000079 0.000000861 -0.000002234 15 6 0.000000232 -0.000000848 -0.000001359 16 6 0.000000188 -0.000000651 0.000000116 17 6 -0.000000352 0.000001580 0.000000441 18 6 0.000000235 -0.000000941 -0.000001368 19 6 0.000000061 -0.000000404 0.000000016 20 6 -0.000000326 0.000001876 0.000000532 21 6 0.000000116 -0.000001444 0.000003273 22 6 0.000000505 -0.000002244 -0.000001711 23 6 -0.000000214 0.000000875 0.000000210 24 6 0.000000072 -0.000000360 -0.000001228 25 6 -0.000000255 0.000000178 0.000004308 26 6 0.000000220 -0.000001068 -0.000001461 27 6 -0.000000135 0.000000956 -0.000000769 28 6 0.000000164 -0.000000465 -0.000001324 29 6 -0.000000281 0.000001559 -0.000000618 30 6 -0.000000096 0.000000861 -0.000000919 31 6 -0.000000346 0.000001415 -0.000000677 32 1 0.000000248 -0.000001090 -0.000001592 33 1 0.000000185 -0.000001184 0.000001160 34 1 0.000000339 -0.000002009 0.000000841 35 1 -0.000000234 0.000001642 -0.000001948 36 1 -0.000000161 0.000001249 -0.000002207 37 1 0.000000019 0.000000565 -0.000003249 38 1 -0.000000294 0.000001210 0.000001497 39 1 -0.000000477 0.000002341 0.000000686 40 1 0.000000218 -0.000001177 -0.000000197 41 1 -0.000000570 0.000002836 0.000000774 42 1 0.000000328 -0.000002425 0.000003011 43 1 0.000000645 -0.000003048 -0.000001801 44 1 -0.000000375 0.000000950 0.000005013 45 1 0.000000466 -0.000002080 -0.000001781 46 1 -0.000000252 0.000001507 -0.000000596 47 1 0.000000251 -0.000001028 -0.000001494 48 1 -0.000000478 0.000002578 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001363 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 0.000000025 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 1.68D-11 DEPred=-2.73D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.34423078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66703 0.33297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 -0.00000 0.00000 1.96887 A17 1.85554 0.00000 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1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 -0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 -0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 -0.00000 0.00000 0.00000 2.08240 A40 2.04264 0.00000 0.00000 -0.00000 0.00000 2.04264 A41 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 0.00000 2.13385 A43 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 -0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 -0.00000 -0.00000 0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 -0.00000 0.00000 2.11089 A50 2.12350 -0.00000 -0.00000 0.00000 -0.00000 2.12350 A51 2.06701 0.00000 -0.00000 0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 0.00000 2.12187 A53 2.09431 -0.00000 -0.00000 0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 -0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 -0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 -0.00000 -0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 0.00000 2.10082 A75 2.09120 -0.00000 -0.00000 0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 -0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 -0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 0.00000 2.09222 A82 2.09450 -0.00000 -0.00000 0.00000 -0.00000 2.09450 A83 2.09647 0.00000 -0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 0.00000 -0.00000 0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 -0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 -0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 -0.00000 -0.00000 -0.00000 3.13353 D5 -2.80512 -0.00000 -0.00000 0.00000 -0.00000 -2.80512 D6 -0.72511 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-0.00000 -3.06273 D43 1.13601 0.00000 -0.00000 0.00000 -0.00000 1.13601 D44 -0.96493 0.00000 -0.00000 -0.00000 -0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 -0.00000 0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 0.00000 0.05564 D50 1.13172 0.00000 -0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 -0.00000 0.00000 -0.98097 D53 2.16579 -0.00000 0.00000 -0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 -0.00000 0.00000 1.12586 D55 -0.97615 0.00000 0.00000 -0.00000 0.00000 -0.97615 D56 -3.06591 0.00000 0.00000 -0.00000 0.00000 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00000 0.00000 -1.06801 D58 3.11317 -0.00000 0.00000 -0.00000 0.00000 3.11317 D59 1.02340 -0.00000 0.00000 -0.00000 0.00000 1.02340 D60 -3.11751 0.00000 0.00000 -0.00000 0.00000 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0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 -0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 0.00000 0.00000 3.13244 D84 -0.00808 -0.00000 -0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D87 3.13919 -0.00000 -0.00000 0.00000 -0.00000 3.13919 D88 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04984 0.00000 0.00001 0.00000 0.00001 -3.04983 D90 0.09230 0.00000 0.00001 0.00000 0.00001 0.09231 D91 0.09599 0.00000 0.00001 0.00000 0.00001 0.09600 D92 -3.04506 0.00000 0.00001 0.00000 0.00001 -3.04505 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 -0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.450754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706911 2.571204 2 9 0 -3.564565 -1.105313 1.741171 3 9 0 -7.000138 -1.093521 -1.430080 4 8 0 -0.861770 0.275484 -1.258433 5 7 0 -2.122302 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818827 2.733224 -0.392180 8 7 0 -3.501154 3.733173 0.724254 9 7 0 8.640339 0.951417 -1.672328 10 6 0 -1.551566 -0.214002 -0.138220 11 6 0 -0.886396 -1.566805 0.263279 12 6 0 -1.423456 0.801866 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802940 -2.518189 -0.931498 15 6 0 0.476647 -1.387762 0.874397 16 6 0 -3.962204 -0.885174 0.468908 17 6 0 -3.505774 -0.253414 -1.770220 18 6 0 2.647600 -0.971233 1.061108 19 6 0 -5.297948 -1.106802 0.179772 20 6 0 -4.837868 -0.462828 -2.111784 21 6 0 -3.127353 2.640804 1.370092 22 6 0 2.399824 -1.308857 2.368513 23 6 0 -5.713307 -0.886413 -1.124683 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675509 3.740231 -0.346810 26 6 0 5.121649 -0.596146 1.253087 27 6 0 4.007545 -0.140621 -0.839273 28 6 0 6.330159 -0.206262 0.701557 29 6 0 5.211346 0.250905 -1.402122 30 6 0 6.381969 0.221141 -0.632894 31 6 0 7.627024 0.623695 -1.206337 32 1 0 -1.531041 -2.011385 1.027986 33 1 0 -0.364666 1.030350 1.166965 34 1 0 -1.837364 0.404579 1.946595 35 1 0 -0.144505 -2.104961 -1.696928 36 1 0 -1.792995 -2.678370 -1.366034 37 1 0 -0.405638 -3.485386 -0.613005 38 1 0 -1.054406 1.230725 -1.320757 39 1 0 -2.797410 0.069853 -2.524665 40 1 0 -5.986399 -1.439285 0.947412 41 1 0 -5.196564 -0.303452 -3.122336 42 1 0 -3.541981 2.262167 2.294077 43 1 0 3.082639 -1.341130 3.205488 44 1 0 -2.695529 4.502742 -1.113359 45 1 0 5.102667 -0.932004 2.284628 46 1 0 3.095834 -0.119924 -1.425685 47 1 0 7.237116 -0.232957 1.296016 48 1 0 5.251786 0.581286 -2.434660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432685 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065155 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802165 7 N 5.923244 4.725797 6.524354 2.776119 1.349364 8 N 7.145675 4.944602 6.338849 4.780482 2.188135 9 N 9.346871 12.839072 15.775454 9.535107 11.078650 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662769 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094624 6.378363 2.813353 5.019602 15 C 1.747746 4.142761 7.829400 3.017734 4.299699 16 C 5.223073 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250716 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946705 3.789755 6.065031 4.199613 1.341273 22 C 1.711199 6.000743 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182872 6.602918 25 C 7.064436 5.350643 6.575792 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547425 7.725023 27 C 4.970870 8.057678 11.064636 4.905005 6.688813 28 C 6.075239 9.989727 13.528781 7.469771 8.744364 29 C 6.288261 9.419991 12.285300 6.074865 7.840377 30 C 6.762082 10.311605 13.470139 7.270902 8.800206 31 C 8.186766 11.701663 14.729316 8.496092 10.037666 32 H 2.769123 2.337695 6.065936 3.302333 4.099991 33 H 3.271453 3.889745 7.435385 2.588338 2.072547 34 H 3.395938 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951427 6.934979 2.524533 5.185750 36 H 4.785603 3.907390 5.443362 3.099035 5.164637 37 H 3.825302 4.602794 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412644 6.090060 4.873477 2.130943 43 H 2.446807 6.810665 11.100099 6.172390 6.682424 44 H 7.999586 6.352468 7.067399 4.610144 3.128699 45 H 4.432395 8.685982 12.661083 7.041720 7.965050 46 H 4.899611 7.440489 10.142809 3.980823 6.039765 47 H 6.775534 10.845989 14.521418 8.507390 9.647212 48 H 7.111893 9.900012 12.406603 6.233185 8.151592 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954657 2.253119 0.000000 9 N 7.606857 10.686803 12.684542 0.000000 10 C 3.225044 2.970196 4.486083 10.372396 0.000000 11 C 2.493216 4.448518 5.927835 10.042246 1.560042 12 C 3.574492 2.424895 3.605097 10.418725 1.545763 13 C 4.665271 3.410805 4.381637 11.814029 1.533405 14 C 3.019227 5.375893 7.007239 10.087741 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648322 12.914412 2.574927 17 C 5.491363 3.696592 4.702690 12.206115 2.546351 18 C 1.376179 5.981975 7.749328 6.861572 4.432243 19 C 6.845840 5.213176 5.191366 14.210643 3.864400 20 C 6.826389 4.720847 5.237971 13.559324 3.841438 21 C 6.047899 2.196903 1.322916 12.271467 3.592774 22 C 2.313636 6.461955 7.933926 7.770538 4.805819 23 C 7.388279 5.367058 5.445435 14.481183 4.329588 24 C 2.452006 6.698598 8.599575 5.392198 5.541385 25 C 6.393921 1.322884 1.352374 11.729573 4.116152 26 C 3.740934 7.871583 9.663094 4.830547 6.827413 27 C 2.827273 6.511950 8.592524 4.832112 5.603622 28 C 4.874852 8.731713 10.591241 3.508915 7.926340 29 C 4.211898 7.523645 9.620567 3.510231 6.895691 30 C 5.068025 8.580302 10.576027 2.591130 7.960844 31 C 6.462642 9.712727 11.714622 1.162478 9.278422 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442348 2.158854 34 H 4.052692 3.300425 3.916868 11.098553 2.193349 35 H 2.786644 5.283347 7.156328 9.301372 2.825795 36 H 4.056748 5.498583 6.956652 11.050955 2.763861 37 H 3.253734 6.380986 7.967313 10.130996 3.498647 38 H 3.779311 1.924603 4.053503 9.705137 1.932045 39 H 5.262973 3.549460 4.946781 11.503292 2.706995 40 H 7.578354 6.047561 5.742871 15.050580 4.727331 41 H 7.568411 5.299458 5.827950 13.969148 4.711577 42 H 6.398521 3.226009 2.151714 12.878640 4.001155 43 H 3.357428 7.319014 8.674757 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892277 4.950477 45 H 4.104282 8.276852 9.910821 5.632042 7.117902 46 H 2.445609 5.776027 7.936551 5.652445 4.823354 47 H 5.841744 9.677725 11.461569 3.490392 8.904961 48 H 4.841543 7.667864 9.824820 3.492912 7.224384 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440618 5.902383 4.274316 2.218421 19 C 4.436256 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428064 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562496 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696810 8.332073 6.600562 4.727167 27 C 5.215389 5.817230 7.052333 5.366759 4.118163 28 C 7.356754 7.825353 9.435241 7.674176 5.974062 29 C 6.577240 7.084476 8.321760 6.637846 5.503194 30 C 7.538502 7.999580 9.435857 7.695195 6.303438 31 C 8.912709 9.321940 10.734795 9.000626 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624589 5.710977 3.426277 5.385978 7.023882 42 H 5.083041 2.871313 3.912437 6.384238 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869964 8.599346 6.909099 4.857625 46 H 4.561165 5.220539 6.206717 4.603948 3.709169 47 H 8.296816 8.726550 10.419210 8.650238 6.871338 48 H 7.040629 7.519357 8.571965 6.966058 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287337 6.818531 4.491424 4.968083 22 C 6.653074 7.288289 1.372841 8.005442 8.554122 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910815 7.791058 1.469612 9.261214 9.159366 25 C 4.869841 4.320259 7.246765 5.536081 5.045457 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110647 7.571615 2.480084 9.410853 8.942284 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431089 8.739451 3.759510 10.714056 10.099492 30 C 10.461349 9.964245 4.270470 11.783222 11.337534 31 C 11.806495 11.181524 5.699102 13.113764 12.544875 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121119 35 H 4.555607 3.838193 4.085088 5.574612 4.989626 36 H 3.359767 2.996229 5.340807 4.140536 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662456 4.779955 7.091263 4.347834 5.340088 43 H 7.571432 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869187 7.952467 6.317575 5.499396 45 H 9.245048 9.539786 2.743336 10.612905 10.879467 46 H 7.347856 6.611940 2.666417 8.602732 7.970693 47 H 11.248745 11.171925 4.654449 12.614969 12.548752 48 H 9.771327 8.822305 4.627364 10.999172 10.148672 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812724 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589198 7.940993 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064187 27 C 7.970219 3.773518 9.753596 1.402124 7.743820 28 C 9.899356 4.409307 12.200116 2.423994 9.888171 29 C 9.106629 4.955321 10.987197 2.424555 8.688588 30 C 10.014686 5.216016 12.155832 2.801069 9.721304 31 C 11.241145 6.621022 13.425778 4.229721 10.797859 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815496 6.126466 4.642676 3.869750 34 H 2.645209 4.589949 5.111002 6.037922 4.133856 35 H 6.389544 4.861604 5.729213 4.885453 6.511149 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352016 7.578437 38 H 3.677785 5.656138 5.121140 5.612101 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999993 8.506778 2.161903 9.977062 6.282069 41 H 5.756056 9.426843 2.144175 9.832054 5.514584 42 H 1.081217 6.932734 5.129925 8.201116 3.147972 43 H 7.601873 1.080651 9.814572 2.947166 8.461402 44 H 3.133818 8.477071 6.176577 8.506077 1.081399 45 H 9.018567 2.730278 11.340669 2.164135 9.447447 46 H 7.359759 4.036574 8.847546 2.145799 7.026604 47 H 10.755753 5.070228 13.190915 3.407444 10.804871 48 H 9.430150 5.897186 11.140173 3.408207 8.785218 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722985 4.951000 6.823965 6.188672 7.029325 34 H 7.064719 6.497789 8.284423 7.805244 8.616545 35 H 6.221855 4.672657 7.160939 5.858511 7.009834 36 H 7.681650 6.353260 8.739100 7.592281 8.704866 37 H 6.510062 5.542096 7.606029 6.792133 7.733715 38 H 6.935833 5.266476 7.790153 6.342422 7.536053 39 H 8.799231 7.013720 9.684899 8.089070 9.373510 40 H 11.144193 10.235121 12.380565 11.565748 12.578987 41 H 11.211401 9.484435 12.144832 10.563665 11.854744 42 H 9.182162 8.519779 10.299923 9.712250 10.545983 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628447 8.158869 10.340777 8.982214 10.048081 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346559 3.260658 0.000000 34 H 9.978157 2.602797 1.779958 0.000000 35 H 8.251236 3.058822 4.252120 4.736963 0.000000 36 H 9.983280 2.498965 4.712835 4.525490 1.776459 37 H 9.042137 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589335 3.459933 3.477963 39 H 10.522051 4.307734 4.524260 4.585401 3.528863 40 H 13.936276 4.492661 6.144199 4.648945 6.446967 41 H 12.999040 5.794676 6.597300 6.122058 5.549822 42 H 11.818806 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654397 5.370171 5.918748 44 H 11.027726 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837418 5.915381 7.075644 6.690398 46 H 4.597038 5.568312 4.474375 5.998651 3.809690 47 H 2.673509 8.950711 7.707120 9.120082 8.182325 48 H 2.674384 8.044788 6.687145 8.335627 6.072901 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346112 4.635670 43 H 6.816072 5.598821 6.649548 8.330697 9.346443 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995453 6.727366 7.455585 9.302915 11.180915 46 H 5.518139 4.924133 4.365748 5.997841 9.479413 47 H 9.726739 8.522578 8.816984 10.741556 13.283001 48 H 7.835577 7.201576 6.436662 8.065930 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778465 4.165007 9.283885 0.000000 45 H 11.649227 9.215897 2.257406 10.094287 0.000000 46 H 8.466178 7.973179 4.789497 7.416635 4.295727 47 H 13.195575 11.109038 4.704659 11.264518 2.453955 48 H 10.508267 10.125052 6.341306 8.960104 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472989941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3192 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000547 -0.000002523 -0.000001704 2 9 0.000000365 -0.000001856 -0.000000364 3 9 -0.000000232 0.000001114 0.000000320 4 8 -0.000000244 0.000001199 0.000000523 5 7 0.000000106 -0.000000836 0.000002442 6 7 0.000000108 -0.000000198 -0.000001182 7 7 -0.000000198 0.000000290 0.000003130 8 7 -0.000000001 -0.000000849 0.000004348 9 7 -0.000000370 0.000001938 -0.000000586 10 6 -0.000000019 0.000000066 0.000000147 11 6 0.000000110 -0.000000313 -0.000001286 12 6 0.000000146 -0.000001069 0.000001137 13 6 -0.000000078 0.000000326 0.000000225 14 6 -0.000000082 0.000000866 -0.000002225 15 6 0.000000222 -0.000000848 -0.000001382 16 6 0.000000160 -0.000000635 0.000000007 17 6 -0.000000331 0.000001583 0.000000474 18 6 0.000000261 -0.000000951 -0.000001357 19 6 0.000000066 -0.000000400 -0.000000010 20 6 -0.000000357 0.000001871 0.000000529 21 6 0.000000149 -0.000001463 0.000003259 22 6 0.000000498 -0.000002233 -0.000001691 23 6 -0.000000186 0.000000864 0.000000276 24 6 0.000000088 -0.000000362 -0.000001210 25 6 -0.000000218 0.000000228 0.000004277 26 6 0.000000198 -0.000001056 -0.000001462 27 6 -0.000000168 0.000000932 -0.000000749 28 6 0.000000131 -0.000000496 -0.000001200 29 6 -0.000000377 0.000001544 -0.000000690 30 6 -0.000000178 0.000000824 -0.000000865 31 6 -0.000000061 0.000001517 -0.000000809 32 1 0.000000255 -0.000001089 -0.000001595 33 1 0.000000183 -0.000001178 0.000001160 34 1 0.000000345 -0.000002002 0.000000835 35 1 -0.000000233 0.000001640 -0.000001951 36 1 -0.000000157 0.000001249 -0.000002205 37 1 0.000000022 0.000000564 -0.000003253 38 1 -0.000000288 0.000001223 0.000001491 39 1 -0.000000477 0.000002348 0.000000679 40 1 0.000000230 -0.000001178 -0.000000203 41 1 -0.000000571 0.000002842 0.000000764 42 1 0.000000338 -0.000002413 0.000002979 43 1 0.000000643 -0.000003043 -0.000001804 44 1 -0.000000380 0.000000962 0.000005009 45 1 0.000000468 -0.000002051 -0.000001782 46 1 -0.000000246 0.000001489 -0.000000609 47 1 0.000000274 -0.000001002 -0.000001488 48 1 -0.000000460 0.000002565 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005009 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000020 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= 0.00D+00 DEPred=-4.45D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.79910557D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 -0.00000 0.00000 0.00000 0.00000 2.08240 A40 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0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.573425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706902 2.571202 2 9 0 -3.564566 -1.105325 1.741166 3 9 0 -7.000135 -1.093520 -1.430089 4 8 0 -0.861770 0.275497 -1.258426 5 7 0 -2.122310 2.034144 0.721374 6 7 0 1.547176 -1.025369 0.236485 7 7 0 -1.818834 2.733230 -0.392162 8 7 0 -3.501170 3.733165 0.724269 9 7 0 8.640347 0.951391 -1.672337 10 6 0 -1.551567 -0.213997 -0.138217 11 6 0 -0.886394 -1.566802 0.263276 12 6 0 -1.423462 0.801865 1.019797 13 6 0 -3.028293 -0.454896 -0.473745 14 6 0 -0.802937 -2.518179 -0.931507 15 6 0 0.476649 -1.387759 0.874394 16 6 0 -3.962204 -0.885179 0.468904 17 6 0 -3.505772 -0.253404 -1.770219 18 6 0 2.647602 -0.971229 1.061106 19 6 0 -5.297947 -1.106808 0.179764 20 6 0 -4.837866 -0.462818 -2.111787 21 6 0 -3.127367 2.640794 1.370103 22 6 0 2.399823 -1.308848 2.368512 23 6 0 -5.713305 -0.886412 -1.124689 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675519 3.740233 -0.346790 26 6 0 5.121645 -0.596110 1.253097 27 6 0 4.007556 -0.140663 -0.839288 28 6 0 6.330156 -0.206233 0.701565 29 6 0 5.211358 0.250856 -1.402139 30 6 0 6.381975 0.221127 -0.632900 31 6 0 7.627031 0.623675 -1.206344 32 1 0 -1.531037 -2.011386 1.027980 33 1 0 -0.364672 1.030351 1.166976 34 1 0 -1.837369 0.404572 1.946601 35 1 0 -0.144504 -2.104944 -1.696936 36 1 0 -1.792991 -2.678362 -1.366042 37 1 0 -0.405629 -3.485376 -0.613019 38 1 0 -1.054407 1.230738 -1.320744 39 1 0 -2.797409 0.069870 -2.524662 40 1 0 -5.986398 -1.439298 0.947402 41 1 0 -5.196560 -0.303436 -3.122338 42 1 0 -3.541999 2.262150 2.294084 43 1 0 3.082638 -1.341122 3.205488 44 1 0 -2.695539 4.502748 -1.113336 45 1 0 5.102657 -0.931932 2.284649 46 1 0 3.095850 -0.119993 -1.425709 47 1 0 7.237109 -0.232899 1.296033 48 1 0 5.251805 0.581205 -2.434687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602952 4.267239 6.291518 0.000000 5 N 5.065146 3.602269 6.180959 2.932816 0.000000 6 N 2.560107 5.329199 8.708538 3.119300 4.802173 7 N 5.923234 4.725799 6.524354 2.776119 1.349364 8 N 7.145667 4.944602 6.338841 4.780479 2.188135 9 N 9.346872 12.839081 15.775457 9.535114 11.078673 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662761 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369911 4.134969 2.417233 2.905931 14 C 3.915661 4.094623 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829401 3.017732 4.299700 16 C 5.223071 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654433 18 C 2.535797 6.250719 9.964930 4.387510 5.647985 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133118 4.651437 21 C 5.946698 3.789754 6.065023 4.199610 1.341273 22 C 1.711199 6.000744 10.140757 5.128628 5.859893 23 C 7.488704 3.588611 1.338692 4.990521 4.983256 24 C 3.976587 7.628526 11.122763 5.182874 6.602928 25 C 7.064427 5.350644 6.575789 4.015615 2.087523 26 C 4.701110 8.714802 12.425154 6.547420 7.725014 27 C 4.970870 8.057689 11.064640 4.905019 6.688850 28 C 6.075239 9.989728 13.528780 7.469768 8.744362 29 C 6.288261 9.420002 12.285304 6.074879 7.840415 30 C 6.762083 10.311612 13.470141 7.270907 8.800225 31 C 8.186767 11.701671 14.729318 8.496099 10.037688 32 H 2.769124 2.337695 6.065939 3.302334 4.099991 33 H 3.271444 3.889746 7.435384 2.588337 2.072547 34 H 3.395931 2.303303 6.348265 3.352709 2.058610 35 H 4.378575 4.951425 6.934974 2.524532 5.185749 36 H 4.785606 3.907386 5.443361 3.099038 5.164637 37 H 3.825309 4.602794 7.062301 3.843017 5.932344 38 H 5.198604 4.597106 6.384811 0.976462 2.440518 39 H 6.457116 4.490757 4.496051 2.322139 3.853684 40 H 6.932520 2.570383 2.607622 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448800 42 H 5.850971 3.412641 6.090049 4.873474 2.130944 43 H 2.446807 6.810665 11.100099 6.172386 6.682419 44 H 7.999576 6.352470 7.067397 4.610143 3.128699 45 H 4.432395 8.685977 12.661081 7.041709 7.965022 46 H 4.899612 7.440506 10.142815 3.980849 6.039824 47 H 6.775534 10.845987 14.521416 8.507383 9.647198 48 H 7.111894 9.900027 12.406609 6.233205 8.151645 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954666 2.253119 0.000000 9 N 7.606857 10.686827 12.684574 0.000000 10 C 3.225048 2.970197 4.486081 10.372404 0.000000 11 C 2.493216 4.448518 5.927834 10.042245 1.560042 12 C 3.574500 2.424895 3.605098 10.418742 1.545763 13 C 4.665273 3.410806 4.381633 11.814035 1.533404 14 C 3.019224 5.375894 7.007236 10.087733 2.549315 15 C 1.297799 4.884256 6.486096 8.865858 2.552794 16 C 5.516061 4.292826 4.648318 12.914418 2.574927 17 C 5.491364 3.696591 4.702682 12.206119 2.546351 18 C 1.376179 5.981977 7.749334 6.861573 4.432245 19 C 6.845842 5.213177 5.191361 14.210648 3.864400 20 C 6.826390 4.720846 5.237961 13.559326 3.841438 21 C 6.047908 2.196903 1.322916 12.271497 3.592772 22 C 2.313635 6.461949 7.933925 7.770540 4.805817 23 C 7.388280 5.367058 5.445427 14.481187 4.329588 24 C 2.452006 6.698607 8.599589 5.392199 5.541388 25 C 6.393929 1.322884 1.352374 11.729601 4.116152 26 C 3.740935 7.871571 9.663085 4.830547 6.827410 27 C 2.827272 6.511989 8.592568 4.832112 5.603635 28 C 4.874853 8.731708 10.591240 3.508915 7.926339 29 C 4.211897 7.523685 9.620615 3.510231 6.895705 30 C 5.068025 8.580320 10.576052 2.591131 7.960850 31 C 6.462643 9.712749 11.714652 1.162478 9.278430 32 H 3.327776 4.960949 6.080587 10.932833 2.142672 33 H 2.957526 2.728607 4.163990 9.442368 2.158854 34 H 4.052700 3.300425 3.916869 11.098570 2.193349 35 H 2.786643 5.283346 7.156323 9.301366 2.825794 36 H 4.056746 5.498585 6.956648 11.050949 2.763862 37 H 3.253726 6.380986 7.967311 10.130979 3.498647 38 H 3.779314 1.924603 4.053501 9.705149 1.932045 39 H 5.262974 3.549458 4.946773 11.503295 2.706995 40 H 7.578355 6.047563 5.742867 15.050585 4.727331 41 H 7.568412 5.299456 5.827940 13.969148 4.711577 42 H 6.398531 3.226009 2.151714 12.878670 4.001152 43 H 3.357428 7.319007 8.674755 7.741894 5.824657 44 H 7.098079 2.102355 2.148974 11.892306 4.950477 45 H 4.104285 8.276821 9.910790 5.632042 7.117894 46 H 2.445606 5.776091 7.936618 5.652445 4.823376 47 H 5.841745 9.677707 11.461554 3.490393 8.904956 48 H 4.841541 7.667924 9.824888 3.492912 7.224402 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529571 3.900683 3.069021 0.000000 15 C 1.504463 2.902760 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637829 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274316 2.218422 19 C 4.436256 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802540 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604565 6.108632 5.428065 22 C 3.911239 4.570739 6.186445 4.755027 2.436640 23 C 5.068377 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562505 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696804 8.332071 6.600569 4.727168 27 C 5.215388 5.817260 7.052342 5.366743 4.118162 28 C 7.356755 7.825351 9.435240 7.674180 5.974063 29 C 6.577238 7.084505 8.321769 6.637830 5.503193 30 C 7.538502 7.999594 9.435861 7.695188 6.303438 31 C 8.912709 9.321957 10.734801 9.000619 7.713839 32 H 1.094529 2.815320 2.630516 2.150944 2.107915 33 H 2.798941 1.093116 3.463062 4.145814 2.576952 34 H 2.761205 1.090013 2.831088 4.230370 3.117171 35 H 2.163891 4.179223 3.540493 1.090952 2.740789 36 H 2.170751 4.235654 2.695546 1.093017 3.440418 37 H 2.163321 4.699203 4.010183 1.093050 2.718605 38 H 3.219251 2.407959 2.730384 3.777449 3.744234 39 H 3.755431 3.871270 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618056 6.463665 41 H 5.624589 5.710976 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912431 6.384234 5.611317 43 H 4.945782 5.447437 7.187880 5.796368 3.496763 44 H 6.481319 4.457014 5.009794 7.273818 6.979392 45 H 6.352775 6.869944 8.599340 6.909115 4.857628 46 H 4.561162 5.220584 6.206732 4.603919 3.709167 47 H 8.296817 8.726541 10.419206 8.650246 6.871339 48 H 7.040626 7.519397 8.571978 6.966033 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733844 4.287330 6.818537 4.491418 4.968075 22 C 6.653074 7.288287 1.372840 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159367 25 C 4.869840 4.320255 7.246769 5.536081 5.045453 26 C 9.122216 9.148236 2.509675 10.487171 10.513423 27 C 8.110656 7.571622 2.480084 9.410860 8.942289 28 C 10.317353 10.141866 3.778320 11.674592 11.519787 29 C 9.431098 8.739458 3.759510 10.714064 10.099496 30 C 10.461354 9.964248 4.270471 11.783226 11.337536 31 C 11.806501 11.181527 5.699103 13.113769 12.544878 32 H 2.737057 3.849676 4.306280 3.965771 4.815736 33 H 4.135068 4.487945 3.618194 5.466190 5.743631 34 H 2.891707 4.126895 4.774085 4.169122 5.121119 35 H 4.555603 3.838189 4.085090 5.574608 4.989621 36 H 3.359765 2.996232 5.340807 4.140534 3.838754 37 H 4.536608 4.625543 4.294863 5.497351 5.570178 38 H 4.016868 2.900672 4.922066 5.071812 4.220005 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662450 4.779947 7.091271 4.347825 5.340077 43 H 7.571431 8.327542 2.219110 8.913143 9.580147 44 H 5.756534 4.869184 7.952470 6.317575 5.499393 45 H 9.245043 9.539781 2.743337 10.612902 10.879463 46 H 7.347870 6.611952 2.666417 8.602743 7.970702 47 H 11.248742 11.171921 4.654449 12.614967 12.548749 48 H 9.771339 8.822315 4.627364 10.999182 10.148680 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035101 8.843289 0.000000 24 C 7.812737 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589196 7.941004 0.000000 26 C 8.862135 3.026625 11.096589 1.402549 9.064175 27 C 7.970260 3.773519 9.753601 1.402124 7.743863 28 C 9.899357 4.409307 12.200115 2.423994 9.888166 29 C 9.106672 4.955322 10.987202 2.424555 8.688633 30 C 10.014709 5.216017 12.155834 2.801070 9.721326 31 C 11.241172 6.621023 13.425781 4.229721 10.797885 32 H 4.930324 4.212155 4.836415 5.685530 6.023367 33 H 3.204258 3.815492 6.126465 4.642687 3.869749 34 H 2.645209 4.589948 5.111002 6.037931 4.133856 35 H 6.389541 4.861609 5.729208 4.885452 6.511146 36 H 6.128660 5.779460 4.317198 6.388264 6.558666 37 H 6.990750 4.636525 5.931934 5.352007 7.578437 38 H 3.677782 5.656131 5.121142 5.612104 3.142317 39 H 4.678431 7.270161 3.372959 7.412483 4.269607 40 H 4.999988 8.506778 2.161903 9.977064 6.282069 41 H 5.756047 9.426841 2.144175 9.832054 5.514578 42 H 1.081217 6.932735 5.129915 8.201130 3.147973 43 H 7.601872 1.080651 9.814571 2.947166 8.461396 44 H 3.133819 8.477065 6.176576 8.506087 1.081399 45 H 9.018540 2.730276 11.340665 2.164136 9.447414 46 H 7.359820 4.036576 8.847555 2.145799 7.026672 47 H 10.755741 5.070227 13.190913 3.407444 10.804853 48 H 9.430210 5.897188 11.140181 3.408207 8.785285 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136963 8.072391 7.515525 8.387992 33 H 5.722977 4.951036 6.823964 6.188706 7.029342 34 H 7.064714 6.497816 8.284423 7.805270 8.616560 35 H 6.221865 4.672640 7.160945 5.858495 7.009830 36 H 7.681657 6.353246 8.739104 7.592268 8.704861 37 H 6.510069 5.542067 7.606031 6.792104 7.733701 38 H 6.935824 5.266499 7.790147 6.342445 7.536062 39 H 8.799227 7.013726 9.684896 8.089076 9.373512 40 H 11.144193 10.235128 12.380565 11.565756 12.578991 41 H 11.211398 9.484439 12.144829 10.563668 11.854744 42 H 9.182158 8.519819 10.299926 9.712292 10.546007 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628433 8.158913 10.340771 8.982261 10.048103 45 H 1.085005 3.403577 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872739 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346578 3.260659 0.000000 34 H 9.978174 2.602799 1.779958 0.000000 35 H 8.251231 3.058822 4.252122 4.736964 0.000000 36 H 9.983275 2.498964 4.712837 4.525490 1.776459 37 H 9.042122 2.476302 4.854055 4.871677 1.774444 38 H 8.703389 4.031756 2.589332 3.459932 3.477962 39 H 10.522054 4.307736 4.524259 4.585400 3.528859 40 H 13.936281 4.492662 6.144199 4.648946 6.446963 41 H 12.999041 5.794678 6.597298 6.122058 5.549818 42 H 11.818834 4.889796 3.589304 2.545015 6.822223 43 H 6.631456 5.145561 4.654392 5.370169 5.918752 44 H 11.027752 6.955232 4.763434 5.186011 7.107037 45 H 4.580329 6.837422 5.915356 7.075626 6.690417 46 H 4.597039 5.568308 4.474430 5.998691 3.809658 47 H 2.673509 8.950712 7.707109 9.120074 8.182336 48 H 2.674384 8.044784 6.687191 8.335663 6.072876 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812849 0.000000 39 H 3.147068 4.691989 2.415592 0.000000 40 H 4.946915 6.145432 6.049638 4.949997 0.000000 41 H 4.506566 6.274906 4.770416 2.500501 4.298466 42 H 6.392513 7.163946 4.507650 5.346104 4.635662 43 H 6.816073 5.598824 6.649540 8.330694 9.346443 44 H 7.242017 8.324911 3.666386 4.653239 7.098190 45 H 7.995469 6.727390 7.455564 9.302909 11.180912 46 H 5.518114 4.924086 4.365791 5.997854 9.479423 47 H 9.726748 8.522589 8.816972 10.741551 13.282999 48 H 7.835555 7.201535 6.436697 8.065940 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217511 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778461 4.165007 9.283878 0.000000 45 H 11.649223 9.215873 2.257401 10.094251 0.000000 46 H 8.466184 7.973237 4.789500 7.416705 4.295727 47 H 13.195571 11.109029 4.704658 11.264498 2.453954 48 H 10.508272 10.125109 6.341309 8.960176 4.958221 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471002182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3388 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000521 -0.000002491 -0.000001757 2 9 0.000000403 -0.000001856 -0.000000328 3 9 -0.000000141 0.000001124 0.000000357 4 8 -0.000000186 0.000001129 0.000000479 5 7 -0.000000053 -0.000000827 0.000002421 6 7 0.000000157 -0.000000140 -0.000001304 7 7 0.000000075 0.000000332 0.000003048 8 7 0.000000019 -0.000000830 0.000004559 9 7 -0.000000271 0.000001984 -0.000000616 10 6 0.000000032 0.000000083 0.000000116 11 6 0.000000061 -0.000000343 -0.000001227 12 6 0.000000166 -0.000001047 0.000001196 13 6 -0.000000086 0.000000332 0.000000178 14 6 -0.000000061 0.000000805 -0.000002280 15 6 0.000000166 -0.000000888 -0.000001266 16 6 -0.000000037 -0.000000667 -0.000000069 17 6 -0.000000329 0.000001566 0.000000501 18 6 0.000000102 -0.000000988 -0.000001393 19 6 0.000000240 -0.000000381 0.000000088 20 6 -0.000000406 0.000001853 0.000000581 21 6 0.000000107 -0.000001403 0.000003286 22 6 0.000000544 -0.000002261 -0.000001566 23 6 -0.000000271 0.000000872 0.000000167 24 6 0.000000172 -0.000000321 -0.000001177 25 6 -0.000000371 0.000000060 0.000004276 26 6 0.000000315 -0.000001083 -0.000001395 27 6 -0.000000154 0.000000992 -0.000000909 28 6 0.000000188 -0.000000474 -0.000001253 29 6 -0.000000260 0.000001570 -0.000000646 30 6 -0.000000089 0.000000868 -0.000000921 31 6 -0.000000434 0.000001374 -0.000000661 32 1 0.000000261 -0.000001043 -0.000001611 33 1 0.000000173 -0.000001190 0.000001174 34 1 0.000000342 -0.000001996 0.000000797 35 1 -0.000000233 0.000001647 -0.000001946 36 1 -0.000000133 0.000001271 -0.000002187 37 1 -0.000000005 0.000000584 -0.000003231 38 1 -0.000000321 0.000001277 0.000001465 39 1 -0.000000456 0.000002340 0.000000692 40 1 0.000000205 -0.000001175 -0.000000231 41 1 -0.000000584 0.000002838 0.000000743 42 1 0.000000360 -0.000002383 0.000002912 43 1 0.000000653 -0.000003052 -0.000001811 44 1 -0.000000347 0.000000948 0.000004986 45 1 0.000000460 -0.000002068 -0.000001822 46 1 -0.000000259 0.000001499 -0.000000588 47 1 0.000000247 -0.000001020 -0.000001511 48 1 -0.000000483 0.000002574 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001363 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 0.000000034 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= -1.23D-11 DEPred=-3.57D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.71688394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 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0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.293831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706928 2.571202 2 9 0 -3.564561 -1.105300 1.741177 3 9 0 -7.000143 -1.093519 -1.430064 4 8 0 -0.861770 0.275471 -1.258444 5 7 0 -2.122290 2.034147 0.721347 6 7 0 1.547169 -1.025372 0.236489 7 7 0 -1.818820 2.733217 -0.392201 8 7 0 -3.501131 3.733184 0.724242 9 7 0 8.640329 0.951450 -1.672313 10 6 0 -1.551565 -0.214007 -0.138226 11 6 0 -0.886399 -1.566811 0.263280 12 6 0 -1.423449 0.801866 1.019777 13 6 0 -3.028294 -0.454902 -0.473745 14 6 0 -0.802945 -2.518200 -0.931493 15 6 0 0.476644 -1.387769 0.874398 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505778 -0.253425 -1.770220 18 6 0 2.647597 -0.971239 1.061109 19 6 0 -5.297948 -1.106794 0.179782 20 6 0 -4.837873 -0.462837 -2.111779 21 6 0 -3.127332 2.640816 1.370083 22 6 0 2.399823 -1.308872 2.368512 23 6 0 -5.713311 -0.886413 -1.124673 24 6 0 3.942188 -0.567591 0.494662 25 6 0 -2.675495 3.740229 -0.346829 26 6 0 5.121650 -0.596175 1.253081 27 6 0 4.007535 -0.140585 -0.839259 28 6 0 6.330158 -0.206283 0.701554 29 6 0 5.211334 0.250949 -1.402105 30 6 0 6.381962 0.221157 -0.632886 31 6 0 7.627015 0.623720 -1.206326 32 1 0 -1.531046 -2.011383 1.027989 33 1 0 -0.364657 1.030346 1.166951 34 1 0 -1.837355 0.404584 1.946587 35 1 0 -0.144505 -2.104980 -1.696922 36 1 0 -1.792999 -2.678378 -1.366031 37 1 0 -0.405650 -3.485399 -0.612993 38 1 0 -1.054406 1.230711 -1.320774 39 1 0 -2.797415 0.069835 -2.524670 40 1 0 -5.986399 -1.439270 0.947426 41 1 0 -5.196571 -0.303467 -3.122332 42 1 0 -3.541955 2.262187 2.294074 43 1 0 3.082639 -1.341148 3.205486 44 1 0 -2.695516 4.502735 -1.113383 45 1 0 5.102672 -0.932064 2.284612 46 1 0 3.095820 -0.119866 -1.425664 47 1 0 7.237120 -0.233000 1.296005 48 1 0 5.251770 0.581359 -2.434635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602967 4.267239 6.291519 0.000000 5 N 5.065166 3.602266 6.180964 2.932818 0.000000 6 N 2.560107 5.329189 8.708536 3.119296 4.802153 7 N 5.923257 4.725793 6.524353 2.776119 1.349364 8 N 7.145684 4.944603 6.338863 4.780486 2.188135 9 N 9.346870 12.839060 15.775454 9.535100 11.078620 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662780 2.956698 6.379164 2.404759 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094627 6.378366 2.813353 5.019603 15 C 1.747746 4.142756 7.829398 3.017736 4.299697 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250709 9.964927 4.387513 5.647973 19 C 6.529317 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353275 4.133119 4.651443 21 C 5.946713 3.789757 6.065043 4.199617 1.341273 22 C 1.711199 6.000738 10.140755 5.128639 5.859900 23 C 7.488703 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628513 11.122760 5.182871 6.602903 25 C 7.064448 5.350640 6.575796 4.015618 2.087523 26 C 4.701109 8.714798 12.425155 6.547430 7.725024 27 C 4.970869 8.057664 11.064633 4.904992 6.688774 28 C 6.075239 9.989720 13.528781 7.469774 8.744359 29 C 6.288260 9.419976 12.285298 6.074852 7.840337 30 C 6.762081 10.311595 13.470138 7.270896 8.800181 31 C 8.186765 11.701652 14.729315 8.496086 10.037638 32 H 2.769123 2.337692 6.065931 3.302333 4.099989 33 H 3.271466 3.889743 7.435385 2.588338 2.072547 34 H 3.395946 2.303298 6.348264 3.352709 2.058610 35 H 4.378562 4.951431 6.934987 2.524535 5.185753 36 H 4.785599 3.907396 5.443365 3.099029 5.164636 37 H 3.825292 4.602793 7.062297 3.843018 5.932343 38 H 5.198625 4.597104 6.384809 0.976462 2.440521 39 H 6.457122 4.490757 4.496051 2.322140 3.853692 40 H 6.932517 2.570384 2.607620 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753919 5.448808 42 H 5.850982 3.412649 6.090077 4.873481 2.130943 43 H 2.446808 6.810660 11.100097 6.172398 6.682429 44 H 7.999598 6.352465 7.067401 4.610144 3.128698 45 H 4.432395 8.685981 12.661083 7.041730 7.965067 46 H 4.899610 7.440472 10.142805 3.980801 6.039710 47 H 6.775535 10.845985 14.521419 8.507396 9.647215 48 H 7.111892 9.899995 12.406601 6.233166 8.151538 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954645 2.253119 0.000000 9 N 7.606857 10.686776 12.684501 0.000000 10 C 3.225039 2.970195 4.486086 10.372387 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574480 2.424895 3.605097 10.418702 1.545763 13 C 4.665268 3.410803 4.381644 11.814023 1.533405 14 C 3.019231 5.375893 7.007244 10.087751 2.549316 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292822 4.648328 12.914404 2.574928 17 C 5.491362 3.696593 4.702702 12.206114 2.546351 18 C 1.376179 5.981971 7.749318 6.861572 4.432241 19 C 6.845837 5.213174 5.191375 14.210637 3.864400 20 C 6.826389 4.720847 5.237985 13.559325 3.841439 21 C 6.047886 2.196904 1.322915 12.271429 3.592777 22 C 2.313636 6.461962 7.933927 7.770537 4.805823 23 C 7.388277 5.367057 5.445448 14.481182 4.329588 24 C 2.452006 6.698588 8.599557 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729539 4.116153 26 C 3.740933 7.871589 9.663092 4.830547 6.827414 27 C 2.827274 6.511913 8.592478 4.832112 5.603608 28 C 4.874852 8.731713 10.591230 3.508914 7.926339 29 C 4.211899 7.523604 9.620517 3.510231 6.895678 30 C 5.068025 8.580280 10.575994 2.591131 7.960836 31 C 6.462642 9.712702 11.714585 1.162479 9.278414 32 H 3.327777 4.960946 6.080588 10.932835 2.142671 33 H 2.957501 2.728610 4.163987 9.442321 2.158854 34 H 4.052680 3.300425 3.916868 11.098530 2.193348 35 H 2.786645 5.283349 7.156335 9.301380 2.825797 36 H 4.056750 5.498579 6.956657 11.050964 2.763859 37 H 3.253745 6.380986 7.967316 10.131018 3.498647 38 H 3.779309 1.924604 4.053507 9.705125 1.932045 39 H 5.262973 3.549462 4.946794 11.503293 2.706995 40 H 7.578350 6.047559 5.742878 15.050573 4.727332 41 H 7.568412 5.299460 5.827967 13.969151 4.711577 42 H 6.398506 3.226009 2.151713 12.878599 4.001159 43 H 3.357428 7.319023 8.674759 7.741890 5.824664 44 H 7.098063 2.102355 2.148974 11.892242 4.950476 45 H 4.104280 8.276875 9.910838 5.632042 7.117909 46 H 2.445611 5.775969 7.936488 5.652445 4.823333 47 H 5.841744 9.677734 11.461569 3.490391 8.904963 48 H 4.841544 7.667807 9.824753 3.492912 7.224366 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822152 4.485576 17 C 3.566686 3.637832 1.396221 3.624634 4.913291 18 C 3.671561 4.440610 5.902382 4.274317 2.218421 19 C 4.436254 4.400037 2.450182 4.840666 5.823002 20 C 4.740655 4.802543 2.440861 4.679555 6.165781 21 C 4.893966 2.531337 3.604577 6.108639 5.428060 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068375 5.084473 2.796288 5.178005 6.524047 24 C 4.936318 5.562483 7.038333 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165914 6.696810 8.332074 6.600559 4.727166 27 C 5.215391 5.817200 7.052324 5.366776 4.118164 28 C 7.356754 7.825347 9.435241 7.674176 5.974062 29 C 6.577242 7.084445 8.321751 6.637862 5.503194 30 C 7.538503 7.999560 9.435852 7.695203 6.303438 31 C 8.912710 9.321919 10.734790 9.000635 7.713839 32 H 1.094529 2.815318 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576946 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777448 3.744240 39 H 3.755429 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463661 41 H 5.624588 5.710979 3.426277 5.385979 7.023883 42 H 5.083043 2.871313 3.912447 6.384243 5.611310 43 H 4.945783 5.447445 7.187884 5.796362 3.496764 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352768 6.869976 8.599350 6.909087 4.857624 46 H 4.561167 5.220494 6.206703 4.603974 3.709170 47 H 8.296815 8.726552 10.419212 8.650234 6.871338 48 H 7.040632 7.519317 8.571953 6.966081 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733855 4.287348 6.818519 4.491433 4.968097 22 C 6.653072 7.288291 1.372841 8.005439 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791059 1.469612 9.261210 9.159367 25 C 4.869840 4.320264 7.246760 5.536082 5.045463 26 C 9.122216 9.148242 2.509674 10.487170 10.513428 27 C 8.110637 7.571610 2.480084 9.410846 8.942281 28 C 10.317350 10.141870 3.778320 11.674589 11.519792 29 C 9.431079 8.739447 3.759510 10.714049 10.099490 30 C 10.461342 9.964244 4.270470 11.783217 11.337534 31 C 11.806488 11.181522 5.699102 13.113758 12.544876 32 H 2.737051 3.849670 4.306280 3.965765 4.815729 33 H 4.135067 4.487948 3.618179 5.466189 5.743634 34 H 2.891705 4.126895 4.774071 4.169120 5.121120 35 H 4.555613 3.838201 4.085086 5.574619 4.989634 36 H 3.359772 2.996227 5.340807 4.140542 3.838752 37 H 4.536606 4.625540 4.294872 5.497348 5.570174 38 H 4.016866 2.900670 4.922070 5.071809 4.220003 39 H 3.351164 1.084190 6.602256 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662467 4.779969 7.091248 4.347847 5.340104 43 H 7.571430 8.327547 2.219110 8.913139 9.580150 44 H 5.756532 4.869191 7.952463 6.317574 5.499400 45 H 9.245049 9.539792 2.743336 10.612905 10.879471 46 H 7.347843 6.611932 2.666417 8.602722 7.970688 47 H 11.248744 11.171930 4.654449 12.614968 12.548757 48 H 9.771315 8.822298 4.627364 10.999163 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035121 8.843288 0.000000 24 C 7.812704 2.537657 9.795538 0.000000 25 C 2.088218 7.656719 5.589202 7.940980 0.000000 26 C 8.862138 3.026626 11.096590 1.402550 9.064192 27 C 7.970176 3.773517 9.753592 1.402124 7.743777 28 C 9.899344 4.409307 12.200116 2.423994 9.888168 29 C 9.106582 4.955320 10.987193 2.424555 8.688541 30 C 10.014654 5.216015 12.155830 2.801069 9.721277 31 C 11.241109 6.621021 13.425776 4.229720 10.797828 32 H 4.930326 4.212156 4.836408 5.685531 6.023365 33 H 3.204254 3.815499 6.126467 4.642660 3.869750 34 H 2.645208 4.589949 5.111002 6.037908 4.133855 35 H 6.389550 4.861599 5.729221 4.885454 6.511154 36 H 6.128669 5.779456 4.317202 6.388269 6.558664 37 H 6.990754 4.636520 5.931931 5.352027 7.578438 38 H 3.677788 5.656148 5.121139 5.612099 3.142320 39 H 4.678449 7.270167 3.372959 7.412485 4.269619 40 H 5.000001 8.506774 2.161903 9.977057 6.282069 41 H 5.756071 9.426845 2.144175 9.832057 5.514591 42 H 1.081217 6.932728 5.129942 8.201093 3.147972 43 H 7.601873 1.080651 9.814571 2.947165 8.461409 44 H 3.133818 8.477078 6.176579 8.506065 1.081398 45 H 9.018580 2.730278 11.340670 2.164135 9.447470 46 H 7.359700 4.036573 8.847540 2.145799 7.026542 47 H 10.755750 5.070229 13.190917 3.407444 10.804878 48 H 9.430089 5.897185 11.140168 3.408207 8.785153 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136968 8.072390 7.515530 8.387994 33 H 5.722984 4.950961 6.823958 6.188633 7.029301 34 H 7.064716 6.497760 8.284416 7.805214 8.616525 35 H 6.221848 4.672672 7.160935 5.858526 7.009840 36 H 7.681646 6.353273 8.739099 7.592294 8.704872 37 H 6.510061 5.542127 7.606034 6.792164 7.733733 38 H 6.935842 5.266456 7.790158 6.342400 7.536044 39 H 8.799236 7.013717 9.684903 8.089067 9.373511 40 H 11.144190 10.235113 12.380561 11.565741 12.578981 41 H 11.211405 9.484436 12.144836 10.563666 11.854746 42 H 9.182153 8.519735 10.299907 9.712202 10.545948 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628453 8.158827 10.340776 8.982167 10.048055 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346533 3.260658 0.000000 34 H 9.978136 2.602796 1.779958 0.000000 35 H 8.251243 3.058822 4.252117 4.736962 0.000000 36 H 9.983287 2.498966 4.712832 4.525490 1.776459 37 H 9.042157 2.476299 4.854052 4.871672 1.774445 38 H 8.703368 4.031755 2.589338 3.459934 3.477966 39 H 10.522051 4.307730 4.524262 4.585401 3.528869 40 H 13.936270 4.492658 6.144198 4.648944 6.446974 41 H 12.999043 5.794671 6.597302 6.122059 5.549831 42 H 11.818767 4.889799 3.589298 2.545014 6.822233 43 H 6.631451 5.145561 4.654403 5.370173 5.918741 44 H 11.027695 6.955229 4.763435 5.186010 7.107044 45 H 4.580329 6.837416 5.915396 7.075653 6.690382 46 H 4.597039 5.568315 4.474320 5.998612 3.809719 47 H 2.673508 8.950711 7.707121 9.120081 8.182316 48 H 2.674384 8.044791 6.687096 8.335589 6.072925 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812851 0.000000 39 H 3.147056 4.691986 2.415591 0.000000 40 H 4.946926 6.145430 6.049635 4.949997 0.000000 41 H 4.506561 6.274902 4.770414 2.500501 4.298466 42 H 6.392527 7.163951 4.507656 5.346124 4.635683 43 H 6.816070 5.598817 6.649559 8.330702 9.346439 44 H 7.242013 8.324912 3.666387 4.653248 7.098188 45 H 7.995442 6.727351 7.455603 9.302922 11.180913 46 H 5.518160 4.924178 4.365711 5.997834 9.479403 47 H 9.726734 8.522576 8.816995 10.741562 13.282999 48 H 7.835596 7.201618 6.436629 8.065924 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217539 0.000000 43 H 10.472029 7.596048 0.000000 44 H 5.778472 4.165007 9.283894 0.000000 45 H 11.649231 9.215905 2.257409 10.094313 0.000000 46 H 8.466176 7.973122 4.789494 7.416572 4.295727 47 H 13.195581 11.109030 4.704660 11.264529 2.453956 48 H 10.508267 10.124992 6.341303 8.960036 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475165400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3442 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2307 1072. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000590 -0.000002548 -0.000001654 2 9 0.000000318 -0.000001895 -0.000000206 3 9 -0.000000392 0.000001097 0.000000247 4 8 -0.000000359 0.000001234 0.000000604 5 7 0.000000070 -0.000000657 0.000002739 6 7 -0.000000063 -0.000000283 -0.000001048 7 7 -0.000000591 0.000000167 0.000003186 8 7 -0.000000130 -0.000001032 0.000004272 9 7 -0.000000505 0.000001868 -0.000000549 10 6 -0.000000198 -0.000000041 0.000000345 11 6 0.000000138 -0.000000222 -0.000001442 12 6 0.000000192 -0.000001151 0.000001009 13 6 -0.000000046 0.000000317 0.000000208 14 6 -0.000000103 0.000000981 -0.000002157 15 6 0.000000344 -0.000000808 -0.000001542 16 6 0.000000372 -0.000000500 -0.000000279 17 6 -0.000000195 0.000001602 0.000000641 18 6 0.000000444 -0.000000918 -0.000001364 19 6 -0.000000227 -0.000000430 -0.000000197 20 6 -0.000000370 0.000001881 0.000000438 21 6 0.000000344 -0.000001724 0.000003167 22 6 0.000000396 -0.000002230 -0.000001712 23 6 0.000000029 0.000000833 0.000000602 24 6 0.000000093 -0.000000406 -0.000001214 25 6 0.000000171 0.000000587 0.000004079 26 6 0.000000131 -0.000000985 -0.000001591 27 6 -0.000000168 0.000000874 -0.000000586 28 6 0.000000027 -0.000000441 -0.000001397 29 6 -0.000000214 0.000001525 -0.000000634 30 6 -0.000000154 0.000000814 -0.000000843 31 6 0.000000015 0.000001575 -0.000000816 32 1 0.000000327 -0.000001165 -0.000001574 33 1 0.000000177 -0.000001146 0.000001155 34 1 0.000000386 -0.000001969 0.000000837 35 1 -0.000000257 0.000001602 -0.000001939 36 1 -0.000000162 0.000001217 -0.000002222 37 1 0.000000062 0.000000525 -0.000003296 38 1 -0.000000236 0.000001196 0.000001515 39 1 -0.000000516 0.000002362 0.000000633 40 1 0.000000291 -0.000001174 -0.000000174 41 1 -0.000000557 0.000002853 0.000000756 42 1 0.000000341 -0.000002387 0.000002970 43 1 0.000000644 -0.000003025 -0.000001792 44 1 -0.000000445 0.000001048 0.000004996 45 1 0.000000473 -0.000002059 -0.000001708 46 1 -0.000000275 0.000001493 -0.000000662 47 1 0.000000258 -0.000001008 -0.000001463 48 1 -0.000000470 0.000002553 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000066 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.36D-11 DEPred=-1.29D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.69458841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34013 0.65987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 0.00000 -0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 -0.00000 0.00000 2.69976 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 0.00000 2.27443 A6 1.95632 0.00000 0.00000 -0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 -0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 -0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 -0.00000 0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 -0.00000 0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 -0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 -0.00000 0.00000 -0.00000 1.89998 A34 1.89677 -0.00000 -0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 -0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 -0.00000 0.00000 -0.00000 1.98247 A37 2.10979 0.00000 -0.00000 0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 0.00000 2.08240 A40 2.04264 -0.00000 -0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 -0.00000 0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 -0.00000 0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 -0.00000 0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 0.00000 2.20633 A48 2.04880 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 -0.00000 -0.00000 -0.00000 2.11089 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 -0.00000 0.00000 2.06701 A52 2.12187 -0.00000 -0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 0.00000 -0.00000 0.00000 -0.00000 1.92739 A55 2.14396 0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 0.00000 0.00000 -0.00000 0.00000 1.92222 A58 2.10745 -0.00000 -0.00000 0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 -0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 -0.00000 0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 -0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 -0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 -0.00000 0.00000 2.10098 A71 2.07281 -0.00000 -0.00000 0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 0.00000 2.09120 A76 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 -0.00000 0.00000 2.09089 A79 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 -0.00000 0.00000 0.00656 D2 3.12413 0.00000 0.00000 -0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 -0.00000 0.00000 3.13354 D5 -2.80512 0.00000 0.00000 -0.00000 0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 0.00000 1.39698 D8 3.10358 0.00000 -0.00000 -0.00000 -0.00000 3.10358 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D10 -0.98874 -0.00000 -0.00000 -0.00000 -0.00000 -0.98874 D11 1.09640 0.00000 -0.00000 -0.00000 -0.00000 1.09639 D12 -3.12599 -0.00000 -0.00000 -0.00000 -0.00001 -3.12599 D13 2.10486 -0.00000 -0.00001 -0.00000 -0.00001 2.10485 D14 -2.09318 -0.00000 -0.00001 -0.00000 -0.00001 -2.09319 D15 -0.03239 -0.00000 -0.00001 -0.00000 -0.00001 -0.03240 D16 -0.00604 -0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 -0.00000 0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00000 0.00000 -3.10362 D19 0.04527 0.00000 0.00000 0.00000 0.00000 0.04527 D20 -0.00675 -0.00000 -0.00000 0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 -0.00000 0.00000 -0.00000 -3.12302 D22 0.00331 -0.00000 0.00000 -0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 -0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 -0.00000 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0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 -0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 -0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13585 D87 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D88 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D89 -3.04981 -0.00000 -0.00003 0.00000 -0.00003 -3.04984 D90 0.09233 -0.00000 -0.00003 0.00000 -0.00003 0.09230 D91 0.09602 -0.00000 -0.00004 0.00000 -0.00004 0.09599 D92 -3.04502 -0.00000 -0.00004 0.00000 -0.00004 -3.04506 D93 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D94 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00422 -0.00000 -0.00000 0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 -0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 -0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 -0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.825788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706906 2.571203 2 9 0 -3.564565 -1.105317 1.741169 3 9 0 -7.000137 -1.093522 -1.430084 4 8 0 -0.861770 0.275490 -1.258431 5 7 0 -2.122306 2.034145 0.721366 6 7 0 1.547174 -1.025369 0.236487 7 7 0 -1.818831 2.733227 -0.392173 8 7 0 -3.501161 3.733170 0.724261 9 7 0 8.640343 0.951405 -1.672331 10 6 0 -1.551566 -0.214000 -0.138219 11 6 0 -0.886395 -1.566803 0.263278 12 6 0 -1.423459 0.801866 1.019791 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802939 -2.518185 -0.931501 15 6 0 0.476648 -1.387760 0.874396 16 6 0 -3.962204 -0.885176 0.468906 17 6 0 -3.505773 -0.253411 -1.770220 18 6 0 2.647600 -0.971231 1.061107 19 6 0 -5.297947 -1.106804 0.179769 20 6 0 -4.837867 -0.462825 -2.111786 21 6 0 -3.127359 2.640800 1.370098 22 6 0 2.399824 -1.308852 2.368513 23 6 0 -5.713306 -0.886414 -1.124686 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675515 3.740231 -0.346801 26 6 0 5.121648 -0.596133 1.253091 27 6 0 4.007550 -0.140637 -0.839279 28 6 0 6.330158 -0.206252 0.701560 29 6 0 5.211351 0.250886 -1.402129 30 6 0 6.381972 0.221135 -0.632897 31 6 0 7.627027 0.623686 -1.206340 32 1 0 -1.531039 -2.011384 1.027984 33 1 0 -0.364669 1.030351 1.166969 34 1 0 -1.837366 0.404576 1.946597 35 1 0 -0.144504 -2.104955 -1.696930 36 1 0 -1.792993 -2.678367 -1.366037 37 1 0 -0.405634 -3.485382 -0.613010 38 1 0 -1.054407 1.230731 -1.320753 39 1 0 -2.797409 0.069859 -2.524664 40 1 0 -5.986398 -1.439291 0.947408 41 1 0 -5.196562 -0.303447 -3.122337 42 1 0 -3.541988 2.262161 2.294081 43 1 0 3.082639 -1.341126 3.205488 44 1 0 -2.695535 4.502744 -1.113349 45 1 0 5.102663 -0.931977 2.284635 46 1 0 3.095841 -0.119949 -1.425694 47 1 0 7.237114 -0.232937 1.296022 48 1 0 5.251794 0.581255 -2.434670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065151 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802168 7 N 5.923240 4.725797 6.524353 2.776120 1.349364 8 N 7.145671 4.944601 6.338847 4.780482 2.188135 9 N 9.346871 12.839076 15.775456 9.535110 11.078660 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662766 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964929 4.387511 5.647983 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946701 3.789754 6.065029 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628523 11.122762 5.182873 6.602922 25 C 7.064432 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547423 7.725021 27 C 4.970870 8.057682 11.064637 4.905010 6.688828 28 C 6.075239 9.989728 13.528781 7.469771 8.744365 29 C 6.288261 9.419995 12.285302 6.074871 7.840393 30 C 6.762082 10.311608 13.470140 7.270904 8.800215 31 C 8.186766 11.701667 14.729317 8.496095 10.037676 32 H 2.769124 2.337695 6.065937 3.302333 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395935 2.303301 6.348266 3.352709 2.058610 35 H 4.378571 4.951426 6.934977 2.524533 5.185750 36 H 4.785605 3.907389 5.443361 3.099036 5.164637 37 H 3.825305 4.602794 7.062299 3.843017 5.932344 38 H 5.198610 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850974 3.412643 6.090058 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172388 6.682422 44 H 7.999582 6.352467 7.067398 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041716 7.965041 46 H 4.899611 7.440496 10.142811 3.980833 6.039788 47 H 6.775534 10.845989 14.521417 8.507388 9.647208 48 H 7.111893 9.900018 12.406606 6.233193 8.151613 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686815 12.684557 0.000000 10 C 3.225045 2.970196 4.486083 10.372400 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418732 1.545763 13 C 4.665272 3.410805 4.381636 11.814032 1.533405 14 C 3.019226 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648320 12.914415 2.574927 17 C 5.491363 3.696592 4.702689 12.206117 2.546351 18 C 1.376179 5.981976 7.749330 6.861573 4.432244 19 C 6.845841 5.213176 5.191364 14.210645 3.864400 20 C 6.826389 4.720846 5.237969 13.559325 3.841438 21 C 6.047903 2.196903 1.322916 12.271480 3.592773 22 C 2.313636 6.461953 7.933926 7.770539 4.805819 23 C 7.388279 5.367057 5.445433 14.481185 4.329588 24 C 2.452006 6.698603 8.599581 5.392198 5.541386 25 C 6.393925 1.322884 1.352374 11.729587 4.116152 26 C 3.740934 7.871580 9.663092 4.830547 6.827412 27 C 2.827273 6.511967 8.592542 4.832112 5.603627 28 C 4.874852 8.731714 10.591242 3.508915 7.926341 29 C 4.211897 7.523662 9.620587 3.510231 6.895697 30 C 5.068025 8.580311 10.576039 2.591131 7.960847 31 C 6.462643 9.712738 11.714636 1.162478 9.278426 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957520 2.728608 4.163989 9.442357 2.158854 34 H 4.052695 3.300425 3.916868 11.098561 2.193349 35 H 2.786643 5.283348 7.156327 9.301369 2.825795 36 H 4.056747 5.498584 6.956651 11.050952 2.763861 37 H 3.253731 6.380987 7.967313 10.130989 3.498647 38 H 3.779313 1.924604 4.053503 9.705143 1.932045 39 H 5.262973 3.549459 4.946780 11.503294 2.706995 40 H 7.578354 6.047561 5.742869 15.050582 4.727331 41 H 7.568411 5.299458 5.827948 13.969148 4.711577 42 H 6.398524 3.226009 2.151714 12.878652 4.001154 43 H 3.357428 7.319011 8.674756 7.741892 5.824659 44 H 7.098076 2.102355 2.148974 11.892292 4.950476 45 H 4.104283 8.276842 9.910811 5.632042 7.117899 46 H 2.445608 5.776052 7.936578 5.652445 4.823363 47 H 5.841745 9.677721 11.461565 3.490392 8.904960 48 H 4.841542 7.667889 9.824848 3.492912 7.224391 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562500 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696809 8.332073 6.600564 4.727167 27 C 5.215389 5.817242 7.052337 5.366753 4.118163 28 C 7.356755 7.825353 9.435241 7.674177 5.974062 29 C 6.577240 7.084488 8.321764 6.637840 5.503194 30 C 7.538502 7.999586 9.435859 7.695192 6.303438 31 C 8.912709 9.321948 10.734798 9.000623 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635113 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912436 6.384236 5.611315 43 H 4.945782 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352772 6.869957 8.599344 6.909104 4.857626 46 H 4.561164 5.220556 6.206723 4.603937 3.709168 47 H 8.296817 8.726548 10.419209 8.650241 6.871338 48 H 7.040628 7.519373 8.571970 6.966048 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287336 6.818533 4.491422 4.968082 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261215 9.159366 25 C 4.869840 4.320258 7.246767 5.536080 5.045456 26 C 9.122217 9.148238 2.509674 10.487171 10.513424 27 C 8.110651 7.571618 2.480084 9.410856 8.942286 28 C 10.317353 10.141867 3.778320 11.674592 11.519789 29 C 9.431093 8.739454 3.759510 10.714059 10.099494 30 C 10.461351 9.964246 4.270470 11.783224 11.337535 31 C 11.806498 11.181525 5.699103 13.113766 12.544877 32 H 2.737056 3.849674 4.306280 3.965770 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774082 4.169122 5.121120 35 H 4.555606 3.838192 4.085088 5.574611 4.989625 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662454 4.779954 7.091265 4.347831 5.340086 43 H 7.571432 8.327543 2.219110 8.913142 9.580147 44 H 5.756532 4.869186 7.952469 6.317574 5.499395 45 H 9.245046 9.539784 2.743337 10.612904 10.879465 46 H 7.347862 6.611945 2.666417 8.602736 7.970696 47 H 11.248744 11.171924 4.654449 12.614968 12.548752 48 H 9.771332 8.822309 4.627364 10.999176 10.148676 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812729 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589197 7.940999 0.000000 26 C 8.862140 3.026626 11.096590 1.402549 9.064185 27 C 7.970235 3.773518 9.753598 1.402124 7.743838 28 C 9.899358 4.409307 12.200116 2.423994 9.888172 29 C 9.106646 4.955321 10.987199 2.424555 8.688607 30 C 10.014696 5.216016 12.155833 2.801069 9.721315 31 C 11.241157 6.621022 13.425780 4.229721 10.797872 32 H 4.930324 4.212155 4.836414 5.685530 6.023366 33 H 3.204257 3.815494 6.126466 4.642681 3.869750 34 H 2.645209 4.589948 5.111003 6.037926 4.133856 35 H 6.389544 4.861606 5.729212 4.885452 6.511149 36 H 6.128662 5.779459 4.317198 6.388265 6.558665 37 H 6.990751 4.636524 5.931933 5.352013 7.578437 38 H 3.677785 5.656136 5.121141 5.612103 3.142319 39 H 4.678437 7.270162 3.372959 7.412483 4.269611 40 H 4.999991 8.506778 2.161903 9.977063 6.282068 41 H 5.756055 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932733 5.129923 8.201121 3.147972 43 H 7.601872 1.080651 9.814571 2.947166 8.461400 44 H 3.133818 8.477069 6.176576 8.506083 1.081399 45 H 9.018558 2.730277 11.340667 2.164136 9.447436 46 H 7.359782 4.036575 8.847550 2.145799 7.026631 47 H 10.755750 5.070228 13.190915 3.407444 10.804867 48 H 9.430174 5.897187 11.140176 3.408207 8.785246 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136965 8.072390 7.515527 8.387993 33 H 5.722983 4.951014 6.823966 6.188685 7.029333 34 H 7.064718 6.497800 8.284424 7.805254 8.616551 35 H 6.221858 4.672650 7.160941 5.858504 7.009832 36 H 7.681652 6.353254 8.739101 7.592276 8.704864 37 H 6.510064 5.542085 7.606030 6.792123 7.733710 38 H 6.935831 5.266486 7.790152 6.342432 7.536058 39 H 8.799230 7.013722 9.684898 8.089073 9.373511 40 H 11.144193 10.235123 12.380565 11.565751 12.578989 41 H 11.211400 9.484437 12.144831 10.563667 11.854744 42 H 9.182161 8.519794 10.299925 9.712267 10.545993 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628444 8.158888 10.340778 8.982235 10.048092 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346567 3.260658 0.000000 34 H 9.978164 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736963 0.000000 36 H 9.983278 2.498965 4.712835 4.525490 1.776459 37 H 9.042131 2.476301 4.854055 4.871675 1.774444 38 H 8.703384 4.031756 2.589334 3.459933 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528862 40 H 13.936279 4.492661 6.144199 4.648946 6.446966 41 H 12.999041 5.794676 6.597299 6.122058 5.549821 42 H 11.818817 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654395 5.370170 5.918749 44 H 11.027740 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837419 5.915373 7.075638 6.690404 46 H 4.597039 5.568311 4.474396 5.998667 3.809678 47 H 2.673509 8.950711 7.707117 9.120080 8.182328 48 H 2.674384 8.044786 6.687163 8.335641 6.072892 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507653 5.346110 4.635668 43 H 6.816072 5.598822 6.649545 8.330696 9.346443 44 H 7.242016 8.324911 3.666387 4.653242 7.098189 45 H 7.995459 6.727374 7.455578 9.302913 11.180914 46 H 5.518129 4.924116 4.365765 5.997846 9.479417 47 H 9.726742 8.522582 8.816981 10.741554 13.283000 48 H 7.835568 7.201561 6.436676 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283882 0.000000 45 H 11.649225 9.215888 2.257404 10.094276 0.000000 46 H 8.466181 7.973201 4.789498 7.416663 4.295727 47 H 13.195574 11.109035 4.704658 11.264514 2.453955 48 H 10.508269 10.125074 6.341307 8.960134 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471868424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3487 3059. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000002516 -0.000001746 2 9 0.000000350 -0.000001846 -0.000000412 3 9 -0.000000261 0.000001110 0.000000316 4 8 -0.000000239 0.000001216 0.000000501 5 7 0.000000125 -0.000000813 0.000002380 6 7 0.000000106 -0.000000184 -0.000001174 7 7 -0.000000249 0.000000279 0.000003180 8 7 -0.000000029 -0.000000755 0.000004335 9 7 -0.000000332 0.000001960 -0.000000600 10 6 -0.000000006 0.000000077 0.000000148 11 6 0.000000121 -0.000000307 -0.000001248 12 6 0.000000129 -0.000001018 0.000001149 13 6 -0.000000117 0.000000320 0.000000196 14 6 -0.000000076 0.000000847 -0.000002232 15 6 0.000000219 -0.000000868 -0.000001359 16 6 0.000000167 -0.000000650 0.000000075 17 6 -0.000000326 0.000001581 0.000000480 18 6 0.000000212 -0.000000966 -0.000001366 19 6 0.000000111 -0.000000397 0.000000040 20 6 -0.000000354 0.000001872 0.000000519 21 6 0.000000214 -0.000001553 0.000003270 22 6 0.000000517 -0.000002241 -0.000001672 23 6 -0.000000169 0.000000879 0.000000228 24 6 0.000000087 -0.000000358 -0.000001223 25 6 -0.000000178 0.000000185 0.000004249 26 6 0.000000283 -0.000001061 -0.000001449 27 6 -0.000000139 0.000000972 -0.000000813 28 6 0.000000148 -0.000000476 -0.000001299 29 6 -0.000000294 0.000001556 -0.000000626 30 6 -0.000000141 0.000000839 -0.000000885 31 6 -0.000000256 0.000001447 -0.000000724 32 1 0.000000258 -0.000001082 -0.000001603 33 1 0.000000177 -0.000001187 0.000001162 34 1 0.000000346 -0.000002013 0.000000834 35 1 -0.000000230 0.000001645 -0.000001955 36 1 -0.000000161 0.000001251 -0.000002207 37 1 0.000000017 0.000000567 -0.000003251 38 1 -0.000000289 0.000001196 0.000001501 39 1 -0.000000477 0.000002342 0.000000683 40 1 0.000000218 -0.000001178 -0.000000201 41 1 -0.000000571 0.000002838 0.000000768 42 1 0.000000316 -0.000002411 0.000003010 43 1 0.000000654 -0.000003042 -0.000001797 44 1 -0.000000384 0.000000962 0.000005013 45 1 0.000000462 -0.000002076 -0.000001780 46 1 -0.000000254 0.000001503 -0.000000597 47 1 0.000000250 -0.000001022 -0.000001499 48 1 -0.000000476 0.000002576 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001363 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 0.000000022 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= 3.41D-11 DEPred=-2.83D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.25486763D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69469 0.30531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 -0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 -0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 -0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 -0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 -0.00000 0.00000 0.00000 2.27443 A6 1.95632 0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 0.00000 -0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 0.00000 1.93202 A12 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 -0.00000 0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 -0.00000 0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A23 1.87780 0.00000 -0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 0.00000 -0.00000 1.89495 A25 1.94548 0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 -0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 0.00000 -0.00000 1.92344 A31 1.93079 0.00000 -0.00000 0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 -0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 -0.00000 0.00000 1.89168 A36 1.98247 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0.00000 1.92739 A55 2.14396 0.00000 -0.00000 0.00000 0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 -0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 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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 0.000010 0.000004 NO Predicted change in Energy=-3.803794D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706912 2.571203 2 9 0 -3.564564 -1.105313 1.741171 3 9 0 -7.000138 -1.093521 -1.430078 4 8 0 -0.861770 0.275484 -1.258434 5 7 0 -2.122301 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818827 2.733224 -0.392181 8 7 0 -3.501153 3.733173 0.724253 9 7 0 8.640339 0.951418 -1.672327 10 6 0 -1.551566 -0.214002 -0.138221 11 6 0 -0.886396 -1.566806 0.263279 12 6 0 -1.423456 0.801866 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802941 -2.518189 -0.931499 15 6 0 0.476647 -1.387763 0.874397 16 6 0 -3.962204 -0.885174 0.468909 17 6 0 -3.505774 -0.253415 -1.770220 18 6 0 2.647599 -0.971233 1.061108 19 6 0 -5.297948 -1.106802 0.179773 20 6 0 -4.837869 -0.462828 -2.111784 21 6 0 -3.127352 2.640804 1.370092 22 6 0 2.399823 -1.308857 2.368513 23 6 0 -5.713307 -0.886413 -1.124682 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675508 3.740231 -0.346810 26 6 0 5.121649 -0.596146 1.253087 27 6 0 4.007545 -0.140620 -0.839273 28 6 0 6.330159 -0.206263 0.701557 29 6 0 5.211345 0.250906 -1.402121 30 6 0 6.381969 0.221141 -0.632894 31 6 0 7.627024 0.623696 -1.206336 32 1 0 -1.531041 -2.011385 1.027986 33 1 0 -0.364666 1.030349 1.166965 34 1 0 -1.837363 0.404579 1.946595 35 1 0 -0.144505 -2.104962 -1.696928 36 1 0 -1.792995 -2.678371 -1.366035 37 1 0 -0.405638 -3.485387 -0.613005 38 1 0 -1.054406 1.230725 -1.320758 39 1 0 -2.797411 0.069852 -2.524665 40 1 0 -5.986399 -1.439285 0.947413 41 1 0 -5.196565 -0.303452 -3.122335 42 1 0 -3.541980 2.262168 2.294077 43 1 0 3.082639 -1.341131 3.205488 44 1 0 -2.695528 4.502742 -1.113360 45 1 0 5.102667 -0.932006 2.284627 46 1 0 3.095834 -0.119922 -1.425684 47 1 0 7.237116 -0.232959 1.296016 48 1 0 5.251786 0.581289 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065155 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802164 7 N 5.923244 4.725797 6.524354 2.776119 1.349364 8 N 7.145675 4.944603 6.338850 4.780482 2.188135 9 N 9.346871 12.839072 15.775455 9.535107 11.078649 10 C 3.854550 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361549 2.389612 3.834599 12 C 3.662770 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094624 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946706 3.789756 6.065032 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338692 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182873 6.602917 25 C 7.064437 5.350643 6.575793 4.015616 2.087523 26 C 4.701109 8.714802 12.425155 6.547425 7.725023 27 C 4.970870 8.057677 11.064636 4.905004 6.688811 28 C 6.075239 9.989726 13.528781 7.469771 8.744364 29 C 6.288261 9.419990 12.285300 6.074865 7.840376 30 C 6.762082 10.311605 13.470139 7.270902 8.800205 31 C 8.186766 11.701663 14.729317 8.496093 10.037665 32 H 2.769123 2.337694 6.065936 3.302333 4.099991 33 H 3.271454 3.889745 7.435385 2.588338 2.072547 34 H 3.395939 2.303301 6.348265 3.352709 2.058610 35 H 4.378569 4.951427 6.934979 2.524533 5.185750 36 H 4.785603 3.907390 5.443363 3.099034 5.164637 37 H 3.825301 4.602794 7.062299 3.843017 5.932344 38 H 5.198613 4.597105 6.384811 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570384 2.607621 5.836781 5.200680 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850978 3.412645 6.090061 4.873477 2.130943 43 H 2.446807 6.810664 11.100099 6.172390 6.682424 44 H 7.999586 6.352468 7.067400 4.610143 3.128699 45 H 4.432395 8.685981 12.661083 7.041720 7.965050 46 H 4.899611 7.440489 10.142809 3.980823 6.039764 47 H 6.775534 10.845989 14.521418 8.507390 9.647211 48 H 7.111893 9.900011 12.406604 6.233185 8.151590 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954657 2.253119 0.000000 9 N 7.606857 10.686803 12.684541 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574491 2.424895 3.605097 10.418724 1.545763 13 C 4.665271 3.410805 4.381638 11.814030 1.533405 14 C 3.019227 5.375893 7.007239 10.087741 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648322 12.914412 2.574927 17 C 5.491363 3.696592 4.702691 12.206116 2.546351 18 C 1.376179 5.981974 7.749327 6.861573 4.432243 19 C 6.845840 5.213176 5.191367 14.210643 3.864400 20 C 6.826389 4.720847 5.237971 13.559325 3.841438 21 C 6.047898 2.196903 1.322916 12.271466 3.592774 22 C 2.313636 6.461955 7.933926 7.770538 4.805819 23 C 7.388279 5.367058 5.445436 14.481184 4.329588 24 C 2.452006 6.698598 8.599575 5.392198 5.541385 25 C 6.393921 1.322884 1.352374 11.729572 4.116152 26 C 3.740934 7.871583 9.663094 4.830547 6.827413 27 C 2.827273 6.511949 8.592522 4.832112 5.603622 28 C 4.874852 8.731713 10.591240 3.508915 7.926341 29 C 4.211898 7.523643 9.620566 3.510231 6.895691 30 C 5.068025 8.580301 10.576026 2.591131 7.960844 31 C 6.462643 9.712726 11.714621 1.162478 9.278423 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442347 2.158854 34 H 4.052691 3.300425 3.916868 11.098553 2.193349 35 H 2.786644 5.283347 7.156328 9.301373 2.825795 36 H 4.056748 5.498583 6.956652 11.050956 2.763861 37 H 3.253734 6.380986 7.967313 10.130997 3.498647 38 H 3.779311 1.924603 4.053503 9.705137 1.932045 39 H 5.262973 3.549460 4.946781 11.503293 2.706995 40 H 7.578353 6.047561 5.742872 15.050580 4.727331 41 H 7.568411 5.299458 5.827951 13.969149 4.711577 42 H 6.398520 3.226009 2.151714 12.878638 4.001155 43 H 3.357428 7.319013 8.674757 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892275 4.950477 45 H 4.104282 8.276852 9.910821 5.632042 7.117902 46 H 2.445609 5.776025 7.936549 5.652445 4.823354 47 H 5.841744 9.677725 11.461568 3.490392 8.904961 48 H 4.841543 7.667862 9.824818 3.492912 7.224384 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604570 6.108635 5.428063 22 C 3.911239 4.570742 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562496 7.038336 5.324946 3.581464 25 C 5.633628 3.474077 4.211851 6.558673 6.141966 26 C 6.165915 6.696810 8.332073 6.600562 4.727167 27 C 5.215390 5.817229 7.052333 5.366760 4.118163 28 C 7.356754 7.825352 9.435241 7.674176 5.974062 29 C 6.577240 7.084475 8.321760 6.637847 5.503194 30 C 7.538503 7.999579 9.435857 7.695195 6.303438 31 C 8.912710 9.321940 10.734796 9.000627 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755431 3.871272 2.129542 3.635114 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463663 41 H 5.624589 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912437 6.384238 5.611315 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869964 8.599346 6.909099 4.857625 46 H 4.561165 5.220537 6.206717 4.603949 3.709169 47 H 8.296816 8.726550 10.419210 8.650238 6.871338 48 H 7.040630 7.519356 8.571965 6.966059 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287337 6.818530 4.491424 4.968084 22 C 6.653074 7.288289 1.372841 8.005441 8.554122 23 C 2.367677 2.385500 8.642316 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261214 9.159366 25 C 4.869841 4.320259 7.246765 5.536082 5.045457 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110647 7.571615 2.480084 9.410853 8.942284 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431089 8.739452 3.759510 10.714056 10.099492 30 C 10.461349 9.964246 4.270470 11.783222 11.337535 31 C 11.806495 11.181524 5.699102 13.113764 12.544876 32 H 2.737055 3.849673 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121119 35 H 4.555607 3.838194 4.085088 5.574612 4.989626 36 H 3.359767 2.996230 5.340807 4.140537 3.838753 37 H 4.536607 4.625542 4.294867 5.497350 5.570177 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410466 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662457 4.779955 7.091262 4.347834 5.340088 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756534 4.869187 7.952466 6.317575 5.499396 45 H 9.245047 9.539787 2.743336 10.612905 10.879467 46 H 7.347856 6.611941 2.666417 8.602732 7.970693 47 H 11.248745 11.171926 4.654449 12.614969 12.548753 48 H 9.771327 8.822306 4.627364 10.999172 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035109 8.843289 0.000000 24 C 7.812723 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589199 7.940992 0.000000 26 C 8.862141 3.026626 11.096590 1.402549 9.064187 27 C 7.970218 3.773517 9.753596 1.402124 7.743818 28 C 9.899355 4.409307 12.200116 2.423994 9.888171 29 C 9.106627 4.955320 10.987197 2.424555 8.688586 30 C 10.014685 5.216016 12.155832 2.801069 9.721303 31 C 11.241144 6.621022 13.425779 4.229721 10.797858 32 H 4.930325 4.212155 4.836413 5.685530 6.023367 33 H 3.204256 3.815496 6.126466 4.642676 3.869750 34 H 2.645209 4.589949 5.111002 6.037921 4.133856 35 H 6.389544 4.861604 5.729213 4.885453 6.511149 36 H 6.128663 5.779458 4.317199 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352016 7.578437 38 H 3.677785 5.656138 5.121141 5.612101 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999993 8.506777 2.161903 9.977061 6.282070 41 H 5.756056 9.426843 2.144175 9.832055 5.514584 42 H 1.081217 6.932734 5.129926 8.201115 3.147972 43 H 7.601873 1.080651 9.814571 2.947165 8.461401 44 H 3.133818 8.477071 6.176578 8.506076 1.081399 45 H 9.018567 2.730277 11.340668 2.164135 9.447447 46 H 7.359757 4.036574 8.847547 2.145799 7.026602 47 H 10.755752 5.070228 13.190916 3.407444 10.804871 48 H 9.430148 5.897186 11.140173 3.408207 8.785216 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722985 4.950999 6.823965 6.188670 7.029324 34 H 7.064719 6.497788 8.284423 7.805243 8.616545 35 H 6.221855 4.672657 7.160940 5.858511 7.009835 36 H 7.681650 6.353260 8.739100 7.592282 8.704867 37 H 6.510062 5.542097 7.606029 6.792134 7.733716 38 H 6.935833 5.266475 7.790153 6.342421 7.536053 39 H 8.799231 7.013720 9.684899 8.089070 9.373511 40 H 11.144193 10.235120 12.380564 11.565748 12.578987 41 H 11.211401 9.484436 12.144832 10.563666 11.854744 42 H 9.182161 8.519777 10.299922 9.712249 10.545982 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628446 8.158867 10.340777 8.982212 10.048080 45 H 1.085005 3.403576 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346558 3.260658 0.000000 34 H 9.978157 2.602798 1.779958 0.000000 35 H 8.251237 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498965 4.712835 4.525490 1.776459 37 H 9.042138 2.476301 4.854054 4.871675 1.774444 38 H 8.703378 4.031756 2.589335 3.459932 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528863 40 H 13.936276 4.492661 6.144198 4.648945 6.446967 41 H 12.999041 5.794676 6.597300 6.122058 5.549823 42 H 11.818805 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654397 5.370171 5.918748 44 H 11.027725 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837418 5.915381 7.075644 6.690397 46 H 4.597039 5.568312 4.474373 5.998650 3.809692 47 H 2.673509 8.950711 7.707120 9.120082 8.182325 48 H 2.674384 8.044788 6.687143 8.335626 6.072902 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691988 2.415592 0.000000 40 H 4.946919 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346112 4.635671 43 H 6.816072 5.598821 6.649547 8.330697 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098190 45 H 7.995453 6.727366 7.455585 9.302916 11.180914 46 H 5.518139 4.924135 4.365747 5.997842 9.479412 47 H 9.726739 8.522578 8.816984 10.741556 13.283000 48 H 7.835578 7.201577 6.436661 8.065931 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217522 0.000000 43 H 10.472027 7.596053 0.000000 44 H 5.778466 4.165007 9.283884 0.000000 45 H 11.649227 9.215897 2.257405 10.094287 0.000000 46 H 8.466179 7.973178 4.789497 7.416633 4.295727 47 H 13.195576 11.109037 4.704659 11.264518 2.453955 48 H 10.508268 10.125050 6.341306 8.960102 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758293 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473014913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2303 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000496 -0.000002512 -0.000001698 2 9 0.000000314 -0.000001839 -0.000000495 3 9 -0.000000326 0.000001096 0.000000297 4 8 -0.000000284 0.000001283 0.000000527 5 7 0.000000203 -0.000000634 0.000002094 6 7 0.000000065 -0.000000235 -0.000001107 7 7 -0.000000395 0.000000193 0.000003531 8 7 -0.000000221 -0.000000521 0.000004342 9 7 -0.000000350 0.000001943 -0.000000596 10 6 -0.000000047 0.000000113 0.000000155 11 6 0.000000138 -0.000000338 -0.000001217 12 6 0.000000067 -0.000000889 0.000001196 13 6 -0.000000196 0.000000281 0.000000154 14 6 -0.000000084 0.000000850 -0.000002233 15 6 0.000000261 -0.000000835 -0.000001447 16 6 0.000000322 -0.000000625 0.000000102 17 6 -0.000000261 0.000001579 0.000000573 18 6 0.000000233 -0.000000923 -0.000001406 19 6 0.000000111 -0.000000417 0.000000077 20 6 -0.000000289 0.000001898 0.000000477 21 6 0.000000405 -0.000001892 0.000003338 22 6 0.000000533 -0.000002241 -0.000001710 23 6 -0.000000170 0.000000877 0.000000237 24 6 0.000000046 -0.000000357 -0.000001235 25 6 0.000000043 0.000000040 0.000004064 26 6 0.000000249 -0.000001041 -0.000001457 27 6 -0.000000127 0.000000944 -0.000000781 28 6 0.000000153 -0.000000467 -0.000001259 29 6 -0.000000356 0.000001527 -0.000000651 30 6 -0.000000183 0.000000821 -0.000000869 31 6 -0.000000156 0.000001485 -0.000000763 32 1 0.000000270 -0.000001086 -0.000001613 33 1 0.000000140 -0.000001212 0.000001159 34 1 0.000000367 -0.000002007 0.000000816 35 1 -0.000000232 0.000001641 -0.000001955 36 1 -0.000000154 0.000001246 -0.000002207 37 1 0.000000022 0.000000565 -0.000003257 38 1 -0.000000259 0.000001144 0.000001468 39 1 -0.000000502 0.000002343 0.000000689 40 1 0.000000203 -0.000001187 -0.000000196 41 1 -0.000000586 0.000002839 0.000000766 42 1 0.000000270 -0.000002399 0.000003045 43 1 0.000000659 -0.000003048 -0.000001779 44 1 -0.000000417 0.000001012 0.000005012 45 1 0.000000463 -0.000002048 -0.000001764 46 1 -0.000000237 0.000001480 -0.000000601 47 1 0.000000255 -0.000000996 -0.000001491 48 1 -0.000000458 0.000002549 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005012 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000050 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= -2.36D-11 DEPred=-3.80D-12 R= 6.22D+00 Trust test= 6.22D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.40126878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 -0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77716 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 -0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 -0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 -0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 -0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89676 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.04150 D47 1.14074 -0.00000 0.00000 0.00000 0.00000 1.14074 D48 -3.09112 -0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 -0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 -0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 0.00000 0.00000 -0.00000 -0.00000 2.16579 D54 1.12586 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97615 -0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06591 -0.00000 0.00000 -0.00001 -0.00001 -3.06592 D57 -1.06801 0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02340 0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11751 -0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 -0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92640 -0.00000 0.00000 -0.00002 -0.00002 1.92638 D64 -1.24223 -0.00000 0.00000 -0.00002 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-3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 -0.00000 -0.00000 -0.00808 D85 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04983 -0.00000 0.00000 -0.00006 -0.00006 -3.04989 D90 0.09231 -0.00000 0.00000 -0.00006 -0.00006 0.09225 D91 0.09600 -0.00000 0.00000 -0.00007 -0.00007 0.09593 D92 -3.04505 -0.00000 0.00000 -0.00007 -0.00007 -3.04511 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 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D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.659267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706880 2.571205 2 9 0 -3.564571 -1.105343 1.741158 3 9 0 -7.000128 -1.093527 -1.430111 4 8 0 -0.861770 0.275516 -1.258412 5 7 0 -2.122326 2.034144 0.721393 6 7 0 1.547180 -1.025365 0.236483 7 7 0 -1.818846 2.733239 -0.392136 8 7 0 -3.501198 3.733155 0.724288 9 7 0 8.640360 0.951348 -1.672356 10 6 0 -1.551569 -0.213989 -0.138210 11 6 0 -0.886391 -1.566794 0.263275 12 6 0 -1.423473 0.801866 1.019811 13 6 0 -3.028292 -0.454893 -0.473745 14 6 0 -0.802930 -2.518163 -0.931513 15 6 0 0.476652 -1.387748 0.874394 16 6 0 -3.962204 -0.885188 0.468896 17 6 0 -3.505767 -0.253391 -1.770220 18 6 0 2.647605 -0.971220 1.061105 19 6 0 -5.297945 -1.106821 0.179749 20 6 0 -4.837858 -0.462809 -2.111794 21 6 0 -3.127393 2.640781 1.370118 22 6 0 2.399825 -1.308829 2.368513 23 6 0 -5.713299 -0.886416 -1.124704 24 6 0 3.942200 -0.567592 0.494654 25 6 0 -2.675538 3.740236 -0.346764 26 6 0 5.121644 -0.596073 1.253105 27 6 0 4.007570 -0.140710 -0.839306 28 6 0 6.330157 -0.206207 0.701569 29 6 0 5.211374 0.250798 -1.402161 30 6 0 6.381985 0.221105 -0.632911 31 6 0 7.627043 0.623641 -1.206359 32 1 0 -1.531031 -2.011386 1.027978 33 1 0 -0.364686 1.030357 1.166996 34 1 0 -1.837382 0.404566 1.946612 35 1 0 -0.144503 -2.104920 -1.696942 36 1 0 -1.792984 -2.678351 -1.366046 37 1 0 -0.405614 -3.485359 -0.613033 38 1 0 -1.054408 1.230757 -1.320724 39 1 0 -2.797402 0.069893 -2.524657 40 1 0 -5.986397 -1.439321 0.947382 41 1 0 -5.196550 -0.303419 -3.122346 42 1 0 -3.542029 2.262129 2.294093 43 1 0 3.082639 -1.341100 3.205490 44 1 0 -2.695557 4.502758 -1.113304 45 1 0 5.102650 -0.931855 2.284669 46 1 0 3.095869 -0.120067 -1.425736 47 1 0 7.237104 -0.232845 1.296046 48 1 0 5.251827 0.581109 -2.434721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432686 0.000000 3 F 8.741825 4.675483 0.000000 4 O 4.602942 4.267238 6.291518 0.000000 5 N 5.065133 3.602272 6.180958 2.932815 0.000000 6 N 2.560106 5.329206 8.708539 3.119302 4.802187 7 N 5.923218 4.725802 6.524355 2.776119 1.349363 8 N 7.145654 4.944603 6.338833 4.780476 2.188135 9 N 9.346873 12.839096 15.775457 9.535123 11.078713 10 C 3.854537 2.894600 5.668279 1.403671 2.473617 11 C 2.831475 3.093497 6.361550 2.389611 3.834600 12 C 3.662749 2.956702 6.379162 2.404757 1.447742 13 C 5.009913 2.369910 4.134969 2.417233 2.905930 14 C 3.915668 4.094617 6.378358 2.813355 5.019602 15 C 1.747746 4.142766 7.829402 3.017728 4.299702 16 C 5.223072 1.351011 3.588678 3.734102 3.459972 17 C 6.249380 3.613731 3.609994 2.744524 3.654430 18 C 2.535797 6.250727 9.964932 4.387508 5.647996 19 C 6.529322 2.332935 2.342915 4.864033 4.499289 20 C 7.394559 4.108449 2.353276 4.133118 4.651434 21 C 5.946687 3.789755 6.065016 4.199607 1.341273 22 C 1.711199 6.000750 10.140760 5.128620 5.859891 23 C 7.488705 3.588611 1.338692 4.990521 4.983255 24 C 3.976587 7.628536 11.122764 5.182876 6.602948 25 C 7.064412 5.350648 6.575788 4.015613 2.087523 26 C 4.701110 8.714808 12.425154 6.547413 7.725014 27 C 4.970871 8.057706 11.064643 4.905034 6.688901 28 C 6.075240 9.989736 13.528780 7.469765 8.744371 29 C 6.288262 9.420020 12.285306 6.074895 7.840469 30 C 6.762083 10.311626 13.470142 7.270914 8.800258 31 C 8.186768 11.701686 14.729319 8.496107 10.037725 32 H 2.769125 2.337696 6.065944 3.302334 4.099992 33 H 3.271427 3.889748 7.435384 2.588336 2.072547 34 H 3.395922 2.303306 6.348266 3.352709 2.058610 35 H 4.378583 4.951419 6.934963 2.524530 5.185747 36 H 4.785611 3.907376 5.443355 3.099044 5.164637 37 H 3.825321 4.602793 7.062300 3.843016 5.932344 38 H 5.198590 4.597108 6.384813 0.976462 2.440517 39 H 6.457111 4.490757 4.496051 2.322139 3.853680 40 H 6.932524 2.570383 2.607623 5.836780 5.200681 41 H 8.350051 5.192312 2.596309 4.753917 5.448796 42 H 5.850964 3.412640 6.090039 4.873471 2.130944 43 H 2.446806 6.810671 11.100102 6.172376 6.682415 44 H 7.999561 6.352474 7.067397 4.610142 3.128699 45 H 4.432396 8.685978 12.661080 7.041695 7.965002 46 H 4.899613 7.440527 10.142820 3.980878 6.039896 47 H 6.775534 10.845993 14.521414 8.507376 9.647196 48 H 7.111895 9.900048 12.406612 6.233230 8.151717 6 7 8 9 10 6 N 0.000000 7 N 5.084526 0.000000 8 N 6.954681 2.253118 0.000000 9 N 7.606857 10.686865 12.684628 0.000000 10 C 3.225053 2.970197 4.486079 10.372417 0.000000 11 C 2.493216 4.448519 5.927833 10.042245 1.560042 12 C 3.574515 2.424895 3.605097 10.418774 1.545763 13 C 4.665276 3.410807 4.381628 11.814043 1.533404 14 C 3.019218 5.375894 7.007232 10.087719 2.549315 15 C 1.297799 4.884255 6.486098 8.865858 2.552794 16 C 5.516065 4.292828 4.648316 12.914428 2.574927 17 C 5.491364 3.696590 4.702674 12.206121 2.546351 18 C 1.376179 5.981982 7.749346 6.861573 4.432247 19 C 6.845845 5.213180 5.191357 14.210655 3.864399 20 C 6.826389 4.720845 5.237951 13.559326 3.841438 21 C 6.047924 2.196903 1.322916 12.271546 3.592769 22 C 2.313635 6.461941 7.933924 7.770541 4.805814 23 C 7.388281 5.367059 5.445420 14.481189 4.329587 24 C 2.452006 6.698622 8.599612 5.392199 5.541394 25 C 6.393941 1.322884 1.352375 11.729648 4.116151 26 C 3.740936 7.871565 9.663087 4.830548 6.827409 27 C 2.827270 6.512040 8.592628 4.832112 5.603653 28 C 4.874853 8.731711 10.591253 3.508916 7.926342 29 C 4.211895 7.523739 9.620681 3.510231 6.895723 30 C 5.068025 8.580350 10.576095 2.591131 7.960861 31 C 6.462643 9.712784 11.714701 1.162478 9.278442 32 H 3.327775 4.960950 6.080586 10.932831 2.142673 33 H 2.957546 2.728605 4.163991 9.442405 2.158854 34 H 4.052716 3.300425 3.916869 11.098603 2.193349 35 H 2.786640 5.283344 7.156317 9.301354 2.825792 36 H 4.056743 5.498589 6.956645 11.050937 2.763864 37 H 3.253714 6.380987 7.967309 10.130952 3.498647 38 H 3.779318 1.924603 4.053499 9.705166 1.932046 39 H 5.262973 3.549455 4.946763 11.503295 2.706995 40 H 7.578359 6.047566 5.742865 15.050593 4.727330 41 H 7.568410 5.299455 5.827928 13.969144 4.711576 42 H 6.398549 3.226009 2.151714 12.878722 4.001149 43 H 3.357428 7.318996 8.674753 7.741897 5.824653 44 H 7.098090 2.102356 2.148974 11.892353 4.950477 45 H 4.104288 8.276793 9.910767 5.632042 7.117886 46 H 2.445603 5.776168 7.936701 5.652445 4.823404 47 H 5.841746 9.677698 11.461553 3.490394 8.904955 48 H 4.841539 7.668000 9.824977 3.492912 7.224426 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069018 0.000000 15 C 1.504463 2.902763 3.869409 2.485250 0.000000 16 C 3.157134 3.097550 1.394962 3.822142 4.485581 17 C 3.566688 3.637828 1.396221 3.624631 4.913289 18 C 3.671562 4.440632 5.902386 4.274313 2.218422 19 C 4.436256 4.400037 2.450182 4.840657 5.823008 20 C 4.740657 4.802539 2.440860 4.679550 6.165781 21 C 4.893963 2.531337 3.604560 6.108628 5.428069 22 C 3.911238 4.570737 6.186444 4.755029 2.436640 23 C 5.068377 5.084471 2.796288 5.177997 6.524049 24 C 4.936317 5.562523 7.038342 5.324936 3.581464 25 C 5.633628 3.474077 4.211848 6.558670 6.141966 26 C 6.165917 6.696806 8.332070 6.600573 4.727168 27 C 5.215386 5.817301 7.052354 5.366721 4.118161 28 C 7.356756 7.825361 9.435241 7.674179 5.974063 29 C 6.577237 7.084548 8.321781 6.637808 5.503192 30 C 7.538502 7.999621 9.435868 7.695177 6.303438 31 C 8.912709 9.321987 10.734808 9.000606 7.713839 32 H 1.094529 2.815319 2.630519 2.150944 2.107915 33 H 2.798942 1.093116 3.463061 4.145816 2.576955 34 H 2.761208 1.090013 2.831089 4.230371 3.117178 35 H 2.163892 4.179224 3.540486 1.090952 2.740791 36 H 2.170751 4.235655 2.695543 1.093017 3.440418 37 H 2.163321 4.699204 4.010183 1.093050 2.718603 38 H 3.219250 2.407958 2.730385 3.777450 3.744230 39 H 3.755433 3.871269 2.129542 3.635115 4.939402 40 H 5.147264 5.084137 3.426236 5.618050 6.463667 41 H 5.624590 5.710974 3.426277 5.385975 7.023881 42 H 5.083039 2.871314 3.912424 6.384230 5.611323 43 H 4.945782 5.447434 7.187879 5.796371 3.496763 44 H 6.481320 4.457014 5.009795 7.273817 6.979392 45 H 6.352778 6.869930 8.599334 6.909130 4.857630 46 H 4.561159 5.220643 6.206750 4.603885 3.709166 47 H 8.296819 8.726542 10.419204 8.650251 6.871339 48 H 7.040624 7.519451 8.571994 6.966003 6.134243 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811437 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733841 4.287321 6.818551 4.491414 4.968066 22 C 6.653077 7.288284 1.372840 8.005446 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910824 7.791059 1.469612 9.261222 9.159366 25 C 4.869842 4.320251 7.246776 5.536082 5.045448 26 C 9.122218 9.148232 2.509675 10.487173 10.513419 27 C 8.110668 7.571627 2.480084 9.410869 8.942291 28 C 10.317357 10.141863 3.778320 11.674595 11.519784 29 C 9.431111 8.739463 3.759510 10.714073 10.099499 30 C 10.461362 9.964249 4.270471 11.783233 11.337535 31 C 11.806510 11.181529 5.699103 13.113776 12.544877 32 H 2.737059 3.849680 4.306280 3.965775 4.815741 33 H 4.135069 4.487944 3.618206 5.466190 5.743630 34 H 2.891708 4.126894 4.774099 4.169124 5.121119 35 H 4.555595 3.838181 4.085090 5.574598 4.989611 36 H 3.359756 2.996234 5.340805 4.140525 3.838753 37 H 4.536606 4.625544 4.294855 5.497350 5.570178 38 H 4.016869 2.900672 4.922064 5.071814 4.220006 39 H 3.351164 1.084190 6.602251 3.866676 2.148880 40 H 2.152527 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915042 3.399936 1.084103 42 H 3.662444 4.779937 7.091289 4.347817 5.340066 43 H 7.571434 8.327538 2.219110 8.913147 9.580145 44 H 5.756536 4.869181 7.952475 6.317577 5.499390 45 H 9.245041 9.539774 2.743338 10.612902 10.879458 46 H 7.347887 6.611963 2.666417 8.602755 7.970707 47 H 11.248744 11.171916 4.654449 12.614968 12.548744 48 H 9.771355 8.822324 4.627364 10.999193 10.148684 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035094 8.843290 0.000000 24 C 7.812762 2.537657 9.795542 0.000000 25 C 2.088219 7.656703 5.589194 7.941022 0.000000 26 C 8.862140 3.026625 11.096588 1.402549 9.064171 27 C 7.970316 3.773520 9.753606 1.402124 7.743918 28 C 9.899371 4.409307 12.200115 2.423995 9.888173 29 C 9.106733 4.955323 10.987207 2.424555 8.688695 30 C 10.014750 5.216018 12.155836 2.801070 9.721362 31 C 11.241218 6.621024 13.425784 4.229722 10.797928 32 H 4.930323 4.212155 4.836420 5.685529 6.023368 33 H 3.204259 3.815488 6.126465 4.642710 3.869749 34 H 2.645209 4.589951 5.111002 6.037951 4.133857 35 H 6.389536 4.861614 5.729198 4.885449 6.511142 36 H 6.128655 5.779462 4.317192 6.388259 6.558666 37 H 6.990749 4.636528 5.931934 5.351993 7.578436 38 H 3.677780 5.656120 5.121143 5.612108 3.142316 39 H 4.678422 7.270156 3.372959 7.412481 4.269601 40 H 4.999985 8.506784 2.161903 9.977070 6.282071 41 H 5.756037 9.426839 2.144175 9.832051 5.514572 42 H 1.081217 6.932741 5.129905 8.201158 3.147973 43 H 7.601872 1.080651 9.814573 2.947167 8.461388 44 H 3.133819 8.477057 6.176576 8.506103 1.081399 45 H 9.018522 2.730275 11.340663 2.164136 9.447385 46 H 7.359896 4.036578 8.847562 2.145799 7.026753 47 H 10.755743 5.070227 13.190911 3.407444 10.804845 48 H 9.430290 5.897189 11.140187 3.408207 8.785372 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805283 6.136960 8.072391 7.515522 8.387991 33 H 5.722980 4.951087 6.823975 6.188757 7.029375 34 H 7.064720 6.497856 8.284436 7.805311 8.616588 35 H 6.221872 4.672619 7.160948 5.858474 7.009821 36 H 7.681661 6.353228 8.739105 7.592249 8.704852 37 H 6.510071 5.542028 7.606026 6.792065 7.733678 38 H 6.935814 5.266527 7.790144 6.342474 7.536075 39 H 8.799221 7.013730 9.684891 8.089080 9.373511 40 H 11.144196 10.235137 12.380570 11.565765 12.578999 41 H 11.211393 9.484438 12.144824 10.563667 11.854740 42 H 9.182167 8.519875 10.299945 9.712353 10.546050 43 H 2.919660 4.319353 4.254877 5.319408 5.297121 44 H 9.628426 8.158969 10.340775 8.982325 10.048138 45 H 1.085005 3.403577 2.130621 3.873397 3.387962 46 H 3.392127 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084860 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788051 0.000000 33 H 8.346614 3.260657 0.000000 34 H 9.978204 2.602799 1.779958 0.000000 35 H 8.251220 3.058822 4.252126 4.736966 0.000000 36 H 9.983264 2.498962 4.712839 4.525489 1.776459 37 H 9.042096 2.476303 4.854057 4.871680 1.774444 38 H 8.703405 4.031756 2.589330 3.459931 3.477960 39 H 10.522053 4.307741 4.524257 4.585400 3.528853 40 H 13.936290 4.492665 6.144199 4.648947 6.446953 41 H 12.999037 5.794683 6.597296 6.122057 5.549807 42 H 11.818882 4.889794 3.589306 2.545015 6.822218 43 H 6.631458 5.145561 4.654386 5.370171 5.918758 44 H 11.027795 6.955233 4.763433 5.186012 7.107033 45 H 4.580329 6.837426 5.915338 7.075616 6.690435 46 H 4.597038 5.568303 4.474503 5.998745 3.809620 47 H 2.673509 8.950713 7.707110 9.120078 8.182344 48 H 2.674384 8.044779 6.687257 8.335714 6.072845 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978527 4.812849 0.000000 39 H 3.147075 4.691991 2.415592 0.000000 40 H 4.946904 6.145430 6.049639 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298467 42 H 6.392505 7.163945 4.507648 5.346094 4.635655 43 H 6.816075 5.598828 6.649528 8.330688 9.346449 44 H 7.242019 8.324910 3.666385 4.653233 7.098194 45 H 7.995483 6.727409 7.455543 9.302900 11.180914 46 H 5.518086 4.924029 4.365840 5.997863 9.479435 47 H 9.726754 8.522592 8.816961 10.741543 13.283002 48 H 7.835529 7.201483 6.436741 8.065948 11.908755 41 42 43 44 45 41 H 0.000000 42 H 6.217498 0.000000 43 H 10.472022 7.596060 0.000000 44 H 5.778456 4.165007 9.283868 0.000000 45 H 11.649217 9.215861 2.257396 10.094219 0.000000 46 H 8.466186 7.973310 4.789504 7.416788 4.295727 47 H 13.195564 11.109037 4.704656 11.264486 2.453953 48 H 10.508272 10.125187 6.341312 8.960266 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758299 0.0625711 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5466826769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000002478 -0.000001837 2 9 0.000000497 -0.000001863 -0.000000217 3 9 0.000000099 0.000001157 0.000000443 4 8 -0.000000105 0.000000992 0.000000435 5 7 -0.000000226 -0.000001043 0.000002612 6 7 0.000000289 -0.000000048 -0.000001502 7 7 0.000000564 0.000000464 0.000002584 8 7 0.000000261 -0.000001109 0.000004717 9 7 -0.000000199 0.000002019 -0.000000634 10 6 0.000000172 0.000000070 0.000000014 11 6 -0.000000007 -0.000000341 -0.000001210 12 6 0.000000231 -0.000001186 0.000001193 13 6 0.000000055 0.000000414 0.000000183 14 6 -0.000000033 0.000000736 -0.000002336 15 6 0.000000027 -0.000000952 -0.000001065 16 6 -0.000000400 -0.000000751 -0.000000064 17 6 -0.000000438 0.000001557 0.000000360 18 6 -0.000000009 -0.000001046 -0.000001357 19 6 0.000000373 -0.000000348 0.000000112 20 6 -0.000000525 0.000001802 0.000000708 21 6 -0.000000237 -0.000000876 0.000003295 22 6 0.000000589 -0.000002262 -0.000001433 23 6 -0.000000429 0.000000877 -0.000000000 24 6 0.000000297 -0.000000288 -0.000001116 25 6 -0.000000825 0.000000065 0.000004553 26 6 0.000000299 -0.000001135 -0.000001321 27 6 -0.000000206 0.000001016 -0.000000993 28 6 0.000000215 -0.000000526 -0.000001083 29 6 -0.000000306 0.000001602 -0.000000715 30 6 -0.000000040 0.000000902 -0.000000981 31 6 -0.000000493 0.000001340 -0.000000654 32 1 0.000000228 -0.000000998 -0.000001608 33 1 0.000000223 -0.000001172 0.000001188 34 1 0.000000305 -0.000002008 0.000000795 35 1 -0.000000231 0.000001664 -0.000001931 36 1 -0.000000121 0.000001293 -0.000002169 37 1 -0.000000036 0.000000612 -0.000003197 38 1 -0.000000386 0.000001391 0.000001486 39 1 -0.000000404 0.000002340 0.000000702 40 1 0.000000195 -0.000001167 -0.000000274 41 1 -0.000000583 0.000002835 0.000000739 42 1 0.000000439 -0.000002370 0.000002785 43 1 0.000000631 -0.000003051 -0.000001859 44 1 -0.000000273 0.000000857 0.000004979 45 1 0.000000457 -0.000002060 -0.000001889 46 1 -0.000000274 0.000001502 -0.000000574 47 1 0.000000272 -0.000001019 -0.000001525 48 1 -0.000000483 0.000002591 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000092 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= 2.73D-11 DEPred=-1.66D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.07381966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34845 0.65155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 -0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91958 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 -0.00000 0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 -0.00000 0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 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1.92739 A55 2.14396 -0.00000 -0.00000 0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 -0.00000 -0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 -0.00000 0.00000 2.10745 A59 2.25351 0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 -0.00000 0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 -0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 -0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 -0.00000 0.00000 -0.00000 0.00000 2.15769 A69 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 -0.00000 0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 -0.00000 0.00000 2.07281 A72 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A73 2.07279 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-0.00000 -0.00000 -0.72511 D7 1.39699 -0.00000 -0.00000 -0.00000 -0.00000 1.39698 D8 3.10357 -0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D10 -0.98875 -0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 0.00000 0.00000 0.00000 0.00000 1.09639 D12 -3.12600 -0.00000 0.00000 0.00000 0.00001 -3.12599 D13 2.10484 0.00000 0.00001 0.00000 0.00001 2.10485 D14 -2.09320 0.00000 0.00001 0.00000 0.00001 -2.09319 D15 -0.03241 0.00000 0.00001 0.00000 0.00001 -0.03240 D16 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 -0.00000 -0.00000 -0.00000 -3.10362 D19 0.04528 -0.00000 -0.00000 -0.00000 -0.00000 0.04527 D20 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12303 D22 0.00331 0.00000 -0.00000 0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 0.00000 0.00000 0.00827 D27 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 -0.00000 -0.00000 -0.00000 -0.00000 -0.00821 D29 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00000 0.00000 -0.91714 D31 1.24912 0.00000 0.00000 0.00000 0.00000 1.24912 D32 -2.98517 0.00000 0.00000 0.00000 0.00000 -2.98517 D33 -2.98774 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 -0.00000 0.00000 0.00000 0.00000 -0.82147 D35 1.22742 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00000 0.00001 1.17938 D37 -2.93754 0.00000 0.00000 0.00000 0.00001 -2.93754 D38 -0.88865 0.00000 0.00000 0.00000 0.00001 -0.88864 D39 1.16920 0.00000 0.00000 -0.00000 0.00000 1.16920 D40 -0.91524 0.00000 -0.00000 -0.00000 -0.00000 -0.91524 D41 -3.01619 0.00000 -0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 0.00000 0.00000 -0.00000 0.00000 1.13601 D44 -0.96493 0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 -0.00000 -0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 -0.00000 -0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 -0.00000 -0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 -0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 -0.00000 0.00000 -0.00000 0.00000 1.13172 D51 -2.00470 -0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 0.00000 0.00000 0.00000 0.00000 -0.98097 D53 2.16579 0.00000 0.00000 0.00000 0.00000 2.16579 D54 1.12586 0.00000 0.00000 0.00000 0.00001 1.12586 D55 -0.97615 0.00000 0.00000 0.00000 0.00001 -0.97615 D56 -3.06592 0.00000 0.00000 0.00000 0.00001 -3.06591 D57 -1.06802 -0.00000 0.00000 0.00000 0.00001 -1.06801 D58 3.11316 -0.00000 0.00000 0.00000 0.00001 3.11316 D59 1.02340 0.00000 0.00000 0.00000 0.00001 1.02340 D60 -3.11751 0.00000 0.00000 0.00000 0.00001 -3.11751 D61 1.06366 -0.00000 0.00000 0.00000 0.00001 1.06367 D62 -1.02610 0.00000 0.00000 0.00000 0.00001 -1.02609 D63 1.92638 0.00000 0.00002 0.00000 0.00002 1.92639 D64 -1.24225 0.00000 0.00001 0.00000 0.00002 -1.24224 D65 -2.17901 0.00000 0.00002 0.00000 0.00002 -2.17899 D66 0.93555 0.00000 0.00002 0.00000 0.00002 0.93557 D67 -0.11187 0.00000 0.00002 0.00000 0.00002 -0.11185 D68 3.00269 0.00000 0.00002 0.00000 0.00002 3.00270 D69 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D70 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 -0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 -0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D86 -3.13585 -0.00000 0.00000 -0.00000 0.00000 -3.13585 D87 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D89 -3.04989 0.00000 0.00004 -0.00000 0.00004 -3.04985 D90 0.09225 0.00000 0.00004 -0.00000 0.00004 0.09229 D91 0.09593 0.00000 0.00004 -0.00000 0.00004 0.09597 D92 -3.04511 0.00000 0.00004 -0.00000 0.00004 -3.04507 D93 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 -0.00000 0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 -0.00000 0.00000 -0.00000 3.13749 D120 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.438119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706904 2.571203 2 9 0 -3.564565 -1.105322 1.741167 3 9 0 -7.000135 -1.093523 -1.430088 4 8 0 -0.861770 0.275494 -1.258428 5 7 0 -2.122308 2.034145 0.721371 6 7 0 1.547175 -1.025369 0.236486 7 7 0 -1.818833 2.733229 -0.392167 8 7 0 -3.501164 3.733169 0.724267 9 7 0 8.640345 0.951397 -1.672335 10 6 0 -1.551567 -0.213998 -0.138218 11 6 0 -0.886395 -1.566802 0.263277 12 6 0 -1.423461 0.801866 1.019795 13 6 0 -3.028293 -0.454897 -0.473745 14 6 0 -0.802938 -2.518181 -0.931504 15 6 0 0.476648 -1.387759 0.874395 16 6 0 -3.962204 -0.885178 0.468904 17 6 0 -3.505773 -0.253407 -1.770220 18 6 0 2.647601 -0.971230 1.061107 19 6 0 -5.297947 -1.106808 0.179765 20 6 0 -4.837866 -0.462822 -2.111787 21 6 0 -3.127362 2.640798 1.370102 22 6 0 2.399824 -1.308851 2.368512 23 6 0 -5.713305 -0.886414 -1.124688 24 6 0 3.942194 -0.567592 0.494658 25 6 0 -2.675517 3.740233 -0.346794 26 6 0 5.121646 -0.596119 1.253094 27 6 0 4.007553 -0.140653 -0.839284 28 6 0 6.330157 -0.206241 0.701563 29 6 0 5.211355 0.250868 -1.402135 30 6 0 6.381974 0.221130 -0.632899 31 6 0 7.627030 0.623679 -1.206343 32 1 0 -1.531039 -2.011385 1.027982 33 1 0 -0.364672 1.030351 1.166974 34 1 0 -1.837369 0.404574 1.946599 35 1 0 -0.144503 -2.104949 -1.696932 36 1 0 -1.792992 -2.678364 -1.366040 37 1 0 -0.405632 -3.485378 -0.613014 38 1 0 -1.054408 1.230735 -1.320749 39 1 0 -2.797409 0.069865 -2.524663 40 1 0 -5.986398 -1.439297 0.947404 41 1 0 -5.196561 -0.303442 -3.122339 42 1 0 -3.541991 2.262157 2.294085 43 1 0 3.082639 -1.341125 3.205488 44 1 0 -2.695537 4.502747 -1.113341 45 1 0 5.102659 -0.931950 2.284643 46 1 0 3.095846 -0.119975 -1.425703 47 1 0 7.237111 -0.232915 1.296028 48 1 0 5.251800 0.581225 -2.434681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602954 4.267238 6.291518 0.000000 5 N 5.065149 3.602269 6.180961 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802171 7 N 5.923237 4.725798 6.524354 2.776119 1.349363 8 N 7.145669 4.944604 6.338849 4.780481 2.188135 9 N 9.346872 12.839078 15.775456 9.535112 11.078668 10 C 3.854546 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361548 2.389612 3.834599 12 C 3.662764 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369910 4.134969 2.417234 2.905932 14 C 3.915660 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017732 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459972 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250718 9.964929 4.387510 5.647985 19 C 6.529319 2.332935 2.342915 4.864033 4.499289 20 C 7.394560 4.108449 2.353276 4.133119 4.651439 21 C 5.946699 3.789757 6.065031 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128629 5.859895 23 C 7.488704 3.588611 1.338692 4.990522 4.983258 24 C 3.976586 7.628524 11.122762 5.182874 6.602926 25 C 7.064429 5.350644 6.575793 4.015616 2.087523 26 C 4.701110 8.714802 12.425154 6.547421 7.725017 27 C 4.970870 8.057686 11.064638 4.905015 6.688841 28 C 6.075239 9.989728 13.528780 7.469769 8.744363 29 C 6.288261 9.419999 12.285303 6.074875 7.840406 30 C 6.762082 10.311610 13.470140 7.270906 8.800221 31 C 8.186767 11.701669 14.729318 8.496097 10.037683 32 H 2.769124 2.337694 6.065937 3.302333 4.099990 33 H 3.271446 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303302 6.348265 3.352709 2.058610 35 H 4.378573 4.951424 6.934975 2.524533 5.185750 36 H 4.785605 3.907386 5.443360 3.099037 5.164637 37 H 3.825306 4.602792 7.062298 3.843017 5.932344 38 H 5.198607 4.597106 6.384811 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853686 40 H 6.932520 2.570384 2.607621 5.836781 5.200681 41 H 8.350053 5.192312 2.596309 4.753918 5.448802 42 H 5.850972 3.412645 6.090059 4.873476 2.130944 43 H 2.446807 6.810665 11.100099 6.172387 6.682422 44 H 7.999579 6.352470 7.067400 4.610143 3.128699 45 H 4.432395 8.685978 12.661081 7.041711 7.965030 46 H 4.899611 7.440501 10.142813 3.980842 6.039809 47 H 6.775534 10.845988 14.521416 8.507385 9.647202 48 H 7.111894 9.900023 12.406608 6.233200 8.151633 6 7 8 9 10 6 N 0.000000 7 N 5.084512 0.000000 8 N 6.954663 2.253119 0.000000 9 N 7.606857 10.686822 12.684566 0.000000 10 C 3.225047 2.970196 4.486083 10.372403 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574498 2.424895 3.605097 10.418739 1.545763 13 C 4.665272 3.410805 4.381637 11.814034 1.533405 14 C 3.019225 5.375894 7.007238 10.087735 2.549315 15 C 1.297799 4.884255 6.486095 8.865858 2.552794 16 C 5.516060 4.292825 4.648323 12.914416 2.574927 17 C 5.491363 3.696591 4.702689 12.206118 2.546351 18 C 1.376179 5.981977 7.749332 6.861573 4.432244 19 C 6.845841 5.213177 5.191367 14.210646 3.864400 20 C 6.826389 4.720846 5.237969 13.559326 3.841438 21 C 6.047905 2.196903 1.322916 12.271489 3.592773 22 C 2.313635 6.461952 7.933925 7.770539 4.805818 23 C 7.388279 5.367058 5.445435 14.481186 4.329588 24 C 2.452006 6.698605 8.599585 5.392199 5.541388 25 C 6.393927 1.322884 1.352374 11.729595 4.116152 26 C 3.740935 7.871575 9.663087 4.830547 6.827411 27 C 2.827272 6.511980 8.592557 4.832112 5.603632 28 C 4.874853 8.731711 10.591239 3.508915 7.926340 29 C 4.211897 7.523676 9.620603 3.510231 6.895701 30 C 5.068025 8.580316 10.576045 2.591131 7.960849 31 C 6.462643 9.712744 11.714644 1.162478 9.278428 32 H 3.327776 4.960948 6.080587 10.932833 2.142672 33 H 2.957524 2.728607 4.163989 9.442364 2.158854 34 H 4.052698 3.300425 3.916868 11.098567 2.193349 35 H 2.786642 5.283347 7.156327 9.301367 2.825795 36 H 4.056746 5.498584 6.956651 11.050950 2.763862 37 H 3.253729 6.380986 7.967313 10.130984 3.498647 38 H 3.779314 1.924603 4.053503 9.705147 1.932045 39 H 5.262973 3.549458 4.946779 11.503294 2.706995 40 H 7.578354 6.047563 5.742872 15.050584 4.727331 41 H 7.568411 5.299457 5.827948 13.969148 4.711577 42 H 6.398527 3.226009 2.151714 12.878661 4.001154 43 H 3.357428 7.319010 8.674755 7.741893 5.824659 44 H 7.098077 2.102355 2.148974 11.892299 4.950476 45 H 4.104284 8.276830 9.910797 5.632042 7.117896 46 H 2.445607 5.776075 7.936602 5.652445 4.823371 47 H 5.841745 9.677713 11.461557 3.490393 8.904958 48 H 4.841542 7.667910 9.824871 3.492912 7.224398 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822146 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840661 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604569 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562503 7.038338 5.324943 3.581464 25 C 5.633628 3.474077 4.211850 6.558672 6.141966 26 C 6.165916 6.696806 8.332072 6.600567 4.727167 27 C 5.215388 5.817253 7.052340 5.366747 4.118163 28 C 7.356755 7.825353 9.435240 7.674178 5.974063 29 C 6.577239 7.084499 8.321767 6.637834 5.503193 30 C 7.538502 7.999591 9.435860 7.695190 6.303438 31 C 8.912709 9.321954 10.734799 9.000621 7.713839 32 H 1.094529 2.815319 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117171 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084137 3.426236 5.618055 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083041 2.871313 3.912436 6.384237 5.611316 43 H 4.945782 5.447440 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352774 6.869950 8.599341 6.909111 4.857627 46 H 4.561163 5.220573 6.206728 4.603926 3.709168 47 H 8.296817 8.726545 10.419207 8.650244 6.871339 48 H 7.040627 7.519388 8.571975 6.966040 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733849 4.287335 6.818535 4.491424 4.968082 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261216 9.159366 25 C 4.869841 4.320258 7.246768 5.536082 5.045456 26 C 9.122216 9.148237 2.509675 10.487171 10.513423 27 C 8.110654 7.571620 2.480084 9.410858 8.942287 28 C 10.317353 10.141866 3.778320 11.674592 11.519788 29 C 9.431095 8.739456 3.759510 10.714061 10.099495 30 C 10.461352 9.964247 4.270471 11.783225 11.337535 31 C 11.806499 11.181526 5.699103 13.113767 12.544877 32 H 2.737055 3.849675 4.306280 3.965769 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891706 4.126894 4.774085 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359764 2.996230 5.340806 4.140533 3.838753 37 H 4.536605 4.625542 4.294864 5.497349 5.570176 38 H 4.016868 2.900671 4.922068 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662456 4.779953 7.091268 4.347833 5.340086 43 H 7.571432 8.327543 2.219110 8.913143 9.580147 44 H 5.756534 4.869186 7.952469 6.317576 5.499395 45 H 9.245044 9.539782 2.743337 10.612902 10.879464 46 H 7.347866 6.611949 2.666417 8.602739 7.970699 47 H 11.248743 11.171922 4.654449 12.614967 12.548750 48 H 9.771336 8.822313 4.627364 10.999179 10.148678 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812733 2.537657 9.795540 0.000000 25 C 2.088218 7.656710 5.589199 7.941001 0.000000 26 C 8.862136 3.026625 11.096589 1.402549 9.064179 27 C 7.970249 3.773518 9.753600 1.402124 7.743852 28 C 9.899356 4.409307 12.200115 2.423995 9.888168 29 C 9.106660 4.955321 10.987201 2.424555 8.688622 30 C 10.014703 5.216017 12.155833 2.801069 9.721321 31 C 11.241164 6.621023 13.425780 4.229721 10.797879 32 H 4.930324 4.212156 4.836414 5.685530 6.023367 33 H 3.204256 3.815494 6.126466 4.642685 3.869749 34 H 2.645208 4.589949 5.111002 6.037930 4.133856 35 H 6.389544 4.861606 5.729210 4.885451 6.511149 36 H 6.128662 5.779459 4.317197 6.388264 6.558665 37 H 6.990751 4.636524 5.931932 5.352010 7.578437 38 H 3.677784 5.656134 5.121141 5.612104 3.142318 39 H 4.678436 7.270162 3.372959 7.412483 4.269610 40 H 4.999994 8.506778 2.161903 9.977063 6.282071 41 H 5.756054 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932734 5.129924 8.201125 3.147973 43 H 7.601872 1.080651 9.814572 2.947166 8.461398 44 H 3.133819 8.477067 6.176578 8.506085 1.081399 45 H 9.018546 2.730277 11.340666 2.164136 9.447422 46 H 7.359804 4.036575 8.847552 2.145799 7.026655 47 H 10.755743 5.070228 13.190914 3.407444 10.804858 48 H 9.430195 5.897187 11.140179 3.408207 8.785269 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515526 8.387992 33 H 5.722980 4.951028 6.823965 6.188698 7.029339 34 H 7.064717 6.497810 8.284425 7.805265 8.616557 35 H 6.221861 4.672643 7.160943 5.858498 7.009830 36 H 7.681655 6.353249 8.739103 7.592270 8.704862 37 H 6.510068 5.542075 7.606031 6.792112 7.733705 38 H 6.935827 5.266494 7.790150 6.342440 7.536060 39 H 8.799228 7.013725 9.684897 8.089075 9.373512 40 H 11.144193 10.235126 12.380565 11.565754 12.578990 41 H 11.211399 9.484438 12.144830 10.563667 11.854744 42 H 9.182157 8.519808 10.299924 9.712281 10.546000 43 H 2.919662 4.319350 4.254877 5.319404 5.297118 44 H 9.628437 8.158902 10.340774 8.982250 10.048098 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346574 3.260657 0.000000 34 H 9.978171 2.602797 1.779958 0.000000 35 H 8.251231 3.058822 4.252122 4.736964 0.000000 36 H 9.983275 2.498964 4.712836 4.525489 1.776459 37 H 9.042126 2.476301 4.854055 4.871676 1.774444 38 H 8.703388 4.031756 2.589335 3.459933 3.477963 39 H 10.522053 4.307735 4.524260 4.585400 3.528862 40 H 13.936280 4.492661 6.144198 4.648945 6.446964 41 H 12.999041 5.794677 6.597299 6.122058 5.549820 42 H 11.818826 4.889796 3.589302 2.545015 6.822226 43 H 6.631455 5.145561 4.654394 5.370172 5.918750 44 H 11.027747 6.955231 4.763434 5.186011 7.107039 45 H 4.580329 6.837421 5.915363 7.075632 6.690410 46 H 4.597039 5.568309 4.474417 5.998682 3.809665 47 H 2.673509 8.950712 7.707113 9.120078 8.182332 48 H 2.674384 8.044785 6.687181 8.335655 6.072882 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147066 4.691989 2.415592 0.000000 40 H 4.946915 6.145429 6.049638 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392516 7.163948 4.507653 5.346109 4.635670 43 H 6.816072 5.598822 6.649544 8.330695 9.346444 44 H 7.242016 8.324911 3.666386 4.653241 7.098191 45 H 7.995465 6.727384 7.455571 9.302911 11.180913 46 H 5.518120 4.924099 4.365781 5.997850 9.479420 47 H 9.726745 8.522587 8.816976 10.741552 13.283000 48 H 7.835560 7.201547 6.436689 8.065938 11.908741 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472025 7.596053 0.000000 44 H 5.778464 4.165007 9.283881 0.000000 45 H 11.649224 9.215878 2.257402 10.094261 0.000000 46 H 8.466183 7.973222 4.789500 7.416688 4.295727 47 H 13.195572 11.109030 4.704658 11.264504 2.453955 48 H 10.508271 10.125094 6.341308 8.960159 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625714 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470633330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2723 1894. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000002510 -0.000001739 2 9 0.000000385 -0.000001872 -0.000000262 3 9 -0.000000168 0.000001124 0.000000340 4 8 -0.000000219 0.000001109 0.000000496 5 7 0.000000008 -0.000000915 0.000002653 6 7 0.000000118 -0.000000168 -0.000001266 7 7 -0.000000069 0.000000367 0.000002896 8 7 0.000000106 -0.000001032 0.000004384 9 7 -0.000000351 0.000001938 -0.000000595 10 6 0.000000024 0.000000039 0.000000177 11 6 0.000000104 -0.000000302 -0.000001323 12 6 0.000000204 -0.000001153 0.000001127 13 6 -0.000000016 0.000000359 0.000000196 14 6 -0.000000064 0.000000868 -0.000002249 15 6 0.000000198 -0.000000872 -0.000001298 16 6 0.000000003 -0.000000649 -0.000000052 17 6 -0.000000358 0.000001587 0.000000435 18 6 0.000000201 -0.000000989 -0.000001357 19 6 0.000000067 -0.000000391 -0.000000047 20 6 -0.000000421 0.000001848 0.000000569 21 6 0.000000019 -0.000001284 0.000003233 22 6 0.000000483 -0.000002242 -0.000001595 23 6 -0.000000181 0.000000861 0.000000293 24 6 0.000000143 -0.000000347 -0.000001195 25 6 -0.000000344 0.000000323 0.000004361 26 6 0.000000281 -0.000001044 -0.000001444 27 6 -0.000000153 0.000000959 -0.000000831 28 6 0.000000140 -0.000000443 -0.000001336 29 6 -0.000000200 0.000001550 -0.000000621 30 6 -0.000000096 0.000000859 -0.000000909 31 6 -0.000000332 0.000001430 -0.000000690 32 1 0.000000265 -0.000001085 -0.000001583 33 1 0.000000204 -0.000001162 0.000001167 34 1 0.000000339 -0.000001995 0.000000822 35 1 -0.000000244 0.000001635 -0.000001937 36 1 -0.000000156 0.000001254 -0.000002200 37 1 0.000000015 0.000000566 -0.000003245 38 1 -0.000000313 0.000001285 0.000001509 39 1 -0.000000454 0.000002353 0.000000673 40 1 0.000000243 -0.000001174 -0.000000217 41 1 -0.000000567 0.000002843 0.000000755 42 1 0.000000373 -0.000002401 0.000002921 43 1 0.000000644 -0.000003039 -0.000001815 44 1 -0.000000359 0.000000938 0.000005002 45 1 0.000000458 -0.000002065 -0.000001777 46 1 -0.000000274 0.000001493 -0.000000614 47 1 0.000000242 -0.000001016 -0.000001492 48 1 -0.000000485 0.000002562 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001362 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 0.000000027 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.23D-11 DEPred=-3.44D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.71759515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89650 0.10350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 -0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 -0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 -0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 -0.00000 0.00000 0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 -0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 -0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 -0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 0.00000 -0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 -0.00000 0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 -0.00000 0.00000 -0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90784 A14 1.92515 -0.00000 -0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 0.00000 -0.00000 0.00000 0.00000 1.94078 A16 1.96887 -0.00000 -0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 -0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 -0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 0.00000 -0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 0.00000 1.94548 A26 1.90658 0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 0.00000 -0.00000 0.00000 0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 -0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 -0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 -0.00000 0.00000 0.00000 1.89168 A36 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-3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.652289D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706902 2.571203 2 9 0 -3.564566 -1.105324 1.741166 3 9 0 -7.000135 -1.093522 -1.430089 4 8 0 -0.861770 0.275496 -1.258427 5 7 0 -2.122310 2.034145 0.721373 6 7 0 1.547175 -1.025369 0.236485 7 7 0 -1.818834 2.733230 -0.392163 8 7 0 -3.501169 3.733167 0.724270 9 7 0 8.640347 0.951391 -1.672337 10 6 0 -1.551567 -0.213997 -0.138218 11 6 0 -0.886394 -1.566801 0.263276 12 6 0 -1.423462 0.801866 1.019796 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802937 -2.518180 -0.931505 15 6 0 0.476648 -1.387758 0.874395 16 6 0 -3.962204 -0.885179 0.468904 17 6 0 -3.505772 -0.253405 -1.770220 18 6 0 2.647601 -0.971229 1.061107 19 6 0 -5.297947 -1.106808 0.179764 20 6 0 -4.837865 -0.462820 -2.111788 21 6 0 -3.127366 2.640795 1.370104 22 6 0 2.399824 -1.308848 2.368513 23 6 0 -5.713305 -0.886414 -1.124690 24 6 0 3.942195 -0.567592 0.494658 25 6 0 -2.675520 3.740233 -0.346791 26 6 0 5.121646 -0.596113 1.253096 27 6 0 4.007555 -0.140659 -0.839287 28 6 0 6.330157 -0.206237 0.701564 29 6 0 5.211357 0.250861 -1.402138 30 6 0 6.381975 0.221128 -0.632900 31 6 0 7.627031 0.623675 -1.206344 32 1 0 -1.531038 -2.011385 1.027981 33 1 0 -0.364672 1.030351 1.166975 34 1 0 -1.837369 0.404573 1.946600 35 1 0 -0.144503 -2.104947 -1.696933 36 1 0 -1.792991 -2.678362 -1.366041 37 1 0 -0.405631 -3.485377 -0.613016 38 1 0 -1.054408 1.230737 -1.320747 39 1 0 -2.797408 0.069868 -2.524663 40 1 0 -5.986398 -1.439298 0.947402 41 1 0 -5.196560 -0.303439 -3.122339 42 1 0 -3.541996 2.262153 2.294086 43 1 0 3.082639 -1.341122 3.205488 44 1 0 -2.695540 4.502748 -1.113336 45 1 0 5.102658 -0.931939 2.284646 46 1 0 3.095849 -0.119985 -1.425706 47 1 0 7.237110 -0.232907 1.296030 48 1 0 5.251803 0.581213 -2.434685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602953 4.267239 6.291518 0.000000 5 N 5.065147 3.602269 6.180960 2.932817 0.000000 6 N 2.560107 5.329198 8.708538 3.119300 4.802172 7 N 5.923235 4.725798 6.524354 2.776120 1.349363 8 N 7.145667 4.944602 6.338845 4.780481 2.188135 9 N 9.346872 12.839080 15.775456 9.535113 11.078672 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361549 2.389612 3.834599 12 C 3.662762 2.956700 6.379163 2.404758 1.447742 13 C 5.009917 2.369911 4.134969 2.417234 2.905932 14 C 3.915661 4.094622 6.378362 2.813354 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249384 3.613731 3.609994 2.744525 3.654434 18 C 2.535796 6.250718 9.964930 4.387510 5.647985 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946698 3.789754 6.065027 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128628 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628525 11.122762 5.182874 6.602927 25 C 7.064427 5.350643 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425154 6.547420 7.725016 27 C 4.970870 8.057688 11.064639 4.905017 6.688847 28 C 6.075239 9.989728 13.528780 7.469769 8.744364 29 C 6.288261 9.420001 12.285303 6.074877 7.840413 30 C 6.762083 10.311612 13.470140 7.270907 8.800224 31 C 8.186767 11.701670 14.729318 8.496098 10.037687 32 H 2.769124 2.337694 6.065938 3.302334 4.099990 33 H 3.271444 3.889745 7.435385 2.588337 2.072547 34 H 3.395932 2.303302 6.348265 3.352709 2.058610 35 H 4.378573 4.951425 6.934975 2.524533 5.185750 36 H 4.785606 3.907386 5.443360 3.099037 5.164636 37 H 3.825308 4.602792 7.062298 3.843018 5.932344 38 H 5.198606 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322139 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200680 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850971 3.412642 6.090054 4.873475 2.130944 43 H 2.446807 6.810666 11.100099 6.172386 6.682420 44 H 7.999577 6.352469 7.067398 4.610144 3.128699 45 H 4.432395 8.685978 12.661081 7.041710 7.965026 46 H 4.899612 7.440504 10.142814 3.980846 6.039818 47 H 6.775535 10.845988 14.521416 8.507384 9.647201 48 H 7.111894 9.900025 12.406608 6.233203 8.151641 6 7 8 9 10 6 N 0.000000 7 N 5.084514 0.000000 8 N 6.954665 2.253119 0.000000 9 N 7.606857 10.686827 12.684573 0.000000 10 C 3.225047 2.970197 4.486082 10.372404 0.000000 11 C 2.493217 4.448518 5.927834 10.042245 1.560042 12 C 3.574499 2.424895 3.605097 10.418742 1.545763 13 C 4.665273 3.410806 4.381635 11.814035 1.533405 14 C 3.019224 5.375894 7.007237 10.087733 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516061 4.292825 4.648320 12.914417 2.574927 17 C 5.491364 3.696592 4.702686 12.206119 2.546351 18 C 1.376179 5.981977 7.749333 6.861573 4.432245 19 C 6.845841 5.213177 5.191363 14.210647 3.864400 20 C 6.826389 4.720847 5.237966 13.559326 3.841438 21 C 6.047907 2.196903 1.322916 12.271495 3.592773 22 C 2.313636 6.461950 7.933924 7.770539 4.805818 23 C 7.388280 5.367058 5.445431 14.481186 4.329588 24 C 2.452006 6.698607 8.599588 5.392199 5.541388 25 C 6.393928 1.322884 1.352374 11.729601 4.116152 26 C 3.740935 7.871573 9.663087 4.830547 6.827410 27 C 2.827272 6.511987 8.592565 4.832112 5.603634 28 C 4.874853 8.731710 10.591241 3.508915 7.926340 29 C 4.211897 7.523682 9.620612 3.510231 6.895703 30 C 5.068025 8.580320 10.576051 2.591131 7.960850 31 C 6.462643 9.712749 11.714650 1.162478 9.278429 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957526 2.728607 4.163989 9.442367 2.158854 34 H 4.052699 3.300425 3.916868 11.098570 2.193349 35 H 2.786642 5.283348 7.156326 9.301365 2.825795 36 H 4.056746 5.498585 6.956649 11.050948 2.763861 37 H 3.253728 6.380987 7.967312 10.130982 3.498647 38 H 3.779315 1.924604 4.053503 9.705149 1.932045 39 H 5.262973 3.549459 4.946777 11.503295 2.706995 40 H 7.578355 6.047562 5.742869 15.050584 4.727331 41 H 7.568411 5.299458 5.827945 13.969148 4.711577 42 H 6.398529 3.226009 2.151714 12.878667 4.001153 43 H 3.357428 7.319008 8.674755 7.741894 5.824658 44 H 7.098079 2.102355 2.148974 11.892306 4.950477 45 H 4.104285 8.276825 9.910794 5.632042 7.117895 46 H 2.445606 5.776085 7.936612 5.652445 4.823374 47 H 5.841745 9.677711 11.461556 3.490392 8.904957 48 H 4.841541 7.667920 9.824883 3.492912 7.224401 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822147 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440622 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840662 5.823006 20 C 4.740657 4.802541 2.440860 4.679553 6.165781 21 C 4.893964 2.531337 3.604567 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178001 6.524048 24 C 4.936318 5.562504 7.038338 5.324942 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165916 6.696805 8.332071 6.600568 4.727168 27 C 5.215388 5.817257 7.052341 5.366744 4.118163 28 C 7.356755 7.825353 9.435240 7.674179 5.974063 29 C 6.577239 7.084503 8.321768 6.637832 5.503193 30 C 7.538502 7.999594 9.435861 7.695189 6.303438 31 C 8.912709 9.321956 10.734800 9.000619 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117171 35 H 2.163891 4.179224 3.540494 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084137 3.426236 5.618056 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912433 6.384235 5.611316 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273819 6.979392 45 H 6.352774 6.869947 8.599340 6.909113 4.857628 46 H 4.561162 5.220580 6.206730 4.603922 3.709167 47 H 8.296817 8.726543 10.419207 8.650245 6.871339 48 H 7.040627 7.519394 8.571977 6.966036 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818536 4.491421 4.968079 22 C 6.653074 7.288287 1.372841 8.005442 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910818 7.791059 1.469612 9.261217 9.159367 25 C 4.869840 4.320257 7.246769 5.536081 5.045455 26 C 9.122216 9.148236 2.509675 10.487171 10.513423 27 C 8.110655 7.571621 2.480084 9.410859 8.942288 28 C 10.317353 10.141866 3.778320 11.674592 11.519788 29 C 9.431097 8.739457 3.759510 10.714063 10.099496 30 C 10.461353 9.964247 4.270471 11.783226 11.337536 31 C 11.806500 11.181527 5.699103 13.113768 12.544877 32 H 2.737056 3.849675 4.306280 3.965770 4.815735 33 H 4.135068 4.487946 3.618193 5.466190 5.743632 34 H 2.891706 4.126895 4.774085 4.169122 5.121119 35 H 4.555604 3.838191 4.085088 5.574609 4.989623 36 H 3.359764 2.996230 5.340806 4.140533 3.838753 37 H 4.536606 4.625542 4.294864 5.497349 5.570177 38 H 4.016867 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165524 8.915045 3.399936 1.084103 42 H 3.662452 4.779950 7.091269 4.347829 5.340082 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756533 4.869186 7.952470 6.317575 5.499394 45 H 9.245043 9.539781 2.743337 10.612902 10.879463 46 H 7.347868 6.611951 2.666417 8.602741 7.970700 47 H 11.248743 11.171922 4.654449 12.614967 12.548750 48 H 9.771338 8.822314 4.627364 10.999181 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812736 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589197 7.941004 0.000000 26 C 8.862136 3.026625 11.096589 1.402550 9.064178 27 C 7.970256 3.773519 9.753600 1.402124 7.743860 28 C 9.899357 4.409307 12.200115 2.423994 9.888169 29 C 9.106668 4.955322 10.987202 2.424555 8.688631 30 C 10.014708 5.216017 12.155834 2.801069 9.721325 31 C 11.241170 6.621023 13.425781 4.229721 10.797885 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642687 3.869749 34 H 2.645209 4.589948 5.111002 6.037931 4.133856 35 H 6.389543 4.861607 5.729210 4.885451 6.511149 36 H 6.128661 5.779460 4.317197 6.388263 6.558665 37 H 6.990750 4.636525 5.931932 5.352010 7.578437 38 H 3.677784 5.656133 5.121141 5.612105 3.142318 39 H 4.678435 7.270161 3.372959 7.412483 4.269610 40 H 4.999990 8.506779 2.161903 9.977064 6.282069 41 H 5.756051 9.426842 2.144175 9.832054 5.514581 42 H 1.081217 6.932734 5.129920 8.201128 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461397 44 H 3.133818 8.477066 6.176576 8.506087 1.081399 45 H 9.018543 2.730276 11.340666 2.164136 9.447418 46 H 7.359814 4.036576 8.847554 2.145799 7.026666 47 H 10.755743 5.070228 13.190913 3.407444 10.804857 48 H 9.430205 5.897188 11.140180 3.408207 8.785281 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452103 1.428652 32 H 6.805282 6.136964 8.072391 7.515525 8.387992 33 H 5.722979 4.951033 6.823965 6.188704 7.029342 34 H 7.064716 6.497814 8.284425 7.805268 8.616559 35 H 6.221862 4.672641 7.160943 5.858495 7.009829 36 H 7.681656 6.353247 8.739103 7.592268 8.704861 37 H 6.510070 5.542071 7.606032 6.792109 7.733704 38 H 6.935826 5.266498 7.790149 6.342443 7.536062 39 H 8.799228 7.013725 9.684897 8.089076 9.373512 40 H 11.144193 10.235127 12.380566 11.565755 12.578991 41 H 11.211399 9.484438 12.144830 10.563668 11.854744 42 H 9.182158 8.519815 10.299926 9.712288 10.546005 43 H 2.919662 4.319350 4.254877 5.319405 5.297119 44 H 9.628436 8.158910 10.340774 8.982259 10.048103 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346578 3.260657 0.000000 34 H 9.978173 2.602797 1.779958 0.000000 35 H 8.251230 3.058822 4.252122 4.736964 0.000000 36 H 9.983274 2.498964 4.712836 4.525489 1.776459 37 H 9.042124 2.476301 4.854055 4.871675 1.774444 38 H 8.703390 4.031756 2.589334 3.459932 3.477964 39 H 10.522053 4.307736 4.524260 4.585400 3.528862 40 H 13.936281 4.492662 6.144199 4.648946 6.446964 41 H 12.999041 5.794678 6.597299 6.122058 5.549820 42 H 11.818831 4.889795 3.589303 2.545015 6.822225 43 H 6.631455 5.145561 4.654393 5.370170 5.918750 44 H 11.027753 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837422 5.915360 7.075629 6.690413 46 H 4.597039 5.568308 4.474425 5.998688 3.809661 47 H 2.673509 8.950713 7.707112 9.120077 8.182333 48 H 2.674384 8.044784 6.687188 8.335660 6.072878 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978519 4.812850 0.000000 39 H 3.147066 4.691989 2.415592 0.000000 40 H 4.946915 6.145430 6.049637 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392514 7.163946 4.507652 5.346107 4.635666 43 H 6.816073 5.598824 6.649542 8.330695 9.346444 44 H 7.242016 8.324911 3.666387 4.653241 7.098190 45 H 7.995467 6.727388 7.455568 9.302910 11.180913 46 H 5.518116 4.924093 4.365787 5.997852 9.479422 47 H 9.726746 8.522588 8.816975 10.741551 13.283000 48 H 7.835557 7.201541 6.436695 8.065939 11.908742 41 42 43 44 45 41 H 0.000000 42 H 6.217516 0.000000 43 H 10.472025 7.596053 0.000000 44 H 5.778463 4.165007 9.283879 0.000000 45 H 11.649223 9.215875 2.257401 10.094256 0.000000 46 H 8.466184 7.973231 4.789500 7.416699 4.295727 47 H 13.195572 11.109030 4.704658 11.264502 2.453954 48 H 10.508272 10.125104 6.341309 8.960171 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625713 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470532304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3375 2495. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000522 -0.000002513 -0.000001713 2 9 0.000000364 -0.000001853 -0.000000350 3 9 -0.000000264 0.000001110 0.000000312 4 8 -0.000000247 0.000001196 0.000000516 5 7 0.000000013 -0.000000797 0.000002504 6 7 0.000000129 -0.000000162 -0.000001186 7 7 -0.000000181 0.000000244 0.000003142 8 7 -0.000000029 -0.000000822 0.000004435 9 7 -0.000000373 0.000001948 -0.000000581 10 6 -0.000000041 0.000000063 0.000000193 11 6 0.000000070 -0.000000307 -0.000001299 12 6 0.000000152 -0.000001036 0.000001140 13 6 -0.000000125 0.000000310 0.000000180 14 6 -0.000000074 0.000000858 -0.000002238 15 6 0.000000255 -0.000000865 -0.000001357 16 6 0.000000149 -0.000000622 -0.000000092 17 6 -0.000000260 0.000001578 0.000000569 18 6 0.000000175 -0.000000965 -0.000001434 19 6 0.000000125 -0.000000396 0.000000049 20 6 -0.000000352 0.000001875 0.000000507 21 6 0.000000249 -0.000001546 0.000003222 22 6 0.000000509 -0.000002251 -0.000001640 23 6 -0.000000194 0.000000860 0.000000282 24 6 0.000000103 -0.000000354 -0.000001210 25 6 -0.000000205 0.000000217 0.000004209 26 6 0.000000242 -0.000001073 -0.000001445 27 6 -0.000000175 0.000000958 -0.000000785 28 6 0.000000159 -0.000000481 -0.000001271 29 6 -0.000000306 0.000001562 -0.000000654 30 6 -0.000000162 0.000000835 -0.000000874 31 6 -0.000000150 0.000001476 -0.000000772 32 1 0.000000273 -0.000001082 -0.000001599 33 1 0.000000159 -0.000001179 0.000001166 34 1 0.000000358 -0.000001993 0.000000814 35 1 -0.000000239 0.000001634 -0.000001945 36 1 -0.000000142 0.000001254 -0.000002197 37 1 0.000000017 0.000000565 -0.000003252 38 1 -0.000000277 0.000001220 0.000001473 39 1 -0.000000488 0.000002336 0.000000684 40 1 0.000000220 -0.000001177 -0.000000207 41 1 -0.000000579 0.000002840 0.000000746 42 1 0.000000339 -0.000002397 0.000002968 43 1 0.000000657 -0.000003045 -0.000001793 44 1 -0.000000378 0.000000985 0.000004982 45 1 0.000000466 -0.000002076 -0.000001782 46 1 -0.000000251 0.000001505 -0.000000598 47 1 0.000000262 -0.000001022 -0.000001493 48 1 -0.000000476 0.000002581 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001362 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 0.000000023 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 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.20516287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 -0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73583 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 -0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 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1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -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 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.178270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706930 2.571201 2 9 0 -3.564560 -1.105300 1.741177 3 9 0 -7.000144 -1.093519 -1.430063 4 8 0 -0.861771 0.275469 -1.258445 5 7 0 -2.122289 2.034147 0.721346 6 7 0 1.547169 -1.025372 0.236489 7 7 0 -1.818818 2.733216 -0.392203 8 7 0 -3.501127 3.733186 0.724240 9 7 0 8.640328 0.951453 -1.672312 10 6 0 -1.551565 -0.214008 -0.138227 11 6 0 -0.886400 -1.566811 0.263280 12 6 0 -1.423448 0.801866 1.019777 13 6 0 -3.028294 -0.454903 -0.473745 14 6 0 -0.802946 -2.518202 -0.931493 15 6 0 0.476644 -1.387770 0.874398 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505779 -0.253426 -1.770220 18 6 0 2.647596 -0.971240 1.061108 19 6 0 -5.297949 -1.106794 0.179783 20 6 0 -4.837874 -0.462838 -2.111779 21 6 0 -3.127328 2.640818 1.370083 22 6 0 2.399822 -1.308873 2.368512 23 6 0 -5.713311 -0.886413 -1.124672 24 6 0 3.942188 -0.567591 0.494663 25 6 0 -2.675492 3.740229 -0.346831 26 6 0 5.121649 -0.596176 1.253081 27 6 0 4.007533 -0.140582 -0.839258 28 6 0 6.330158 -0.206284 0.701554 29 6 0 5.211332 0.250953 -1.402104 30 6 0 6.381961 0.221159 -0.632885 31 6 0 7.627014 0.623723 -1.206324 32 1 0 -1.531047 -2.011384 1.027989 33 1 0 -0.364657 1.030344 1.166950 34 1 0 -1.837355 0.404584 1.946586 35 1 0 -0.144505 -2.104982 -1.696921 36 1 0 -1.793000 -2.678378 -1.366031 37 1 0 -0.405651 -3.485400 -0.612992 38 1 0 -1.054405 1.230710 -1.320775 39 1 0 -2.797416 0.069834 -2.524670 40 1 0 -5.986399 -1.439271 0.947428 41 1 0 -5.196573 -0.303468 -3.122331 42 1 0 -3.541951 2.262191 2.294074 43 1 0 3.082639 -1.341150 3.205486 44 1 0 -2.695512 4.502735 -1.113386 45 1 0 5.102672 -0.932067 2.284611 46 1 0 3.095818 -0.119862 -1.425663 47 1 0 7.237120 -0.233003 1.296005 48 1 0 5.251768 0.581365 -2.434633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602967 4.267239 6.291519 0.000000 5 N 5.065167 3.602267 6.180964 2.932818 0.000000 6 N 2.560107 5.329188 8.708536 3.119295 4.802151 7 N 5.923257 4.725794 6.524354 2.776119 1.349363 8 N 7.145685 4.944606 6.338866 4.780486 2.188135 9 N 9.346870 12.839059 15.775455 9.535099 11.078617 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361547 2.389613 3.834598 12 C 3.662781 2.956698 6.379164 2.404759 1.447741 13 C 5.009922 2.369910 4.134969 2.417234 2.905934 14 C 3.915650 4.094626 6.378366 2.813353 5.019603 15 C 1.747746 4.142756 7.829398 3.017736 4.299696 16 C 5.223072 1.351011 3.588678 3.734103 3.459972 17 C 6.249388 3.613731 3.609994 2.744526 3.654440 18 C 2.535796 6.250708 9.964927 4.387512 5.647972 19 C 6.529317 2.332935 2.342915 4.864034 4.499290 20 C 7.394562 4.108449 2.353276 4.133120 4.651444 21 C 5.946714 3.789760 6.065046 4.199617 1.341273 22 C 1.711199 6.000738 10.140755 5.128639 5.859900 23 C 7.488703 3.588611 1.338691 4.990522 4.983261 24 C 3.976586 7.628512 11.122760 5.182871 6.602901 25 C 7.064449 5.350642 6.575799 4.015618 2.087523 26 C 4.701109 8.714797 12.425155 6.547430 7.725023 27 C 4.970869 8.057663 11.064633 4.904991 6.688770 28 C 6.075239 9.989720 13.528781 7.469774 8.744357 29 C 6.288260 9.419975 12.285298 6.074851 7.840333 30 C 6.762081 10.311593 13.470138 7.270896 8.800178 31 C 8.186765 11.701651 14.729316 8.496085 10.037635 32 H 2.769122 2.337692 6.065931 3.302333 4.099990 33 H 3.271467 3.889743 7.435386 2.588339 2.072547 34 H 3.395947 2.303298 6.348264 3.352709 2.058610 35 H 4.378561 4.951430 6.934988 2.524535 5.185753 36 H 4.785599 3.907396 5.443366 3.099028 5.164636 37 H 3.825291 4.602792 7.062297 3.843018 5.932343 38 H 5.198626 4.597105 6.384810 0.976462 2.440521 39 H 6.457123 4.490757 4.496052 2.322140 3.853691 40 H 6.932517 2.570384 2.607620 5.836782 5.200681 41 H 8.350055 5.192312 2.596309 4.753919 5.448808 42 H 5.850983 3.412653 6.090080 4.873481 2.130943 43 H 2.446808 6.810660 11.100097 6.172398 6.682429 44 H 7.999599 6.352467 7.067404 4.610144 3.128698 45 H 4.432394 8.685980 12.661083 7.041730 7.965066 46 H 4.899610 7.440471 10.142805 3.980799 6.039705 47 H 6.775535 10.845985 14.521419 8.507396 9.647214 48 H 7.111892 9.899994 12.406601 6.233165 8.151533 6 7 8 9 10 6 N 0.000000 7 N 5.084496 0.000000 8 N 6.954643 2.253119 0.000000 9 N 7.606857 10.686772 12.684495 0.000000 10 C 3.225039 2.970194 4.486087 10.372387 0.000000 11 C 2.493217 4.448516 5.927837 10.042247 1.560042 12 C 3.574479 2.424895 3.605097 10.418700 1.545763 13 C 4.665268 3.410804 4.381646 11.814023 1.533405 14 C 3.019232 5.375892 7.007244 10.087752 2.549316 15 C 1.297799 4.884255 6.486092 8.865858 2.552794 16 C 5.516054 4.292823 4.648331 12.914404 2.574927 17 C 5.491362 3.696592 4.702704 12.206114 2.546351 18 C 1.376179 5.981970 7.749316 6.861572 4.432241 19 C 6.845836 5.213175 5.191378 14.210637 3.864400 20 C 6.826389 4.720847 5.237988 13.559325 3.841439 21 C 6.047884 2.196904 1.322916 12.271424 3.592778 22 C 2.313636 6.461962 7.933926 7.770537 4.805823 23 C 7.388277 5.367057 5.445451 14.481182 4.329588 24 C 2.452006 6.698585 8.599553 5.392198 5.541380 25 C 6.393909 1.322885 1.352374 11.729533 4.116153 26 C 3.740933 7.871588 9.663090 4.830547 6.827414 27 C 2.827275 6.511908 8.592472 4.832112 5.603607 28 C 4.874852 8.731711 10.591227 3.508915 7.926339 29 C 4.211899 7.523599 9.620511 3.510231 6.895677 30 C 5.068025 8.580276 10.575989 2.591131 7.960836 31 C 6.462643 9.712698 11.714579 1.162479 9.278413 32 H 3.327777 4.960946 6.080589 10.932835 2.142671 33 H 2.957500 2.728610 4.163987 9.442319 2.158854 34 H 4.052679 3.300424 3.916868 11.098529 2.193348 35 H 2.786646 5.283349 7.156336 9.301381 2.825798 36 H 4.056751 5.498578 6.956658 11.050965 2.763859 37 H 3.253746 6.380985 7.967317 10.131020 3.498647 38 H 3.779307 1.924603 4.053507 9.705123 1.932045 39 H 5.262973 3.549461 4.946794 11.503293 2.706994 40 H 7.578350 6.047560 5.742882 15.050573 4.727332 41 H 7.568412 5.299460 5.827969 13.969152 4.711577 42 H 6.398505 3.226009 2.151713 12.878594 4.001160 43 H 3.357428 7.319023 8.674758 7.741889 5.824664 44 H 7.098061 2.102355 2.148974 11.892236 4.950476 45 H 4.104280 8.276875 9.910837 5.632042 7.117909 46 H 2.445611 5.775963 7.936482 5.652446 4.823332 47 H 5.841744 9.677733 11.461566 3.490392 8.904963 48 H 4.841545 7.667801 9.824745 3.492912 7.224365 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902755 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394962 3.822151 4.485576 17 C 3.566686 3.637832 1.396221 3.624635 4.913291 18 C 3.671561 4.440610 5.902381 4.274318 2.218421 19 C 4.436254 4.400037 2.450182 4.840666 5.823002 20 C 4.740655 4.802543 2.440860 4.679556 6.165781 21 C 4.893967 2.531337 3.604579 6.108640 5.428060 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068375 5.084474 2.796288 5.178005 6.524047 24 C 4.936318 5.562482 7.038333 5.324950 3.581464 25 C 5.633628 3.474076 4.211853 6.558674 6.141965 26 C 6.165914 6.696809 8.332074 6.600559 4.727166 27 C 5.215391 5.817197 7.052324 5.366777 4.118164 28 C 7.356754 7.825346 9.435240 7.674176 5.974062 29 C 6.577242 7.084442 8.321750 6.637864 5.503195 30 C 7.538503 7.999558 9.435851 7.695204 6.303438 31 C 8.912710 9.321917 10.734789 9.000637 7.713839 32 H 1.094529 2.815318 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576946 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695546 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407962 2.730382 3.777448 3.744240 39 H 3.755430 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084137 3.426236 5.618062 6.463661 41 H 5.624588 5.710979 3.426277 5.385979 7.023883 42 H 5.083044 2.871313 3.912449 6.384245 5.611310 43 H 4.945783 5.447446 7.187884 5.796362 3.496764 44 H 6.481318 4.457013 5.009796 7.273819 6.979392 45 H 6.352768 6.869976 8.599350 6.909086 4.857623 46 H 4.561168 5.220491 6.206702 4.603977 3.709170 47 H 8.296815 8.726551 10.419212 8.650234 6.871337 48 H 7.040632 7.519313 8.571952 6.966083 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146039 2.424377 0.000000 21 C 3.733858 4.287350 6.818517 4.491436 4.968098 22 C 6.653072 7.288291 1.372841 8.005439 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791059 1.469612 9.261210 9.159367 25 C 4.869843 4.320265 7.246758 5.536085 5.045464 26 C 9.122215 9.148242 2.509674 10.487169 10.513428 27 C 8.110637 7.571610 2.480084 9.410845 8.942282 28 C 10.317350 10.141870 3.778320 11.674589 11.519792 29 C 9.431078 8.739447 3.759510 10.714048 10.099490 30 C 10.461341 9.964244 4.270470 11.783216 11.337535 31 C 11.806487 11.181523 5.699102 13.113758 12.544876 32 H 2.737051 3.849670 4.306280 3.965764 4.815729 33 H 4.135067 4.487948 3.618178 5.466189 5.743634 34 H 2.891704 4.126894 4.774071 4.169120 5.121119 35 H 4.555613 3.838202 4.085086 5.574619 4.989636 36 H 3.359772 2.996227 5.340807 4.140542 3.838753 37 H 4.536605 4.625540 4.294873 5.497348 5.570175 38 H 4.016866 2.900670 4.922069 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647418 1.083412 3.410465 41 H 3.841755 2.165524 8.915047 3.399936 1.084103 42 H 3.662470 4.779970 7.091246 4.347851 5.340106 43 H 7.571430 8.327547 2.219110 8.913139 9.580150 44 H 5.756534 4.869191 7.952461 6.317577 5.499401 45 H 9.245048 9.539792 2.743336 10.612904 10.879471 46 H 7.347842 6.611932 2.666417 8.602721 7.970688 47 H 11.248744 11.171930 4.654450 12.614967 12.548757 48 H 9.771314 8.822298 4.627364 10.999162 10.148669 21 22 23 24 25 21 C 0.000000 22 C 6.866317 0.000000 23 C 5.035123 8.843288 0.000000 24 C 7.812701 2.537656 9.795538 0.000000 25 C 2.088218 7.656718 5.589204 7.940976 0.000000 26 C 8.862136 3.026626 11.096590 1.402550 9.064190 27 C 7.970171 3.773516 9.753592 1.402124 7.743772 28 C 9.899341 4.409307 12.200116 2.423994 9.888165 29 C 9.106576 4.955319 10.987193 2.424555 8.688535 30 C 10.014650 5.216015 12.155830 2.801069 9.721272 31 C 11.241104 6.621021 13.425776 4.229720 10.797822 32 H 4.930327 4.212155 4.836408 5.685531 6.023366 33 H 3.204254 3.815499 6.126467 4.642658 3.869750 34 H 2.645208 4.589949 5.111001 6.037907 4.133855 35 H 6.389551 4.861598 5.729222 4.885455 6.511154 36 H 6.128670 5.779456 4.317202 6.388269 6.558665 37 H 6.990755 4.636520 5.931931 5.352029 7.578439 38 H 3.677789 5.656148 5.121140 5.612098 3.142320 39 H 4.678450 7.270168 3.372959 7.412485 4.269619 40 H 5.000004 8.506773 2.161903 9.977056 6.282072 41 H 5.756072 9.426845 2.144175 9.832057 5.514593 42 H 1.081217 6.932728 5.129945 8.201090 3.147972 43 H 7.601872 1.080651 9.814571 2.947165 8.461409 44 H 3.133818 8.477077 6.176582 8.506062 1.081399 45 H 9.018580 2.730278 11.340670 2.164135 9.447469 46 H 7.359694 4.036573 8.847540 2.145799 7.026535 47 H 10.755748 5.070228 13.190917 3.407444 10.804876 48 H 9.430083 5.897185 11.140168 3.408207 8.785146 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452103 1.428652 32 H 6.805280 6.136968 8.072390 7.515530 8.387994 33 H 5.722984 4.950958 6.823957 6.188630 7.029299 34 H 7.064716 6.497758 8.284415 7.805211 8.616524 35 H 6.221848 4.672673 7.160936 5.858527 7.009841 36 H 7.681646 6.353274 8.739099 7.592296 8.704873 37 H 6.510061 5.542130 7.606035 6.792167 7.733735 38 H 6.935841 5.266453 7.790157 6.342397 7.536042 39 H 8.799236 7.013717 9.684904 8.089067 9.373511 40 H 11.144190 10.235112 12.380561 11.565740 12.578981 41 H 11.211405 9.484436 12.144837 10.563667 11.854747 42 H 9.182151 8.519730 10.299904 9.712198 10.545944 43 H 2.919663 4.319346 4.254877 5.319400 5.297115 44 H 9.628451 8.158821 10.340773 8.982160 10.048049 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346531 3.260657 0.000000 34 H 9.978134 2.602796 1.779958 0.000000 35 H 8.251244 3.058822 4.252117 4.736962 0.000000 36 H 9.983289 2.498967 4.712831 4.525490 1.776459 37 H 9.042160 2.476299 4.854052 4.871672 1.774445 38 H 8.703366 4.031755 2.589339 3.459934 3.477966 39 H 10.522052 4.307730 4.524262 4.585401 3.528870 40 H 13.936270 4.492657 6.144198 4.648944 6.446974 41 H 12.999044 5.794671 6.597302 6.122058 5.549832 42 H 11.818763 4.889800 3.589297 2.545014 6.822234 43 H 6.631451 5.145561 4.654402 5.370173 5.918741 44 H 11.027689 6.955229 4.763435 5.186010 7.107044 45 H 4.580329 6.837415 5.915396 7.075654 6.690381 46 H 4.597039 5.568316 4.474316 5.998609 3.809721 47 H 2.673508 8.950710 7.707121 9.120081 8.182316 48 H 2.674384 8.044792 6.687093 8.335586 6.072927 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812851 0.000000 39 H 3.147056 4.691986 2.415591 0.000000 40 H 4.946926 6.145429 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770415 2.500501 4.298466 42 H 6.392529 7.163952 4.507657 5.346125 4.635687 43 H 6.816069 5.598817 6.649559 8.330702 9.346438 44 H 7.242013 8.324912 3.666387 4.653248 7.098191 45 H 7.995441 6.727350 7.455603 9.302923 11.180913 46 H 5.518162 4.924182 4.365707 5.997834 9.479402 47 H 9.726734 8.522577 8.816994 10.741563 13.282998 48 H 7.835598 7.201621 6.436626 8.065924 11.908724 41 42 43 44 45 41 H 0.000000 42 H 6.217541 0.000000 43 H 10.472029 7.596047 0.000000 44 H 5.778473 4.165007 9.283893 0.000000 45 H 11.649232 9.215904 2.257409 10.094312 0.000000 46 H 8.466176 7.973117 4.789494 7.416564 4.295727 47 H 13.195581 11.109028 4.704659 11.264526 2.453956 48 H 10.508267 10.124986 6.341303 8.960028 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758289 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475110273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2837 2642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000644 -0.000002512 -0.000001700 2 9 0.000000350 -0.000001906 -0.000000152 3 9 -0.000000250 0.000001118 0.000000283 4 8 -0.000000349 0.000001188 0.000000588 5 7 0.000000156 -0.000000773 0.000002734 6 7 -0.000000144 -0.000000314 -0.000001101 7 7 -0.000000496 0.000000367 0.000002922 8 7 0.000000059 -0.000001146 0.000004212 9 7 -0.000000473 0.000001886 -0.000000561 10 6 -0.000000060 -0.000000039 0.000000254 11 6 0.000000232 -0.000000263 -0.000001390 12 6 0.000000226 -0.000001276 0.000000993 13 6 0.000000134 0.000000371 0.000000337 14 6 -0.000000113 0.000000986 -0.000002120 15 6 0.000000228 -0.000000808 -0.000001528 16 6 0.000000195 -0.000000557 -0.000000128 17 6 -0.000000419 0.000001606 0.000000350 18 6 0.000000542 -0.000000902 -0.000001188 19 6 -0.000000307 -0.000000409 -0.000000350 20 6 -0.000000440 0.000001840 0.000000549 21 6 -0.000000004 -0.000001380 0.000003227 22 6 0.000000359 -0.000002257 -0.000001737 23 6 0.000000063 0.000000850 0.000000568 24 6 0.000000106 -0.000000405 -0.000001217 25 6 0.000000036 0.000000503 0.000004255 26 6 0.000000194 -0.000000981 -0.000001593 27 6 -0.000000123 0.000000899 -0.000000627 28 6 0.000000003 -0.000000450 -0.000001427 29 6 -0.000000201 0.000001540 -0.000000622 30 6 -0.000000168 0.000000802 -0.000000816 31 6 -0.000000045 0.000001551 -0.000000791 32 1 0.000000297 -0.000001166 -0.000001575 33 1 0.000000226 -0.000001135 0.000001147 34 1 0.000000341 -0.000001989 0.000000893 35 1 -0.000000238 0.000001618 -0.000001966 36 1 -0.000000198 0.000001209 -0.000002241 37 1 0.000000062 0.000000530 -0.000003295 38 1 -0.000000285 0.000001236 0.000001546 39 1 -0.000000462 0.000002379 0.000000622 40 1 0.000000321 -0.000001164 -0.000000172 41 1 -0.000000520 0.000002849 0.000000800 42 1 0.000000362 -0.000002434 0.000002992 43 1 0.000000634 -0.000003029 -0.000001809 44 1 -0.000000422 0.000000988 0.000005030 45 1 0.000000471 -0.000002063 -0.000001724 46 1 -0.000000297 0.000001499 -0.000000671 47 1 0.000000247 -0.000001014 -0.000001474 48 1 -0.000000470 0.000002557 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005030 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000065 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.59D-11 DEPred=-1.18D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.76005498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73583 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 -0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 -0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 -0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 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1.09640 0.00000 0.00000 -0.00001 -0.00001 1.09639 D12 -3.12599 0.00000 0.00000 -0.00001 -0.00001 -3.12600 D13 2.10487 -0.00000 0.00000 -0.00002 -0.00002 2.10484 D14 -2.09318 -0.00000 0.00000 -0.00003 -0.00003 -2.09321 D15 -0.03238 -0.00000 0.00000 -0.00003 -0.00003 -0.03241 D16 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D17 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D18 -3.10362 0.00000 0.00000 0.00001 0.00001 -3.10362 D19 0.04527 0.00000 0.00000 0.00001 0.00001 0.04528 D20 -0.00675 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D21 -3.12302 -0.00000 0.00000 -0.00000 -0.00000 -3.12303 D22 0.00331 -0.00000 0.00000 0.00000 0.00000 0.00331 D23 -3.13453 -0.00000 0.00000 -0.00000 -0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D25 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D26 0.00827 -0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D28 -0.00822 0.00000 0.00000 0.00000 0.00000 -0.00821 D29 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91714 -0.00000 0.00000 -0.00001 -0.00001 -0.91715 D31 1.24913 -0.00000 0.00000 -0.00001 -0.00001 1.24912 D32 -2.98516 -0.00000 0.00000 -0.00001 -0.00001 -2.98517 D33 -2.98773 -0.00000 0.00000 -0.00001 -0.00001 -2.98774 D34 -0.82146 0.00000 0.00000 -0.00001 -0.00001 -0.82147 D35 1.22743 -0.00000 0.00000 -0.00001 -0.00001 1.22742 D36 1.17939 -0.00000 0.00000 -0.00001 -0.00001 1.17938 D37 -2.93753 -0.00000 0.00000 -0.00001 -0.00001 -2.93754 D38 -0.88864 -0.00000 0.00000 -0.00001 -0.00001 -0.88865 D39 1.16920 -0.00000 0.00000 0.00000 0.00000 1.16920 D40 -0.91525 -0.00000 0.00000 0.00000 0.00000 -0.91524 D41 -3.01619 -0.00000 0.00000 0.00000 0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 -0.00000 -0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 0.00000 0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 0.00000 0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 0.00001 0.00001 -3.04150 D47 1.14074 0.00000 0.00000 0.00000 0.00000 1.14075 D48 -3.09112 0.00000 0.00000 -0.00000 -0.00000 -3.09112 D49 0.05564 0.00000 0.00000 -0.00000 -0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 -0.00000 -0.00000 -2.00470 D52 -0.98096 -0.00000 0.00000 -0.00000 -0.00000 -0.98097 D53 2.16580 -0.00000 0.00000 -0.00001 -0.00001 2.16579 D54 1.12587 -0.00000 0.00000 -0.00001 -0.00001 1.12586 D55 -0.97614 -0.00000 0.00000 -0.00001 -0.00001 -0.97615 D56 -3.06590 -0.00000 0.00000 -0.00001 -0.00001 -3.06591 D57 -1.06801 -0.00000 0.00000 -0.00001 -0.00001 -1.06802 D58 3.11317 -0.00000 0.00000 -0.00001 -0.00001 3.11316 D59 1.02341 -0.00000 0.00000 -0.00001 -0.00001 1.02340 D60 -3.11750 0.00000 0.00000 -0.00001 -0.00001 -3.11751 D61 1.06367 0.00000 0.00000 -0.00001 -0.00001 1.06366 D62 -1.02609 -0.00000 0.00000 -0.00001 -0.00001 -1.02610 D63 1.92641 -0.00000 0.00000 -0.00003 -0.00003 1.92638 D64 -1.24222 -0.00000 0.00000 -0.00003 -0.00003 -1.24225 D65 -2.17897 -0.00000 0.00000 -0.00004 -0.00004 -2.17900 D66 0.93559 -0.00000 0.00000 -0.00003 -0.00003 0.93555 D67 -0.11183 -0.00000 0.00000 -0.00004 -0.00004 -0.11187 D68 3.00272 -0.00000 0.00000 -0.00003 -0.00003 3.00269 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D71 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D74 0.00750 -0.00000 0.00000 0.00000 0.00000 0.00750 D75 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D76 -3.12926 -0.00000 0.00000 -0.00000 -0.00000 -3.12926 D77 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D78 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D79 0.00215 -0.00000 0.00000 -0.00000 -0.00000 0.00215 D80 -3.13934 -0.00000 0.00000 -0.00000 -0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D84 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D88 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D89 -3.04980 -0.00000 0.00000 -0.00006 -0.00006 -3.04987 D90 0.09233 -0.00000 0.00000 -0.00006 -0.00006 0.09227 D91 0.09602 -0.00000 0.00000 -0.00007 -0.00007 0.09596 D92 -3.04502 -0.00000 0.00000 -0.00007 -0.00007 -3.04509 D93 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D96 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 0.00000 -0.00000 -0.00000 -3.13683 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00001 0.00001 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.540266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706882 2.571206 2 9 0 -3.564571 -1.105335 1.741162 3 9 0 -7.000129 -1.093525 -1.430105 4 8 0 -0.861770 0.275509 -1.258416 5 7 0 -2.122322 2.034144 0.721386 6 7 0 1.547179 -1.025367 0.236485 7 7 0 -1.818843 2.733237 -0.392145 8 7 0 -3.501195 3.733154 0.724277 9 7 0 8.640357 0.951358 -1.672352 10 6 0 -1.551568 -0.213992 -0.138211 11 6 0 -0.886391 -1.566796 0.263277 12 6 0 -1.423469 0.801867 1.019807 13 6 0 -3.028291 -0.454894 -0.473744 14 6 0 -0.802931 -2.518168 -0.931509 15 6 0 0.476652 -1.387750 0.874396 16 6 0 -3.962204 -0.885184 0.468899 17 6 0 -3.505768 -0.253396 -1.770220 18 6 0 2.647605 -0.971222 1.061107 19 6 0 -5.297946 -1.106815 0.179754 20 6 0 -4.837859 -0.462813 -2.111792 21 6 0 -3.127390 2.640782 1.370110 22 6 0 2.399825 -1.308830 2.368515 23 6 0 -5.713300 -0.886414 -1.124699 24 6 0 3.942200 -0.567592 0.494655 25 6 0 -2.675535 3.740234 -0.346774 26 6 0 5.121647 -0.596094 1.253099 27 6 0 4.007565 -0.140686 -0.839297 28 6 0 6.330160 -0.206226 0.701564 29 6 0 5.211368 0.250825 -1.402151 30 6 0 6.381983 0.221111 -0.632908 31 6 0 7.627040 0.623650 -1.206356 32 1 0 -1.531032 -2.011386 1.027981 33 1 0 -0.364682 1.030357 1.166989 34 1 0 -1.837377 0.404570 1.946609 35 1 0 -0.144503 -2.104928 -1.696938 36 1 0 -1.792986 -2.678356 -1.366042 37 1 0 -0.405617 -3.485364 -0.613026 38 1 0 -1.054407 1.230750 -1.320729 39 1 0 -2.797403 0.069884 -2.524658 40 1 0 -5.986398 -1.439311 0.947388 41 1 0 -5.196551 -0.303427 -3.122344 42 1 0 -3.542026 2.262132 2.294085 43 1 0 3.082639 -1.341099 3.205491 44 1 0 -2.695555 4.502754 -1.113316 45 1 0 5.102656 -0.931897 2.284657 46 1 0 3.095861 -0.120027 -1.425722 47 1 0 7.237110 -0.232881 1.296036 48 1 0 5.251817 0.581156 -2.434705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602944 4.267239 6.291517 0.000000 5 N 5.065136 3.602270 6.180957 2.932815 0.000000 6 N 2.560106 5.329206 8.708539 3.119302 4.802185 7 N 5.923222 4.725801 6.524354 2.776120 1.349364 8 N 7.145657 4.944598 6.338827 4.780476 2.188135 9 N 9.346873 12.839093 15.775457 9.535121 11.078704 10 C 3.854539 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389612 3.834600 12 C 3.662751 2.956702 6.379162 2.404757 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905929 14 C 3.915667 4.094621 6.378359 2.813355 5.019602 15 C 1.747746 4.142767 7.829402 3.017729 4.299702 16 C 5.223073 1.351011 3.588678 3.734102 3.459970 17 C 6.249381 3.613732 3.609994 2.744524 3.654430 18 C 2.535797 6.250727 9.964932 4.387509 5.647994 19 C 6.529322 2.332935 2.342915 4.864033 4.499286 20 C 7.394559 4.108449 2.353275 4.133117 4.651433 21 C 5.946690 3.789750 6.065011 4.199607 1.341273 22 C 1.711199 6.000750 10.140760 5.128621 5.859891 23 C 7.488706 3.588611 1.338692 4.990521 4.983253 24 C 3.976587 7.628535 11.122763 5.182876 6.602944 25 C 7.064416 5.350645 6.575785 4.015614 2.087524 26 C 4.701110 8.714810 12.425155 6.547417 7.725022 27 C 4.970871 8.057701 11.064641 4.905027 6.688881 28 C 6.075239 9.989737 13.528781 7.469768 8.744375 29 C 6.288262 9.420015 12.285305 6.074888 7.840450 30 C 6.762083 10.311624 13.470141 7.270912 8.800250 31 C 8.186767 11.701684 14.729319 8.496105 10.037717 32 H 2.769125 2.337699 6.065944 3.302334 4.099992 33 H 3.271431 3.889749 7.435384 2.588336 2.072547 34 H 3.395923 2.303306 6.348267 3.352708 2.058611 35 H 4.378582 4.951422 6.934965 2.524530 5.185747 36 H 4.785610 3.907381 5.443357 3.099043 5.164637 37 H 3.825319 4.602796 7.062302 3.843016 5.932344 38 H 5.198592 4.597107 6.384812 0.976462 2.440516 39 H 6.457112 4.490758 4.496051 2.322138 3.853681 40 H 6.932525 2.570382 2.607622 5.836780 5.200678 41 H 8.350051 5.192312 2.596309 4.753917 5.448796 42 H 5.850966 3.412633 6.090033 4.873470 2.130944 43 H 2.446806 6.810671 11.100102 6.172378 6.682415 44 H 7.999565 6.352471 7.067393 4.610143 3.128700 45 H 4.432396 8.685982 12.661082 7.041702 7.965019 46 H 4.899612 7.440519 10.142817 3.980864 6.039864 47 H 6.775534 10.845995 14.521416 8.507381 9.647206 48 H 7.111894 9.900041 12.406610 6.233219 8.151688 6 7 8 9 10 6 N 0.000000 7 N 5.084524 0.000000 8 N 6.954679 2.253118 0.000000 9 N 7.606857 10.686856 12.684617 0.000000 10 C 3.225052 2.970199 4.486078 10.372414 0.000000 11 C 2.493216 4.448520 5.927832 10.042245 1.560042 12 C 3.574511 2.424895 3.605098 10.418765 1.545763 13 C 4.665276 3.410807 4.381625 11.814041 1.533404 14 C 3.019219 5.375895 7.007231 10.087723 2.549315 15 C 1.297799 4.884256 6.486098 8.865858 2.552794 16 C 5.516065 4.292827 4.648311 12.914426 2.574927 17 C 5.491364 3.696591 4.702671 12.206120 2.546351 18 C 1.376179 5.981982 7.749345 6.861573 4.432247 19 C 6.845845 5.213179 5.191351 14.210653 3.864400 20 C 6.826389 4.720846 5.237948 13.559325 3.841438 21 C 6.047922 2.196903 1.322916 12.271536 3.592768 22 C 2.313635 6.461943 7.933925 7.770540 4.805814 23 C 7.388281 5.367058 5.445414 14.481188 4.329588 24 C 2.452006 6.698619 8.599609 5.392199 5.541393 25 C 6.393940 1.322884 1.352374 11.729638 4.116152 26 C 3.740935 7.871574 9.663098 4.830548 6.827411 27 C 2.827271 6.512020 8.592606 4.832112 5.603646 28 C 4.874853 8.731717 10.591259 3.508916 7.926343 29 C 4.211896 7.523719 9.620659 3.510231 6.895716 30 C 5.068025 8.580343 10.576087 2.591131 7.960858 31 C 6.462643 9.712775 11.714691 1.162478 9.278439 32 H 3.327775 4.960951 6.080585 10.932831 2.142673 33 H 2.957542 2.728605 4.163991 9.442395 2.158854 34 H 4.052711 3.300425 3.916869 11.098593 2.193349 35 H 2.786641 5.283346 7.156317 9.301358 2.825792 36 H 4.056744 5.498590 6.956643 11.050941 2.763864 37 H 3.253716 6.380988 7.967308 10.130959 3.498647 38 H 3.779317 1.924603 4.053498 9.705161 1.932045 39 H 5.262973 3.549457 4.946762 11.503294 2.706995 40 H 7.578359 6.047564 5.742857 15.050592 4.727331 41 H 7.568410 5.299455 5.827925 13.969144 4.711576 42 H 6.398545 3.226009 2.151714 12.878712 4.001147 43 H 3.357428 7.318998 8.674753 7.741896 5.824653 44 H 7.098089 2.102356 2.148974 11.892343 4.950477 45 H 4.104286 8.276813 9.910790 5.632042 7.117891 46 H 2.445605 5.776133 7.936665 5.652445 4.823392 47 H 5.841745 9.677711 11.461568 3.490394 8.904958 48 H 4.841540 7.667969 9.824943 3.492912 7.224417 11 12 13 14 15 11 C 0.000000 12 C 2.543886 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902762 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822145 4.485582 17 C 3.566688 3.637828 1.396221 3.624632 4.913290 18 C 3.671562 4.440630 5.902386 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840659 5.823009 20 C 4.740658 4.802539 2.440860 4.679551 6.165781 21 C 4.893963 2.531337 3.604557 6.108628 5.428068 22 C 3.911239 4.570737 6.186444 4.755029 2.436640 23 C 5.068378 5.084471 2.796288 5.177998 6.524050 24 C 4.936318 5.562518 7.038341 5.324938 3.581464 25 C 5.633628 3.474077 4.211847 6.558671 6.141967 26 C 6.165917 6.696810 8.332072 6.600569 4.727168 27 C 5.215387 5.817285 7.052349 5.366730 4.118162 28 C 7.356755 7.825362 9.435242 7.674177 5.974063 29 C 6.577238 7.084532 8.321776 6.637817 5.503193 30 C 7.538502 7.999614 9.435866 7.695180 6.303438 31 C 8.912709 9.321979 10.734806 9.000610 7.713839 32 H 1.094529 2.815320 2.630519 2.150944 2.107914 33 H 2.798943 1.093116 3.463061 4.145816 2.576955 34 H 2.761207 1.090013 2.831089 4.230371 3.117176 35 H 2.163891 4.179224 3.540487 1.090952 2.740791 36 H 2.170751 4.235655 2.695544 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718604 38 H 3.219250 2.407957 2.730384 3.777450 3.744231 39 H 3.755432 3.871269 2.129542 3.635114 4.939402 40 H 5.147265 5.084137 3.426236 5.618053 6.463668 41 H 5.624590 5.710974 3.426277 5.385976 7.023882 42 H 5.083037 2.871314 3.912420 6.384228 5.611322 43 H 4.945782 5.447434 7.187879 5.796371 3.496763 44 H 6.481320 4.457014 5.009794 7.273818 6.979393 45 H 6.352776 6.869942 8.599338 6.909120 4.857629 46 H 4.561161 5.220617 6.206741 4.603901 3.709167 47 H 8.296818 8.726548 10.419207 8.650246 6.871339 48 H 7.040625 7.519429 8.571987 6.966017 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811437 0.000000 19 C 1.384533 2.782557 7.995433 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733836 4.287319 6.818550 4.491408 4.968063 22 C 6.653077 7.288284 1.372840 8.005446 8.554120 23 C 2.367677 2.385500 8.642319 1.386613 1.385708 24 C 7.910824 7.791059 1.469612 9.261221 9.159366 25 C 4.869839 4.320251 7.246776 5.536078 5.045447 26 C 9.122220 9.148234 2.509674 10.487174 10.513421 27 C 8.110664 7.571624 2.480084 9.410866 8.942289 28 C 10.317358 10.141864 3.778320 11.674596 11.519785 29 C 9.431107 8.739460 3.759510 10.714070 10.099497 30 C 10.461361 9.964248 4.270471 11.783232 11.337535 31 C 11.806509 11.181528 5.699103 13.113775 12.544877 32 H 2.737061 3.849680 4.306280 3.965776 4.815741 33 H 4.135069 4.487944 3.618204 5.466190 5.743630 34 H 2.891709 4.126895 4.774095 4.169124 5.121120 35 H 4.555598 3.838182 4.085091 5.574601 4.989613 36 H 3.359760 2.996233 5.340806 4.140528 3.838754 37 H 4.536609 4.625544 4.294857 5.497353 5.570179 38 H 4.016868 2.900672 4.922065 5.071813 4.220005 39 H 3.351165 1.084190 6.602251 3.866676 2.148880 40 H 2.152526 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662438 4.779934 7.091286 4.347810 5.340062 43 H 7.571434 8.327539 2.219110 8.913147 9.580145 44 H 5.756533 4.869182 7.952476 6.317574 5.499389 45 H 9.245045 9.539777 2.743337 10.612905 10.879460 46 H 7.347880 6.611956 2.666417 8.602750 7.970703 47 H 11.248746 11.171918 4.654449 12.614970 12.548746 48 H 9.771349 8.822319 4.627364 10.999189 10.148681 21 22 23 24 25 21 C 0.000000 22 C 6.866321 0.000000 23 C 5.035089 8.843290 0.000000 24 C 7.812758 2.537657 9.795542 0.000000 25 C 2.088219 7.656705 5.589191 7.941019 0.000000 26 C 8.862148 3.026625 11.096589 1.402549 9.064181 27 C 7.970296 3.773519 9.753603 1.402124 7.743897 28 C 9.899377 4.409307 12.200116 2.423994 9.888180 29 C 9.106712 4.955322 10.987205 2.424555 8.688673 30 C 10.014742 5.216018 12.155836 2.801070 9.721354 31 C 11.241209 6.621024 13.425783 4.229722 10.797918 32 H 4.930322 4.212155 4.836420 5.685529 6.023368 33 H 3.204260 3.815489 6.126465 4.642704 3.869749 34 H 2.645209 4.589948 5.111003 6.037945 4.133857 35 H 6.389535 4.861614 5.729200 4.885450 6.511143 36 H 6.128654 5.779462 4.317194 6.388261 6.558666 37 H 6.990748 4.636528 5.931935 5.351996 7.578436 38 H 3.677779 5.656122 5.121142 5.612107 3.142316 39 H 4.678422 7.270156 3.372959 7.412481 4.269602 40 H 4.999979 8.506784 2.161903 9.977070 6.282067 41 H 5.756034 9.426839 2.144175 9.832051 5.514572 42 H 1.081217 6.932742 5.129899 8.201154 3.147973 43 H 7.601873 1.080651 9.814573 2.947167 8.461389 44 H 3.133819 8.477060 6.176573 8.506101 1.081399 45 H 9.018542 2.730276 11.340666 2.164136 9.447407 46 H 7.359864 4.036577 8.847558 2.145799 7.026717 47 H 10.755756 5.070227 13.190913 3.407444 10.804860 48 H 9.430260 5.897188 11.140183 3.408207 8.785337 26 27 28 29 30 26 C 0.000000 27 C 2.413855 0.000000 28 C 1.384446 2.788009 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805282 6.136962 8.072390 7.515523 8.387991 33 H 5.722985 4.951067 6.823977 6.188738 7.029366 34 H 7.064722 6.497840 8.284435 7.805296 8.616580 35 H 6.221868 4.672629 7.160945 5.858483 7.009824 36 H 7.681657 6.353237 8.739103 7.592258 8.704855 37 H 6.510065 5.542043 7.606023 6.792080 7.733684 38 H 6.935820 5.266515 7.790148 6.342462 7.536071 39 H 8.799223 7.013727 9.684892 8.089077 9.373511 40 H 11.144198 10.235134 12.380571 11.565762 12.578998 41 H 11.211394 9.484436 12.144825 10.563666 11.854741 42 H 9.182175 8.519856 10.299950 9.712334 10.546042 43 H 2.919661 4.319351 4.254877 5.319406 5.297120 44 H 9.628437 8.158948 10.340783 8.982302 10.048131 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872139 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408491 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346604 3.260659 0.000000 34 H 9.978195 2.602799 1.779958 0.000000 35 H 8.251224 3.058822 4.252126 4.736965 0.000000 36 H 9.983268 2.498962 4.712839 4.525490 1.776459 37 H 9.042102 2.476303 4.854057 4.871679 1.774444 38 H 8.703401 4.031756 2.589329 3.459930 3.477960 39 H 10.522052 4.307740 4.524257 4.585400 3.528853 40 H 13.936288 4.492667 6.144199 4.648948 6.446956 41 H 12.999037 5.794683 6.597296 6.122058 5.549809 42 H 11.818873 4.889792 3.589308 2.545016 6.822217 43 H 6.631457 5.145561 4.654387 5.370168 5.918758 44 H 11.027786 6.955234 4.763433 5.186012 7.107034 45 H 4.580329 6.837423 5.915354 7.075626 6.690425 46 H 4.597039 5.568306 4.474471 5.998721 3.809639 47 H 2.673510 8.950712 7.707117 9.120083 8.182338 48 H 2.674384 8.044782 6.687230 8.335693 6.072859 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978526 4.812849 0.000000 39 H 3.147073 4.691990 2.415593 0.000000 40 H 4.946908 6.145433 6.049638 4.949997 0.000000 41 H 4.506567 6.274907 4.770416 2.500500 4.298466 42 H 6.392503 7.163943 4.507647 5.346093 4.635648 43 H 6.816076 5.598828 6.649529 8.330689 9.346449 44 H 7.242019 8.324911 3.666386 4.653235 7.098189 45 H 7.995474 6.727394 7.455554 9.302903 11.180916 46 H 5.518101 4.924055 4.365816 5.997856 9.479430 47 H 9.726748 8.522584 8.816969 10.741546 13.283004 48 H 7.835542 7.201504 6.436722 8.065943 11.908750 41 42 43 44 45 41 H 0.000000 42 H 6.217495 0.000000 43 H 10.472022 7.596060 0.000000 44 H 5.778455 4.165007 9.283869 0.000000 45 H 11.649219 9.215880 2.257399 10.094243 0.000000 46 H 8.466183 7.973280 4.789502 7.416751 4.295727 47 H 13.195566 11.109049 4.704657 11.264503 2.453954 48 H 10.508270 10.125158 6.341310 8.960230 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758300 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5468525634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3180 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3387 3171. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000506 -0.000002474 -0.000001790 2 9 0.000000457 -0.000001820 -0.000000442 3 9 -0.000000078 0.000001131 0.000000394 4 8 -0.000000089 0.000001143 0.000000439 5 7 -0.000000105 -0.000000957 0.000002271 6 7 0.000000270 -0.000000066 -0.000001441 7 7 0.000000405 0.000000366 0.000003073 8 7 0.000000049 -0.000000686 0.000004695 9 7 -0.000000116 0.000002048 -0.000000669 10 6 0.000000071 0.000000144 0.000000008 11 6 -0.000000011 -0.000000375 -0.000001146 12 6 0.000000129 -0.000000985 0.000001295 13 6 -0.000000172 0.000000306 0.000000208 14 6 -0.000000044 0.000000722 -0.000002330 15 6 0.000000088 -0.000000921 -0.000001139 16 6 -0.000000109 -0.000000731 -0.000000036 17 6 -0.000000326 0.000001551 0.000000515 18 6 -0.000000010 -0.000001000 -0.000001400 19 6 0.000000497 -0.000000368 0.000000309 20 6 -0.000000358 0.000001868 0.000000594 21 6 0.000000091 -0.000001269 0.000003295 22 6 0.000000590 -0.000002277 -0.000001524 23 6 -0.000000493 0.000000874 -0.000000055 24 6 0.000000175 -0.000000291 -0.000001180 25 6 -0.000000648 -0.000000194 0.000004339 26 6 0.000000348 -0.000001135 -0.000001288 27 6 -0.000000167 0.000001025 -0.000001026 28 6 0.000000305 -0.000000465 -0.000001211 29 6 -0.000000269 0.000001582 -0.000000657 30 6 0.000000013 0.000000905 -0.000000987 31 6 -0.000000734 0.000001260 -0.000000543 32 1 0.000000207 -0.000000979 -0.000001633 33 1 0.000000142 -0.000001206 0.000001177 34 1 0.000000332 -0.000002000 0.000000775 35 1 -0.000000224 0.000001665 -0.000001947 36 1 -0.000000105 0.000001297 -0.000002166 37 1 -0.000000034 0.000000612 -0.000003204 38 1 -0.000000327 0.000001291 0.000001409 39 1 -0.000000460 0.000002317 0.000000735 40 1 0.000000149 -0.000001182 -0.000000251 41 1 -0.000000608 0.000002834 0.000000725 42 1 0.000000361 -0.000002397 0.000002900 43 1 0.000000657 -0.000003062 -0.000001818 44 1 -0.000000300 0.000000909 0.000004974 45 1 0.000000449 -0.000002054 -0.000001867 46 1 -0.000000246 0.000001486 -0.000000548 47 1 0.000000233 -0.000001009 -0.000001528 48 1 -0.000000492 0.000002565 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001369 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 0.000000079 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= -9.09D-12 DEPred=-2.54D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.93942639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49050 0.50950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 -0.00000 0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 -0.00000 0.00000 2.64761 R50 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 -0.00000 -0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 -0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27444 -0.00000 -0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 -0.00000 0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 -0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 -0.00000 -0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A13 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 -0.00000 0.00000 1.92515 A15 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 -0.00000 -0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 -0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 0.00000 0.00000 -0.00000 0.00000 1.94438 A22 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 -0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 -0.00000 0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 -0.00000 -0.00000 0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 -0.00000 -0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 -0.00000 0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 -0.00000 -0.00000 -0.00000 1.92049 A33 1.89997 0.00000 0.00000 -0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89676 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 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=-2.174723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706908 2.571203 2 9 0 -3.564565 -1.105316 1.741170 3 9 0 -7.000137 -1.093521 -1.430082 4 8 0 -0.861770 0.275488 -1.258432 5 7 0 -2.122305 2.034145 0.721365 6 7 0 1.547174 -1.025370 0.236487 7 7 0 -1.818830 2.733226 -0.392175 8 7 0 -3.501160 3.733170 0.724259 9 7 0 8.640342 0.951408 -1.672330 10 6 0 -1.551566 -0.214000 -0.138220 11 6 0 -0.886396 -1.566804 0.263278 12 6 0 -1.423458 0.801866 1.019790 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802939 -2.518185 -0.931501 15 6 0 0.476647 -1.387761 0.874396 16 6 0 -3.962203 -0.885175 0.468907 17 6 0 -3.505774 -0.253411 -1.770220 18 6 0 2.647600 -0.971231 1.061108 19 6 0 -5.297947 -1.106803 0.179770 20 6 0 -4.837868 -0.462826 -2.111785 21 6 0 -3.127357 2.640800 1.370096 22 6 0 2.399823 -1.308854 2.368513 23 6 0 -5.713306 -0.886414 -1.124684 24 6 0 3.942193 -0.567592 0.494659 25 6 0 -2.675513 3.740231 -0.346803 26 6 0 5.121648 -0.596135 1.253090 27 6 0 4.007549 -0.140633 -0.839277 28 6 0 6.330158 -0.206255 0.701560 29 6 0 5.211350 0.250890 -1.402127 30 6 0 6.381972 0.221136 -0.632896 31 6 0 7.627027 0.623688 -1.206339 32 1 0 -1.531040 -2.011384 1.027984 33 1 0 -0.364668 1.030351 1.166968 34 1 0 -1.837365 0.404577 1.946597 35 1 0 -0.144504 -2.104956 -1.696930 36 1 0 -1.792993 -2.678367 -1.366037 37 1 0 -0.405635 -3.485383 -0.613009 38 1 0 -1.054407 1.230730 -1.320754 39 1 0 -2.797410 0.069857 -2.524665 40 1 0 -5.986398 -1.439289 0.947410 41 1 0 -5.196563 -0.303448 -3.122337 42 1 0 -3.541986 2.262162 2.294080 43 1 0 3.082639 -1.341128 3.205488 44 1 0 -2.695534 4.502744 -1.113352 45 1 0 5.102664 -0.931983 2.284634 46 1 0 3.095839 -0.119944 -1.425692 47 1 0 7.237115 -0.232941 1.296021 48 1 0 5.251792 0.581262 -2.434668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741821 4.675482 0.000000 4 O 4.602957 4.267239 6.291518 0.000000 5 N 5.065152 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329196 8.708537 3.119299 4.802167 7 N 5.923241 4.725797 6.524353 2.776120 1.349364 8 N 7.145672 4.944601 6.338847 4.780481 2.188135 9 N 9.346871 12.839075 15.775456 9.535110 11.078658 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662767 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915658 4.094624 6.378363 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249385 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250716 9.964929 4.387511 5.647982 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651439 21 C 5.946702 3.789754 6.065029 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628522 11.122762 5.182874 6.602921 25 C 7.064433 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547424 7.725021 27 C 4.970870 8.057681 11.064637 4.905009 6.688824 28 C 6.075239 9.989727 13.528781 7.469771 8.744365 29 C 6.288261 9.419994 12.285302 6.074870 7.840389 30 C 6.762082 10.311607 13.470140 7.270904 8.800212 31 C 8.186766 11.701666 14.729317 8.496095 10.037674 32 H 2.769124 2.337695 6.065936 3.302333 4.099990 33 H 3.271451 3.889745 7.435385 2.588337 2.072547 34 H 3.395935 2.303301 6.348265 3.352709 2.058610 35 H 4.378571 4.951427 6.934978 2.524533 5.185750 36 H 4.785604 3.907390 5.443362 3.099035 5.164637 37 H 3.825304 4.602794 7.062299 3.843017 5.932344 38 H 5.198610 4.597105 6.384810 0.976462 2.440519 39 H 6.457118 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850974 3.412642 6.090058 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172389 6.682422 44 H 7.999583 6.352467 7.067398 4.610144 3.128699 45 H 4.432395 8.685980 12.661082 7.041717 7.965042 46 H 4.899611 7.440494 10.142811 3.980831 6.039783 47 H 6.775535 10.845989 14.521417 8.507389 9.647209 48 H 7.111893 9.900016 12.406606 6.233192 8.151608 6 7 8 9 10 6 N 0.000000 7 N 5.084510 0.000000 8 N 6.954660 2.253119 0.000000 9 N 7.606857 10.686812 12.684554 0.000000 10 C 3.225045 2.970196 4.486083 10.372399 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574494 2.424895 3.605097 10.418730 1.545763 13 C 4.665272 3.410805 4.381636 11.814032 1.533405 14 C 3.019226 5.375894 7.007238 10.087738 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516059 4.292824 4.648320 12.914414 2.574927 17 C 5.491363 3.696592 4.702689 12.206117 2.546351 18 C 1.376179 5.981976 7.749330 6.861573 4.432244 19 C 6.845840 5.213176 5.191364 14.210645 3.864400 20 C 6.826389 4.720847 5.237969 13.559326 3.841438 21 C 6.047902 2.196904 1.322915 12.271477 3.592773 22 C 2.313636 6.461954 7.933926 7.770539 4.805819 23 C 7.388279 5.367057 5.445433 14.481185 4.329588 24 C 2.452006 6.698602 8.599580 5.392198 5.541386 25 C 6.393924 1.322884 1.352374 11.729584 4.116152 26 C 3.740934 7.871581 9.663093 4.830547 6.827412 27 C 2.827273 6.511963 8.592538 4.832112 5.603626 28 C 4.874852 8.731714 10.591242 3.508915 7.926341 29 C 4.211897 7.523658 9.620583 3.510231 6.895696 30 C 5.068025 8.580309 10.576036 2.591131 7.960846 31 C 6.462643 9.712736 11.714633 1.162478 9.278425 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957519 2.728608 4.163989 9.442354 2.158854 34 H 4.052693 3.300425 3.916868 11.098558 2.193349 35 H 2.786643 5.283348 7.156327 9.301370 2.825795 36 H 4.056747 5.498584 6.956651 11.050953 2.763861 37 H 3.253732 6.380987 7.967313 10.130991 3.498647 38 H 3.779313 1.924604 4.053503 9.705142 1.932045 39 H 5.262973 3.549460 4.946780 11.503294 2.706995 40 H 7.578354 6.047561 5.742869 15.050581 4.727331 41 H 7.568411 5.299458 5.827948 13.969149 4.711577 42 H 6.398523 3.226009 2.151714 12.878649 4.001154 43 H 3.357428 7.319012 8.674756 7.741892 5.824659 44 H 7.098075 2.102355 2.148974 11.892289 4.950476 45 H 4.104283 8.276844 9.910813 5.632042 7.117900 46 H 2.445608 5.776047 7.936572 5.652445 4.823361 47 H 5.841745 9.677721 11.461566 3.490392 8.904960 48 H 4.841542 7.667883 9.824842 3.492912 7.224390 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440619 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436641 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562499 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696809 8.332073 6.600564 4.727167 27 C 5.215389 5.817239 7.052336 5.366754 4.118163 28 C 7.356755 7.825353 9.435241 7.674177 5.974062 29 C 6.577240 7.084485 8.321763 6.637841 5.503194 30 C 7.538502 7.999584 9.435859 7.695192 6.303438 31 C 8.912709 9.321946 10.734797 9.000624 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179223 3.540496 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618058 6.463664 41 H 5.624588 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945783 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979393 45 H 6.352772 6.869958 8.599344 6.909103 4.857626 46 H 4.561164 5.220552 6.206721 4.603940 3.709168 47 H 8.296816 8.726548 10.419209 8.650240 6.871338 48 H 7.040629 7.519369 8.571969 6.966050 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733847 4.287336 6.818532 4.491422 4.968082 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385499 8.642317 1.386613 1.385708 24 C 7.910816 7.791059 1.469612 9.261215 9.159367 25 C 4.869840 4.320258 7.246767 5.536080 5.045456 26 C 9.122217 9.148238 2.509674 10.487171 10.513425 27 C 8.110650 7.571617 2.480084 9.410855 8.942286 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431092 8.739454 3.759510 10.714059 10.099494 30 C 10.461350 9.964247 4.270470 11.783223 11.337535 31 C 11.806497 11.181525 5.699103 13.113766 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618190 5.466190 5.743632 34 H 2.891707 4.126895 4.774081 4.169122 5.121120 35 H 4.555606 3.838193 4.085088 5.574611 4.989625 36 H 3.359767 2.996230 5.340806 4.140536 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662454 4.779953 7.091264 4.347831 5.340086 43 H 7.571431 8.327543 2.219110 8.913142 9.580148 44 H 5.756532 4.869186 7.952469 6.317574 5.499395 45 H 9.245046 9.539785 2.743337 10.612904 10.879466 46 H 7.347860 6.611944 2.666417 8.602735 7.970696 47 H 11.248744 11.171925 4.654449 12.614968 12.548752 48 H 9.771331 8.822309 4.627364 10.999175 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035107 8.843289 0.000000 24 C 7.812728 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589197 7.940998 0.000000 26 C 8.862140 3.026626 11.096590 1.402549 9.064186 27 C 7.970232 3.773518 9.753598 1.402124 7.743834 28 C 9.899357 4.409307 12.200116 2.423994 9.888172 29 C 9.106642 4.955321 10.987199 2.424555 8.688603 30 C 10.014694 5.216016 12.155833 2.801069 9.721312 31 C 11.241154 6.621022 13.425780 4.229721 10.797869 32 H 4.930324 4.212156 4.836413 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642680 3.869750 34 H 2.645209 4.589948 5.111002 6.037924 4.133856 35 H 6.389544 4.861605 5.729212 4.885452 6.511149 36 H 6.128662 5.779459 4.317199 6.388265 6.558665 37 H 6.990751 4.636524 5.931933 5.352013 7.578437 38 H 3.677785 5.656137 5.121141 5.612103 3.142318 39 H 4.678437 7.270163 3.372959 7.412484 4.269612 40 H 4.999991 8.506777 2.161903 9.977062 6.282068 41 H 5.756055 9.426842 2.144175 9.832055 5.514582 42 H 1.081217 6.932733 5.129923 8.201120 3.147972 43 H 7.601873 1.080651 9.814571 2.947166 8.461400 44 H 3.133818 8.477070 6.176576 8.506082 1.081399 45 H 9.018560 2.730277 11.340668 2.164135 9.447439 46 H 7.359777 4.036575 8.847549 2.145799 7.026625 47 H 10.755750 5.070228 13.190915 3.407444 10.804868 48 H 9.430169 5.897187 11.140176 3.408207 8.785240 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717464 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072390 7.515527 8.387993 33 H 5.722983 4.951010 6.823965 6.188682 7.029330 34 H 7.064717 6.497797 8.284423 7.805251 8.616549 35 H 6.221857 4.672651 7.160940 5.858505 7.009833 36 H 7.681652 6.353255 8.739101 7.592277 8.704864 37 H 6.510064 5.542088 7.606030 6.792125 7.733711 38 H 6.935832 5.266484 7.790153 6.342430 7.536057 39 H 8.799230 7.013722 9.684899 8.089073 9.373512 40 H 11.144193 10.235123 12.380565 11.565751 12.578988 41 H 11.211401 9.484437 12.144832 10.563667 11.854745 42 H 9.182161 8.519790 10.299924 9.712263 10.545990 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628445 8.158884 10.340778 8.982230 10.048090 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346565 3.260658 0.000000 34 H 9.978162 2.602797 1.779958 0.000000 35 H 8.251234 3.058822 4.252121 4.736963 0.000000 36 H 9.983278 2.498965 4.712835 4.525490 1.776459 37 H 9.042132 2.476301 4.854054 4.871675 1.774444 38 H 8.703383 4.031756 2.589334 3.459932 3.477963 39 H 10.522053 4.307734 4.524260 4.585401 3.528862 40 H 13.936278 4.492661 6.144199 4.648946 6.446967 41 H 12.999042 5.794676 6.597299 6.122058 5.549821 42 H 11.818815 4.889796 3.589302 2.545015 6.822226 43 H 6.631454 5.145561 4.654396 5.370170 5.918749 44 H 11.027737 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837419 5.915374 7.075639 6.690402 46 H 4.597039 5.568311 4.474391 5.998663 3.809680 47 H 2.673509 8.950712 7.707118 9.120080 8.182327 48 H 2.674384 8.044787 6.687159 8.335637 6.072894 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978517 4.812850 0.000000 39 H 3.147064 4.691987 2.415592 0.000000 40 H 4.946918 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392516 7.163947 4.507652 5.346110 4.635667 43 H 6.816072 5.598822 6.649546 8.330696 9.346442 44 H 7.242015 8.324911 3.666387 4.653242 7.098188 45 H 7.995458 6.727373 7.455580 9.302914 11.180914 46 H 5.518131 4.924120 4.365762 5.997846 9.479416 47 H 9.726742 8.522581 8.816982 10.741555 13.283000 48 H 7.835570 7.201564 6.436673 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217520 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778464 4.165007 9.283883 0.000000 45 H 11.649226 9.215890 2.257404 10.094278 0.000000 46 H 8.466181 7.973196 4.789498 7.416657 4.295727 47 H 13.195575 11.109036 4.704659 11.264515 2.453955 48 H 10.508270 10.125069 6.341307 8.960128 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5472263189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3488 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2489 1002. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000489 -0.000002540 -0.000001650 2 9 0.000000348 -0.000001863 -0.000000351 3 9 -0.000000294 0.000001103 0.000000302 4 8 -0.000000249 0.000001219 0.000000529 5 7 0.000000063 -0.000000725 0.000002400 6 7 0.000000143 -0.000000204 -0.000001122 7 7 -0.000000259 0.000000197 0.000003312 8 7 -0.000000144 -0.000000752 0.000004400 9 7 -0.000000410 0.000001922 -0.000000570 10 6 -0.000000081 0.000000073 0.000000195 11 6 0.000000066 -0.000000310 -0.000001293 12 6 0.000000135 -0.000000976 0.000001150 13 6 -0.000000156 0.000000299 0.000000135 14 6 -0.000000078 0.000000857 -0.000002244 15 6 0.000000340 -0.000000824 -0.000001426 16 6 0.000000229 -0.000000596 -0.000000107 17 6 -0.000000235 0.000001580 0.000000612 18 6 0.000000155 -0.000000950 -0.000001505 19 6 0.000000094 -0.000000416 0.000000064 20 6 -0.000000317 0.000001890 0.000000492 21 6 0.000000343 -0.000001695 0.000003228 22 6 0.000000523 -0.000002222 -0.000001674 23 6 -0.000000191 0.000000860 0.000000283 24 6 0.000000070 -0.000000354 -0.000001221 25 6 -0.000000092 0.000000213 0.000004155 26 6 0.000000180 -0.000001055 -0.000001453 27 6 -0.000000180 0.000000926 -0.000000746 28 6 0.000000146 -0.000000500 -0.000001151 29 6 -0.000000429 0.000001528 -0.000000703 30 6 -0.000000222 0.000000818 -0.000000868 31 6 0.000000051 0.000001549 -0.000000858 32 1 0.000000281 -0.000001089 -0.000001597 33 1 0.000000152 -0.000001193 0.000001167 34 1 0.000000367 -0.000001992 0.000000808 35 1 -0.000000242 0.000001633 -0.000001941 36 1 -0.000000140 0.000001253 -0.000002196 37 1 0.000000020 0.000000564 -0.000003255 38 1 -0.000000270 0.000001199 0.000001471 39 1 -0.000000505 0.000002341 0.000000692 40 1 0.000000219 -0.000001185 -0.000000198 41 1 -0.000000587 0.000002845 0.000000745 42 1 0.000000313 -0.000002390 0.000002979 43 1 0.000000659 -0.000003042 -0.000001780 44 1 -0.000000395 0.000001007 0.000004987 45 1 0.000000471 -0.000002047 -0.000001766 46 1 -0.000000220 0.000001483 -0.000000600 47 1 0.000000287 -0.000000995 -0.000001481 48 1 -0.000000453 0.000002558 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000041 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.86D-11 DEPred=-2.17D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.28825488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54057 0.45943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 0.00000 -0.00000 0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 -0.00000 0.00000 2.52976 R5 2.65255 0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 0.00000 -0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89047 0.00000 -0.00000 0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.473458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706898 2.571204 2 9 0 -3.564566 -1.105324 1.741165 3 9 0 -7.000134 -1.093524 -1.430092 4 8 0 -0.861770 0.275498 -1.258426 5 7 0 -2.122312 2.034145 0.721375 6 7 0 1.547176 -1.025368 0.236486 7 7 0 -1.818836 2.733231 -0.392162 8 7 0 -3.501172 3.733166 0.724271 9 7 0 8.640348 0.951387 -1.672339 10 6 0 -1.551567 -0.213996 -0.138217 11 6 0 -0.886394 -1.566800 0.263277 12 6 0 -1.423463 0.801866 1.019797 13 6 0 -3.028292 -0.454896 -0.473745 14 6 0 -0.802936 -2.518178 -0.931505 15 6 0 0.476649 -1.387756 0.874395 16 6 0 -3.962204 -0.885179 0.468903 17 6 0 -3.505772 -0.253405 -1.770220 18 6 0 2.647602 -0.971227 1.061107 19 6 0 -5.297946 -1.106809 0.179763 20 6 0 -4.837864 -0.462821 -2.111788 21 6 0 -3.127369 2.640794 1.370105 22 6 0 2.399824 -1.308845 2.368513 23 6 0 -5.713304 -0.886415 -1.124691 24 6 0 3.942196 -0.567592 0.494657 25 6 0 -2.675523 3.740233 -0.346789 26 6 0 5.121646 -0.596114 1.253095 27 6 0 4.007556 -0.140660 -0.839287 28 6 0 6.330158 -0.206239 0.701563 29 6 0 5.211358 0.250858 -1.402139 30 6 0 6.381976 0.221125 -0.632901 31 6 0 7.627032 0.623671 -1.206346 32 1 0 -1.531038 -2.011384 1.027982 33 1 0 -0.364674 1.030353 1.166977 34 1 0 -1.837371 0.404573 1.946601 35 1 0 -0.144502 -2.104945 -1.696933 36 1 0 -1.792990 -2.678361 -1.366041 37 1 0 -0.405629 -3.485375 -0.613016 38 1 0 -1.054408 1.230739 -1.320745 39 1 0 -2.797407 0.069869 -2.524663 40 1 0 -5.986398 -1.439300 0.947400 41 1 0 -5.196559 -0.303440 -3.122340 42 1 0 -3.541999 2.262151 2.294086 43 1 0 3.082639 -1.341119 3.205489 44 1 0 -2.695543 4.502748 -1.113335 45 1 0 5.102659 -0.931939 2.284646 46 1 0 3.095849 -0.119986 -1.425707 47 1 0 7.237111 -0.232908 1.296030 48 1 0 5.251804 0.581210 -2.434686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741823 4.675482 0.000000 4 O 4.602952 4.267239 6.291518 0.000000 5 N 5.065145 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329199 8.708537 3.119300 4.802174 7 N 5.923233 4.725798 6.524354 2.776120 1.349364 8 N 7.145665 4.944601 6.338844 4.780481 2.188135 9 N 9.346872 12.839082 15.775457 9.535114 11.078677 10 C 3.854545 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093496 6.361548 2.389612 3.834599 12 C 3.662760 2.956700 6.379163 2.404758 1.447742 13 C 5.009916 2.369910 4.134969 2.417234 2.905931 14 C 3.915661 4.094621 6.378361 2.813355 5.019602 15 C 1.747746 4.142762 7.829400 3.017732 4.299700 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249383 3.613731 3.609994 2.744525 3.654434 18 C 2.535797 6.250719 9.964930 4.387510 5.647987 19 C 6.529319 2.332935 2.342915 4.864034 4.499288 20 C 7.394560 4.108449 2.353276 4.133119 4.651438 21 C 5.946696 3.789754 6.065027 4.199612 1.341273 22 C 1.711199 6.000744 10.140757 5.128627 5.859894 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976587 7.628526 11.122762 5.182874 6.602930 25 C 7.064426 5.350643 6.575790 4.015616 2.087523 26 C 4.701110 8.714803 12.425154 6.547420 7.725019 27 C 4.970870 8.057689 11.064639 4.905018 6.688850 28 C 6.075239 9.989729 13.528781 7.469769 8.744367 29 C 6.288261 9.420002 12.285303 6.074878 7.840417 30 C 6.762083 10.311613 13.470140 7.270907 8.800228 31 C 8.186767 11.701672 14.729318 8.496099 10.037692 32 H 2.769124 2.337694 6.065938 3.302334 4.099990 33 H 3.271442 3.889745 7.435385 2.588337 2.072547 34 H 3.395930 2.303302 6.348266 3.352709 2.058610 35 H 4.378574 4.951424 6.934974 2.524533 5.185750 36 H 4.785607 3.907385 5.443359 3.099038 5.164637 37 H 3.825309 4.602792 7.062298 3.843018 5.932344 38 H 5.198604 4.597106 6.384811 0.976462 2.440519 39 H 6.457116 4.490757 4.496051 2.322140 3.853686 40 H 6.932521 2.570383 2.607621 5.836781 5.200679 41 H 8.350052 5.192312 2.596309 4.753918 5.448802 42 H 5.850969 3.412641 6.090054 4.873475 2.130943 43 H 2.446807 6.810666 11.100099 6.172385 6.682420 44 H 7.999575 6.352468 7.067397 4.610143 3.128699 45 H 4.432395 8.685979 12.661081 7.041709 7.965028 46 H 4.899612 7.440505 10.142814 3.980847 6.039822 47 H 6.775534 10.845989 14.521416 8.507384 9.647204 48 H 7.111894 9.900026 12.406608 6.233204 8.151646 6 7 8 9 10 6 N 0.000000 7 N 5.084515 0.000000 8 N 6.954667 2.253119 0.000000 9 N 7.606857 10.686831 12.684579 0.000000 10 C 3.225048 2.970197 4.486082 10.372405 0.000000 11 C 2.493216 4.448518 5.927834 10.042246 1.560042 12 C 3.574501 2.424895 3.605097 10.418745 1.545763 13 C 4.665273 3.410805 4.381634 11.814036 1.533404 14 C 3.019223 5.375894 7.007237 10.087732 2.549315 15 C 1.297799 4.884255 6.486096 8.865858 2.552794 16 C 5.516061 4.292825 4.648319 12.914419 2.574927 17 C 5.491363 3.696592 4.702685 12.206119 2.546351 18 C 1.376179 5.981978 7.749335 6.861573 4.432245 19 C 6.845842 5.213177 5.191363 14.210648 3.864400 20 C 6.826389 4.720847 5.237965 13.559326 3.841438 21 C 6.047909 2.196903 1.322916 12.271501 3.592772 22 C 2.313635 6.461950 7.933925 7.770539 4.805817 23 C 7.388279 5.367058 5.445430 14.481187 4.329588 24 C 2.452006 6.698609 8.599591 5.392199 5.541389 25 C 6.393930 1.322884 1.352374 11.729607 4.116152 26 C 3.740935 7.871576 9.663090 4.830547 6.827411 27 C 2.827272 6.511990 8.592569 4.832112 5.603635 28 C 4.874853 8.731713 10.591245 3.508915 7.926341 29 C 4.211897 7.523686 9.620617 3.510231 6.895705 30 C 5.068025 8.580324 10.576056 2.591131 7.960851 31 C 6.462643 9.712753 11.714656 1.162478 9.278431 32 H 3.327776 4.960948 6.080585 10.932833 2.142672 33 H 2.957528 2.728607 4.163989 9.442372 2.158854 34 H 4.052700 3.300425 3.916868 11.098573 2.193349 35 H 2.786641 5.283348 7.156325 9.301364 2.825795 36 H 4.056746 5.498585 6.956649 11.050947 2.763862 37 H 3.253727 6.380987 7.967312 10.130979 3.498647 38 H 3.779315 1.924604 4.053503 9.705151 1.932045 39 H 5.262973 3.549459 4.946776 11.503295 2.706995 40 H 7.578355 6.047562 5.742868 15.050585 4.727331 41 H 7.568411 5.299458 5.827944 13.969148 4.711577 42 H 6.398531 3.226009 2.151714 12.878673 4.001153 43 H 3.357428 7.319007 8.674755 7.741894 5.824657 44 H 7.098080 2.102355 2.148974 11.892312 4.950476 45 H 4.104285 8.276827 9.910796 5.632042 7.117895 46 H 2.445606 5.776088 7.936616 5.652445 4.823375 47 H 5.841745 9.677714 11.461561 3.490393 8.904958 48 H 4.841541 7.667924 9.824888 3.492912 7.224402 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069021 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822146 4.485579 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440623 5.902384 4.274315 2.218421 19 C 4.436255 4.400037 2.450182 4.840661 5.823006 20 C 4.740656 4.802541 2.440860 4.679552 6.165781 21 C 4.893964 2.531337 3.604566 6.108633 5.428065 22 C 3.911239 4.570739 6.186445 4.755026 2.436640 23 C 5.068376 5.084472 2.796288 5.178000 6.524048 24 C 4.936318 5.562507 7.038338 5.324941 3.581464 25 C 5.633627 3.474077 4.211849 6.558672 6.141966 26 C 6.165916 6.696807 8.332072 6.600567 4.727167 27 C 5.215388 5.817260 7.052342 5.366743 4.118163 28 C 7.356755 7.825355 9.435241 7.674178 5.974063 29 C 6.577239 7.084506 8.321769 6.637830 5.503193 30 C 7.538502 7.999597 9.435862 7.695187 6.303438 31 C 8.912709 9.321960 10.734801 9.000618 7.713839 32 H 1.094529 2.815318 2.630515 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145814 2.576951 34 H 2.761204 1.090013 2.831088 4.230370 3.117171 35 H 2.163891 4.179224 3.540493 1.090952 2.740788 36 H 2.170751 4.235653 2.695545 1.093017 3.440418 37 H 2.163320 4.699203 4.010182 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744235 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147263 5.084136 3.426236 5.618055 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083039 2.871313 3.912433 6.384235 5.611316 43 H 4.945782 5.447438 7.187881 5.796367 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352774 6.869948 8.599341 6.909112 4.857628 46 H 4.561162 5.220583 6.206731 4.603921 3.709167 47 H 8.296817 8.726546 10.419208 8.650244 6.871339 48 H 7.040627 7.519397 8.571978 6.966034 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636839 6.811438 0.000000 19 C 1.384533 2.782557 7.995429 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287333 6.818538 4.491420 4.968078 22 C 6.653075 7.288287 1.372841 8.005443 8.554121 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910819 7.791059 1.469612 9.261217 9.159366 25 C 4.869840 4.320256 7.246770 5.536080 5.045454 26 C 9.122217 9.148236 2.509675 10.487171 10.513423 27 C 8.110656 7.571621 2.480084 9.410860 8.942288 28 C 10.317354 10.141866 3.778320 11.674593 11.519788 29 C 9.431098 8.739457 3.759510 10.714063 10.099496 30 C 10.461354 9.964248 4.270471 11.783226 11.337536 31 C 11.806502 11.181527 5.699103 13.113769 12.544877 32 H 2.737056 3.849675 4.306280 3.965770 4.815736 33 H 4.135068 4.487946 3.618195 5.466190 5.743632 34 H 2.891707 4.126895 4.774087 4.169122 5.121119 35 H 4.555603 3.838190 4.085088 5.574607 4.989622 36 H 3.359763 2.996230 5.340806 4.140532 3.838753 37 H 4.536605 4.625542 4.294863 5.497349 5.570176 38 H 4.016868 2.900671 4.922067 5.071812 4.220004 39 H 3.351164 1.084190 6.602253 3.866676 2.148881 40 H 2.152527 3.865917 8.647425 1.083412 3.410466 41 H 3.841755 2.165523 8.915044 3.399936 1.084103 42 H 3.662452 4.779950 7.091271 4.347828 5.340081 43 H 7.571432 8.327542 2.219110 8.913143 9.580147 44 H 5.756533 4.869185 7.952471 6.317574 5.499393 45 H 9.245044 9.539781 2.743337 10.612903 10.879463 46 H 7.347869 6.611951 2.666417 8.602742 7.970700 47 H 11.248744 11.171922 4.654449 12.614968 12.548750 48 H 9.771339 8.822314 4.627364 10.999181 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035104 8.843289 0.000000 24 C 7.812739 2.537657 9.795540 0.000000 25 C 2.088218 7.656709 5.589196 7.941006 0.000000 26 C 8.862139 3.026625 11.096589 1.402549 9.064181 27 C 7.970260 3.773519 9.753601 1.402124 7.743863 28 C 9.899361 4.409307 12.200115 2.423995 9.888173 29 C 9.106673 4.955322 10.987202 2.424555 8.688635 30 C 10.014713 5.216017 12.155834 2.801070 9.721330 31 C 11.241175 6.621023 13.425781 4.229721 10.797890 32 H 4.930323 4.212156 4.836415 5.685530 6.023366 33 H 3.204257 3.815493 6.126466 4.642690 3.869749 34 H 2.645209 4.589949 5.111003 6.037933 4.133856 35 H 6.389543 4.861607 5.729208 4.885450 6.511148 36 H 6.128660 5.779460 4.317196 6.388263 6.558665 37 H 6.990750 4.636525 5.931932 5.352007 7.578437 38 H 3.677784 5.656132 5.121141 5.612105 3.142318 39 H 4.678434 7.270161 3.372959 7.412483 4.269609 40 H 4.999990 8.506779 2.161903 9.977065 6.282068 41 H 5.756051 9.426841 2.144175 9.832054 5.514580 42 H 1.081217 6.932735 5.129919 8.201131 3.147972 43 H 7.601872 1.080651 9.814572 2.947166 8.461397 44 H 3.133818 8.477066 6.176576 8.506090 1.081399 45 H 9.018546 2.730276 11.340666 2.164136 9.447420 46 H 7.359818 4.036576 8.847554 2.145799 7.026670 47 H 10.755747 5.070228 13.190914 3.407444 10.804860 48 H 9.430210 5.897188 11.140180 3.408207 8.785286 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136963 8.072391 7.515525 8.387992 33 H 5.722982 4.951036 6.823968 6.188707 7.029346 34 H 7.064718 6.497817 8.284427 7.805271 8.616562 35 H 6.221861 4.672640 7.160942 5.858494 7.009828 36 H 7.681655 6.353246 8.739102 7.592267 8.704860 37 H 6.510067 5.542069 7.606029 6.792106 7.733701 38 H 6.935827 5.266499 7.790151 6.342445 7.536064 39 H 8.799227 7.013725 9.684896 8.089075 9.373512 40 H 11.144194 10.235127 12.380566 11.565755 12.578992 41 H 11.211398 9.484437 12.144829 10.563667 11.854743 42 H 9.182161 8.519818 10.299930 9.712293 10.546010 43 H 2.919662 4.319350 4.254877 5.319404 5.297119 44 H 9.628439 8.158914 10.340778 8.982264 10.048108 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346582 3.260657 0.000000 34 H 9.978176 2.602797 1.779958 0.000000 35 H 8.251229 3.058823 4.252123 4.736964 0.000000 36 H 9.983273 2.498964 4.712836 4.525489 1.776459 37 H 9.042121 2.476301 4.854055 4.871676 1.774444 38 H 8.703392 4.031756 2.589334 3.459933 3.477964 39 H 10.522053 4.307736 4.524260 4.585401 3.528861 40 H 13.936282 4.492662 6.144199 4.648946 6.446962 41 H 12.999041 5.794678 6.597299 6.122058 5.549818 42 H 11.818837 4.889794 3.589303 2.545015 6.822224 43 H 6.631455 5.145561 4.654393 5.370170 5.918751 44 H 11.027758 6.955230 4.763434 5.186011 7.107039 45 H 4.580329 6.837422 5.915362 7.075631 6.690412 46 H 4.597039 5.568308 4.474429 5.998690 3.809659 47 H 2.673509 8.950712 7.707115 9.120079 8.182332 48 H 2.674384 8.044784 6.687192 8.335663 6.072877 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978520 4.812850 0.000000 39 H 3.147067 4.691989 2.415592 0.000000 40 H 4.946913 6.145429 6.049638 4.949997 0.000000 41 H 4.506564 6.274905 4.770415 2.500501 4.298466 42 H 6.392513 7.163946 4.507652 5.346107 4.635665 43 H 6.816073 5.598824 6.649541 8.330694 9.346445 44 H 7.242016 8.324911 3.666386 4.653240 7.098189 45 H 7.995466 6.727386 7.455568 9.302909 11.180913 46 H 5.518115 4.924090 4.365789 5.997852 9.479422 47 H 9.726745 8.522586 8.816976 10.741551 13.283001 48 H 7.835555 7.201538 6.436697 8.065939 11.908743 41 42 43 44 45 41 H 0.000000 42 H 6.217515 0.000000 43 H 10.472025 7.596054 0.000000 44 H 5.778462 4.165007 9.283879 0.000000 45 H 11.649223 9.215878 2.257401 10.094259 0.000000 46 H 8.466183 7.973234 4.789500 7.416703 4.295727 47 H 13.195571 11.109035 4.704658 11.264506 2.453955 48 H 10.508271 10.125109 6.341309 8.960177 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758296 0.0625713 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5470251938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3120 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000551 -0.000002493 -0.000001833 2 9 0.000000357 -0.000001857 -0.000000364 3 9 -0.000000186 0.000001120 0.000000339 4 8 -0.000000230 0.000001127 0.000000474 5 7 0.000000089 -0.000000907 0.000002538 6 7 0.000000108 -0.000000154 -0.000001262 7 7 -0.000000150 0.000000370 0.000002929 8 7 0.000000104 -0.000000909 0.000004302 9 7 -0.000000316 0.000001964 -0.000000605 10 6 0.000000068 0.000000046 0.000000155 11 6 0.000000142 -0.000000298 -0.000001257 12 6 0.000000182 -0.000001099 0.000001124 13 6 -0.000000033 0.000000366 0.000000178 14 6 -0.000000066 0.000000838 -0.000002243 15 6 0.000000122 -0.000000919 -0.000001245 16 6 0.000000028 -0.000000681 0.000000140 17 6 -0.000000392 0.000001587 0.000000389 18 6 0.000000241 -0.000001002 -0.000001282 19 6 0.000000100 -0.000000387 -0.000000015 20 6 -0.000000428 0.000001845 0.000000571 21 6 0.000000036 -0.000001343 0.000003268 22 6 0.000000507 -0.000002242 -0.000001617 23 6 -0.000000154 0.000000887 0.000000212 24 6 0.000000143 -0.000000347 -0.000001193 25 6 -0.000000318 0.000000263 0.000004401 26 6 0.000000320 -0.000001053 -0.000001450 27 6 -0.000000138 0.000000983 -0.000000853 28 6 0.000000118 -0.000000468 -0.000001320 29 6 -0.000000216 0.000001563 -0.000000611 30 6 -0.000000094 0.000000860 -0.000000905 31 6 -0.000000375 0.000001406 -0.000000676 32 1 0.000000269 -0.000001076 -0.000001601 33 1 0.000000203 -0.000001172 0.000001169 34 1 0.000000329 -0.000002018 0.000000835 35 1 -0.000000232 0.000001648 -0.000001953 36 1 -0.000000168 0.000001255 -0.000002207 37 1 0.000000010 0.000000572 -0.000003245 38 1 -0.000000324 0.000001257 0.000001531 39 1 -0.000000442 0.000002351 0.000000673 40 1 0.000000232 -0.000001174 -0.000000209 41 1 -0.000000560 0.000002838 0.000000772 42 1 0.000000344 -0.000002412 0.000002980 43 1 0.000000645 -0.000003037 -0.000001824 44 1 -0.000000361 0.000000924 0.000005017 45 1 0.000000457 -0.000002076 -0.000001793 46 1 -0.000000275 0.000001505 -0.000000613 47 1 0.000000240 -0.000001026 -0.000001501 48 1 -0.000000487 0.000002576 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000030 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= -2.59D-11 DEPred=-8.47D-12 R= 3.06D+00 Trust test= 3.06D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.29740497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 -0.00000 0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 -0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 0.00000 0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 -0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 -0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R40 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R49 2.64761 -0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 -0.00000 0.00000 -0.00000 -0.00000 2.69976 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 -0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A4 1.91064 -0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 -0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 -0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 -0.00000 0.00000 0.00000 0.00000 2.10580 A29 2.02978 0.00000 0.00000 0.00000 0.00000 2.02978 A30 1.92344 -0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 -0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 -0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 -0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 -0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 -0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 -0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00656 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12414 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 -0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00000 -0.00000 -0.72511 D7 1.39698 -0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10357 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00000 0.00000 -0.98874 D11 1.09639 0.00000 0.00000 0.00001 0.00001 1.09640 D12 -3.12600 0.00000 0.00000 0.00001 0.00001 -3.12599 D13 2.10485 0.00000 0.00000 0.00001 0.00001 2.10486 D14 -2.09320 0.00000 0.00000 0.00001 0.00001 -2.09319 D15 -0.03240 0.00000 0.00000 0.00001 0.00001 -0.03239 D16 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D17 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D18 -3.10362 -0.00000 0.00000 -0.00000 -0.00000 -3.10362 D19 0.04527 -0.00000 0.00000 -0.00001 -0.00001 0.04527 D20 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D21 -3.12303 0.00000 0.00000 0.00000 0.00000 -3.12302 D22 0.00331 0.00000 0.00000 -0.00000 -0.00000 0.00331 D23 -3.13453 0.00000 0.00000 0.00000 0.00000 -3.13453 D24 0.00473 -0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D26 0.00827 0.00000 0.00000 -0.00000 -0.00000 0.00827 D27 -3.14098 -0.00000 0.00000 0.00000 0.00000 -3.14098 D28 -0.00821 0.00000 0.00000 -0.00000 -0.00000 -0.00822 D29 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D30 -0.91715 0.00000 0.00000 0.00001 0.00001 -0.91714 D31 1.24912 0.00000 0.00000 0.00001 0.00001 1.24913 D32 -2.98517 0.00000 0.00000 0.00001 0.00001 -2.98516 D33 -2.98773 0.00000 0.00000 0.00000 0.00000 -2.98773 D34 -0.82147 0.00000 0.00000 0.00001 0.00001 -0.82146 D35 1.22743 0.00000 0.00000 0.00000 0.00000 1.22743 D36 1.17938 0.00000 0.00000 0.00001 0.00001 1.17939 D37 -2.93754 0.00000 0.00000 0.00001 0.00001 -2.93753 D38 -0.88864 0.00000 0.00000 0.00001 0.00001 -0.88864 D39 1.16920 -0.00000 0.00000 -0.00000 -0.00000 1.16920 D40 -0.91524 -0.00000 0.00000 -0.00000 -0.00000 -0.91525 D41 -3.01619 -0.00000 0.00000 -0.00000 -0.00000 -3.01619 D42 -3.06273 -0.00000 0.00000 0.00000 0.00000 -3.06273 D43 1.13601 -0.00000 0.00000 -0.00000 -0.00000 1.13601 D44 -0.96493 -0.00000 0.00000 0.00000 0.00000 -0.96493 D45 -0.95706 0.00000 0.00000 -0.00000 -0.00000 -0.95706 D46 -3.04150 0.00000 0.00000 -0.00000 -0.00000 -3.04150 D47 1.14074 0.00000 0.00000 -0.00000 -0.00000 1.14074 D48 -3.09112 0.00000 0.00000 0.00000 0.00000 -3.09112 D49 0.05564 0.00000 0.00000 0.00000 0.00000 0.05564 D50 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D51 -2.00470 0.00000 0.00000 0.00000 0.00000 -2.00470 D52 -0.98097 -0.00000 0.00000 0.00000 0.00000 -0.98096 D53 2.16579 -0.00000 0.00000 0.00000 0.00000 2.16580 D54 1.12586 0.00000 0.00000 0.00001 0.00001 1.12587 D55 -0.97615 0.00000 0.00000 0.00001 0.00001 -0.97614 D56 -3.06591 0.00000 0.00000 0.00001 0.00001 -3.06590 D57 -1.06801 -0.00000 0.00000 0.00001 0.00001 -1.06801 D58 3.11316 -0.00000 0.00000 0.00001 0.00001 3.11317 D59 1.02340 -0.00000 0.00000 0.00001 0.00001 1.02341 D60 -3.11751 0.00000 0.00000 0.00001 0.00001 -3.11750 D61 1.06367 0.00000 0.00000 0.00001 0.00001 1.06367 D62 -1.02609 0.00000 0.00000 0.00001 0.00001 -1.02609 D63 1.92639 0.00000 0.00000 0.00002 0.00002 1.92641 D64 -1.24224 0.00000 0.00000 0.00002 0.00002 -1.24222 D65 -2.17899 0.00000 0.00000 0.00002 0.00002 -2.17897 D66 0.93556 0.00000 0.00000 0.00002 0.00002 0.93558 D67 -0.11186 0.00000 0.00000 0.00002 0.00002 -0.11183 D68 3.00270 0.00000 0.00000 0.00002 0.00002 3.00272 D69 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D70 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D71 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D74 0.00750 0.00000 0.00000 -0.00000 -0.00000 0.00750 D75 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D76 -3.12926 0.00000 0.00000 0.00000 0.00000 -3.12926 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D79 0.00215 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D81 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D84 -0.00808 -0.00000 0.00000 0.00000 0.00000 -0.00808 D85 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D88 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D89 -3.04985 0.00000 0.00000 0.00005 0.00005 -3.04981 D90 0.09228 0.00000 0.00000 0.00005 0.00005 0.09233 D91 0.09597 0.00000 0.00000 0.00005 0.00005 0.09602 D92 -3.04508 0.00000 0.00000 0.00005 0.00005 -3.04503 D93 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D94 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D95 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D96 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D97 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D98 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D101 -3.13683 0.00000 0.00000 0.00000 0.00000 -3.13683 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D104 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D105 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D106 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D108 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D109 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D111 3.13244 0.00000 0.00000 -0.00000 -0.00000 3.13244 D112 -0.00578 -0.00000 0.00000 -0.00000 -0.00000 -0.00578 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D117 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D118 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D119 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D120 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00279 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.083933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706929 2.571201 2 9 0 -3.564560 -1.105301 1.741177 3 9 0 -7.000144 -1.093517 -1.430063 4 8 0 -0.861770 0.275470 -1.258444 5 7 0 -2.122290 2.034146 0.721347 6 7 0 1.547169 -1.025373 0.236489 7 7 0 -1.818818 2.733217 -0.392200 8 7 0 -3.501131 3.733183 0.724241 9 7 0 8.640329 0.951450 -1.672313 10 6 0 -1.551565 -0.214007 -0.138226 11 6 0 -0.886399 -1.566811 0.263280 12 6 0 -1.423448 0.801865 1.019777 13 6 0 -3.028294 -0.454902 -0.473745 14 6 0 -0.802946 -2.518201 -0.931493 15 6 0 0.476644 -1.387770 0.874398 16 6 0 -3.962203 -0.885168 0.468914 17 6 0 -3.505778 -0.253424 -1.770220 18 6 0 2.647597 -0.971240 1.061109 19 6 0 -5.297948 -1.106793 0.179783 20 6 0 -4.837874 -0.462836 -2.111779 21 6 0 -3.127332 2.640815 1.370083 22 6 0 2.399823 -1.308872 2.368512 23 6 0 -5.713311 -0.886412 -1.124672 24 6 0 3.942188 -0.567591 0.494663 25 6 0 -2.675494 3.740229 -0.346829 26 6 0 5.121649 -0.596172 1.253082 27 6 0 4.007535 -0.140587 -0.839260 28 6 0 6.330158 -0.206281 0.701555 29 6 0 5.211334 0.250948 -1.402106 30 6 0 6.381962 0.221158 -0.632886 31 6 0 7.627015 0.623721 -1.206325 32 1 0 -1.531046 -2.011384 1.027988 33 1 0 -0.364657 1.030345 1.166951 34 1 0 -1.837355 0.404583 1.946587 35 1 0 -0.144505 -2.104980 -1.696922 36 1 0 -1.792999 -2.678377 -1.366032 37 1 0 -0.405650 -3.485399 -0.612994 38 1 0 -1.054405 1.230711 -1.320773 39 1 0 -2.797415 0.069836 -2.524669 40 1 0 -5.986399 -1.439270 0.947427 41 1 0 -5.196572 -0.303465 -3.122331 42 1 0 -3.541956 2.262186 2.294073 43 1 0 3.082639 -1.341148 3.205486 44 1 0 -2.695514 4.502736 -1.113383 45 1 0 5.102672 -0.932060 2.284613 46 1 0 3.095820 -0.119870 -1.425665 47 1 0 7.237119 -0.232996 1.296006 48 1 0 5.251770 0.581356 -2.434636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741819 4.675482 0.000000 4 O 4.602967 4.267239 6.291519 0.000000 5 N 5.065166 3.602267 6.180963 2.932818 0.000000 6 N 2.560107 5.329189 8.708536 3.119296 4.802153 7 N 5.923256 4.725794 6.524353 2.776119 1.349364 8 N 7.145684 4.944604 6.338861 4.780485 2.188135 9 N 9.346870 12.839060 15.775454 9.535100 11.078619 10 C 3.854556 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093496 6.361548 2.389613 3.834598 12 C 3.662779 2.956698 6.379163 2.404759 1.447742 13 C 5.009921 2.369911 4.134969 2.417234 2.905933 14 C 3.915651 4.094627 6.378366 2.813353 5.019603 15 C 1.747745 4.142756 7.829399 3.017737 4.299697 16 C 5.223072 1.351011 3.588678 3.734104 3.459971 17 C 6.249388 3.613731 3.609994 2.744526 3.654439 18 C 2.535796 6.250709 9.964928 4.387513 5.647973 19 C 6.529317 2.332935 2.342915 4.864034 4.499289 20 C 7.394562 4.108449 2.353275 4.133119 4.651443 21 C 5.946713 3.789758 6.065041 4.199616 1.341273 22 C 1.711199 6.000738 10.140755 5.128639 5.859900 23 C 7.488703 3.588611 1.338691 4.990522 4.983260 24 C 3.976586 7.628513 11.122760 5.182871 6.602902 25 C 7.064448 5.350641 6.575796 4.015618 2.087523 26 C 4.701109 8.714797 12.425155 6.547430 7.725022 27 C 4.970869 8.057664 11.064633 4.904993 6.688775 28 C 6.075239 9.989720 13.528781 7.469773 8.744357 29 C 6.288260 9.419976 12.285298 6.074853 7.840337 30 C 6.762081 10.311594 13.470138 7.270896 8.800181 31 C 8.186765 11.701652 14.729316 8.496086 10.037638 32 H 2.769123 2.337692 6.065932 3.302333 4.099989 33 H 3.271466 3.889743 7.435385 2.588339 2.072547 34 H 3.395946 2.303298 6.348264 3.352709 2.058610 35 H 4.378562 4.951431 6.934988 2.524535 5.185753 36 H 4.785600 3.907396 5.443366 3.099029 5.164636 37 H 3.825292 4.602792 7.062297 3.843018 5.932343 38 H 5.198624 4.597104 6.384809 0.976462 2.440520 39 H 6.457122 4.490757 4.496051 2.322140 3.853691 40 H 6.932517 2.570384 2.607620 5.836781 5.200680 41 H 8.350054 5.192312 2.596309 4.753919 5.448807 42 H 5.850983 3.412649 6.090074 4.873480 2.130943 43 H 2.446808 6.810660 11.100097 6.172398 6.682428 44 H 7.999598 6.352466 7.067402 4.610144 3.128698 45 H 4.432395 8.685980 12.661083 7.041729 7.965064 46 H 4.899610 7.440473 10.142805 3.980801 6.039712 47 H 6.775535 10.845985 14.521419 8.507395 9.647213 48 H 7.111892 9.899995 12.406601 6.233167 8.151539 6 7 8 9 10 6 N 0.000000 7 N 5.084498 0.000000 8 N 6.954645 2.253119 0.000000 9 N 7.606857 10.686775 12.684501 0.000000 10 C 3.225039 2.970195 4.486086 10.372387 0.000000 11 C 2.493217 4.448517 5.927836 10.042246 1.560042 12 C 3.574480 2.424895 3.605097 10.418702 1.545763 13 C 4.665268 3.410804 4.381644 11.814023 1.533405 14 C 3.019232 5.375893 7.007243 10.087751 2.549316 15 C 1.297799 4.884256 6.486093 8.865858 2.552794 16 C 5.516055 4.292823 4.648327 12.914404 2.574928 17 C 5.491363 3.696593 4.702701 12.206114 2.546351 18 C 1.376179 5.981971 7.749317 6.861572 4.432241 19 C 6.845837 5.213175 5.191374 14.210637 3.864400 20 C 6.826389 4.720848 5.237983 13.559325 3.841439 21 C 6.047886 2.196904 1.322915 12.271429 3.592777 22 C 2.313636 6.461962 7.933927 7.770537 4.805822 23 C 7.388278 5.367057 5.445446 14.481182 4.329588 24 C 2.452006 6.698587 8.599556 5.392198 5.541380 25 C 6.393911 1.322885 1.352374 11.729537 4.116153 26 C 3.740933 7.871587 9.663091 4.830547 6.827414 27 C 2.827274 6.511913 8.592478 4.832112 5.603609 28 C 4.874852 8.731710 10.591229 3.508915 7.926339 29 C 4.211898 7.523604 9.620517 3.510231 6.895678 30 C 5.068025 8.580278 10.575994 2.591131 7.960836 31 C 6.462643 9.712700 11.714584 1.162479 9.278414 32 H 3.327777 4.960946 6.080588 10.932835 2.142671 33 H 2.957501 2.728610 4.163988 9.442321 2.158854 34 H 4.052680 3.300425 3.916868 11.098530 2.193348 35 H 2.786645 5.283350 7.156334 9.301380 2.825797 36 H 4.056751 5.498579 6.956656 11.050964 2.763859 37 H 3.253745 6.380986 7.967316 10.131019 3.498646 38 H 3.779308 1.924604 4.053506 9.705125 1.932045 39 H 5.262974 3.549462 4.946792 11.503293 2.706995 40 H 7.578350 6.047560 5.742878 15.050573 4.727332 41 H 7.568413 5.299460 5.827964 13.969152 4.711577 42 H 6.398507 3.226009 2.151713 12.878599 4.001159 43 H 3.357428 7.319022 8.674759 7.741890 5.824664 44 H 7.098063 2.102355 2.148974 11.892240 4.950476 45 H 4.104280 8.276872 9.910836 5.632042 7.117908 46 H 2.445611 5.775970 7.936490 5.652445 4.823334 47 H 5.841744 9.677731 11.461567 3.490391 8.904963 48 H 4.841544 7.667807 9.824754 3.492912 7.224366 11 12 13 14 15 11 C 0.000000 12 C 2.543883 0.000000 13 C 2.523343 2.526975 0.000000 14 C 1.529572 3.900682 3.069024 0.000000 15 C 1.504463 2.902756 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822152 4.485576 17 C 3.566686 3.637831 1.396221 3.624635 4.913291 18 C 3.671561 4.440610 5.902382 4.274318 2.218421 19 C 4.436254 4.400036 2.450182 4.840667 5.823002 20 C 4.740656 4.802543 2.440861 4.679556 6.165781 21 C 4.893966 2.531337 3.604576 6.108639 5.428061 22 C 3.911239 4.570744 6.186448 4.755022 2.436641 23 C 5.068376 5.084473 2.796288 5.178006 6.524047 24 C 4.936318 5.562483 7.038333 5.324950 3.581464 25 C 5.633628 3.474077 4.211852 6.558674 6.141965 26 C 6.165914 6.696808 8.332074 6.600560 4.727166 27 C 5.215391 5.817200 7.052324 5.366775 4.118164 28 C 7.356754 7.825346 9.435240 7.674177 5.974062 29 C 6.577242 7.084445 8.321751 6.637862 5.503194 30 C 7.538503 7.999559 9.435852 7.695203 6.303438 31 C 8.912710 9.321918 10.734790 9.000636 7.713839 32 H 1.094529 2.815318 2.630511 2.150944 2.107915 33 H 2.798938 1.093116 3.463062 4.145810 2.576947 34 H 2.761202 1.090013 2.831087 4.230368 3.117164 35 H 2.163891 4.179223 3.540503 1.090952 2.740785 36 H 2.170751 4.235652 2.695547 1.093017 3.440418 37 H 2.163320 4.699201 4.010182 1.093050 2.718607 38 H 3.219252 2.407961 2.730382 3.777448 3.744240 39 H 3.755430 3.871273 2.129541 3.635113 4.939406 40 H 5.147263 5.084136 3.426236 5.618062 6.463661 41 H 5.624588 5.710979 3.426277 5.385980 7.023884 42 H 5.083042 2.871313 3.912446 6.384243 5.611310 43 H 4.945783 5.447445 7.187883 5.796363 3.496764 44 H 6.481319 4.457013 5.009795 7.273819 6.979392 45 H 6.352769 6.869974 8.599350 6.909088 4.857624 46 H 4.561167 5.220496 6.206704 4.603974 3.709170 47 H 8.296815 8.726550 10.419211 8.650235 6.871338 48 H 7.040632 7.519317 8.571953 6.966080 6.134247 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636833 6.811439 0.000000 19 C 1.384532 2.782557 7.995423 0.000000 20 C 2.757742 1.391041 8.146040 2.424377 0.000000 21 C 3.733855 4.287346 6.818519 4.491431 4.968094 22 C 6.653072 7.288291 1.372841 8.005439 8.554124 23 C 2.367678 2.385499 8.642315 1.386613 1.385708 24 C 7.910810 7.791059 1.469612 9.261210 9.159367 25 C 4.869841 4.320264 7.246759 5.536083 5.045462 26 C 9.122215 9.148242 2.509674 10.487169 10.513428 27 C 8.110638 7.571611 2.480084 9.410846 8.942282 28 C 10.317350 10.141870 3.778320 11.674589 11.519792 29 C 9.431079 8.739447 3.759510 10.714049 10.099490 30 C 10.461342 9.964244 4.270470 11.783217 11.337535 31 C 11.806488 11.181523 5.699102 13.113758 12.544876 32 H 2.737052 3.849670 4.306281 3.965765 4.815730 33 H 4.135067 4.487948 3.618179 5.466189 5.743634 34 H 2.891704 4.126895 4.774071 4.169120 5.121119 35 H 4.555613 3.838202 4.085086 5.574620 4.989635 36 H 3.359772 2.996227 5.340807 4.140542 3.838753 37 H 4.536606 4.625541 4.294873 5.497348 5.570175 38 H 4.016866 2.900670 4.922070 5.071810 4.220003 39 H 3.351164 1.084190 6.602257 3.866676 2.148881 40 H 2.152527 3.865917 8.647419 1.083412 3.410465 41 H 3.841755 2.165524 8.915048 3.399936 1.084103 42 H 3.662465 4.779966 7.091248 4.347845 5.340101 43 H 7.571429 8.327547 2.219110 8.913139 9.580150 44 H 5.756533 4.869191 7.952462 6.317575 5.499400 45 H 9.245048 9.539792 2.743336 10.612904 10.879471 46 H 7.347844 6.611933 2.666417 8.602722 7.970689 47 H 11.248744 11.171930 4.654449 12.614967 12.548757 48 H 9.771315 8.822299 4.627364 10.999163 10.148670 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035118 8.843288 0.000000 24 C 7.812704 2.537657 9.795538 0.000000 25 C 2.088218 7.656718 5.589202 7.940979 0.000000 26 C 8.862137 3.026626 11.096590 1.402549 9.064189 27 C 7.970176 3.773517 9.753592 1.402124 7.743778 28 C 9.899343 4.409307 12.200116 2.423994 9.888165 29 C 9.106582 4.955320 10.987194 2.424555 8.688541 30 C 10.014654 5.216015 12.155830 2.801069 9.721276 31 C 11.241109 6.621021 13.425777 4.229720 10.797826 32 H 4.930326 4.212156 4.836409 5.685531 6.023366 33 H 3.204255 3.815499 6.126466 4.642660 3.869750 34 H 2.645209 4.589948 5.111001 6.037908 4.133856 35 H 6.389550 4.861599 5.729222 4.885455 6.511154 36 H 6.128668 5.779457 4.317203 6.388269 6.558664 37 H 6.990754 4.636521 5.931931 5.352028 7.578439 38 H 3.677787 5.656147 5.121139 5.612098 3.142320 39 H 4.678448 7.270168 3.372959 7.412485 4.269618 40 H 5.000000 8.506774 2.161903 9.977057 6.282070 41 H 5.756068 9.426845 2.144175 9.832057 5.514591 42 H 1.081217 6.932729 5.129939 8.201093 3.147972 43 H 7.601873 1.080651 9.814570 2.947165 8.461408 44 H 3.133818 8.477077 6.176580 8.506064 1.081398 45 H 9.018578 2.730278 11.340670 2.164135 9.447466 46 H 7.359702 4.036573 8.847541 2.145799 7.026544 47 H 10.755749 5.070229 13.190917 3.407444 10.804875 48 H 9.430090 5.897185 11.140169 3.408207 8.785154 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716676 3.717464 2.451683 2.452102 1.428652 32 H 6.805281 6.136968 8.072390 7.515530 8.387994 33 H 5.722983 4.950962 6.823957 6.188634 7.029301 34 H 7.064715 6.497761 8.284415 7.805214 8.616525 35 H 6.221849 4.672672 7.160936 5.858525 7.009840 36 H 7.681647 6.353272 8.739100 7.592294 8.704872 37 H 6.510062 5.542127 7.606035 6.792164 7.733734 38 H 6.935841 5.266456 7.790156 6.342400 7.536043 39 H 8.799236 7.013717 9.684903 8.089067 9.373511 40 H 11.144190 10.235113 12.380561 11.565741 12.578981 41 H 11.211405 9.484436 12.144837 10.563667 11.854747 42 H 9.182153 8.519736 10.299906 9.712204 10.545949 43 H 2.919663 4.319346 4.254877 5.319400 5.297116 44 H 9.628451 8.158827 10.340773 8.982166 10.048053 45 H 1.085005 3.403577 2.130622 3.873398 3.387963 46 H 3.392128 1.084216 3.872141 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788055 0.000000 33 H 8.346533 3.260658 0.000000 34 H 9.978135 2.602796 1.779958 0.000000 35 H 8.251243 3.058822 4.252117 4.736962 0.000000 36 H 9.983288 2.498966 4.712832 4.525490 1.776459 37 H 9.042158 2.476299 4.854053 4.871672 1.774445 38 H 8.703367 4.031755 2.589338 3.459933 3.477966 39 H 10.522052 4.307730 4.524262 4.585401 3.528870 40 H 13.936270 4.492658 6.144198 4.648944 6.446975 41 H 12.999044 5.794671 6.597302 6.122058 5.549832 42 H 11.818768 4.889799 3.589299 2.545014 6.822233 43 H 6.631451 5.145561 4.654402 5.370172 5.918742 44 H 11.027693 6.955229 4.763435 5.186010 7.107044 45 H 4.580329 6.837416 5.915394 7.075652 6.690383 46 H 4.597039 5.568315 4.474322 5.998613 3.809718 47 H 2.673508 8.950711 7.707120 9.120080 8.182317 48 H 2.674384 8.044791 6.687097 8.335590 6.072924 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978510 4.812851 0.000000 39 H 3.147057 4.691986 2.415591 0.000000 40 H 4.946926 6.145430 6.049636 4.949997 0.000000 41 H 4.506562 6.274903 4.770414 2.500501 4.298466 42 H 6.392526 7.163950 4.507656 5.346122 4.635681 43 H 6.816070 5.598818 6.649558 8.330702 9.346438 44 H 7.242013 8.324912 3.666387 4.653248 7.098189 45 H 7.995443 6.727353 7.455601 9.302922 11.180913 46 H 5.518159 4.924177 4.365712 5.997835 9.479403 47 H 9.726736 8.522578 8.816993 10.741562 13.282998 48 H 7.835595 7.201617 6.436630 8.065925 11.908725 41 42 43 44 45 41 H 0.000000 42 H 6.217536 0.000000 43 H 10.472029 7.596048 0.000000 44 H 5.778471 4.165007 9.283893 0.000000 45 H 11.649232 9.215904 2.257409 10.094309 0.000000 46 H 8.466177 7.973124 4.789495 7.416573 4.295727 47 H 13.195581 11.109030 4.704660 11.264525 2.453956 48 H 10.508268 10.124993 6.341303 8.960036 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758290 0.0625716 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5475302044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000594 -0.000002530 -0.000001605 2 9 0.000000323 -0.000001889 -0.000000222 3 9 -0.000000344 0.000001103 0.000000261 4 8 -0.000000352 0.000001237 0.000000606 5 7 0.000000125 -0.000000705 0.000002664 6 7 -0.000000076 -0.000000285 -0.000001083 7 7 -0.000000525 0.000000229 0.000003159 8 7 -0.000000036 -0.000001020 0.000004276 9 7 -0.000000513 0.000001874 -0.000000542 10 6 -0.000000136 -0.000000005 0.000000270 11 6 0.000000176 -0.000000284 -0.000001414 12 6 0.000000181 -0.000001158 0.000001049 13 6 -0.000000026 0.000000311 0.000000265 14 6 -0.000000113 0.000000986 -0.000002149 15 6 0.000000354 -0.000000779 -0.000001552 16 6 0.000000326 -0.000000531 -0.000000218 17 6 -0.000000272 0.000001599 0.000000536 18 6 0.000000421 -0.000000894 -0.000001342 19 6 -0.000000227 -0.000000417 -0.000000239 20 6 -0.000000340 0.000001878 0.000000478 21 6 0.000000204 -0.000001603 0.000003206 22 6 0.000000363 -0.000002263 -0.000001736 23 6 0.000000001 0.000000832 0.000000595 24 6 0.000000035 -0.000000403 -0.000001256 25 6 0.000000080 0.000000477 0.000004119 26 6 0.000000187 -0.000001000 -0.000001552 27 6 -0.000000137 0.000000902 -0.000000638 28 6 0.000000072 -0.000000429 -0.000001447 29 6 -0.000000224 0.000001533 -0.000000612 30 6 -0.000000197 0.000000799 -0.000000818 31 6 0.000000032 0.000001571 -0.000000823 32 1 0.000000303 -0.000001161 -0.000001573 33 1 0.000000188 -0.000001147 0.000001149 34 1 0.000000370 -0.000001970 0.000000857 35 1 -0.000000248 0.000001609 -0.000001951 36 1 -0.000000171 0.000001217 -0.000002225 37 1 0.000000062 0.000000529 -0.000003294 38 1 -0.000000239 0.000001200 0.000001490 39 1 -0.000000503 0.000002361 0.000000646 40 1 0.000000293 -0.000001170 -0.000000174 41 1 -0.000000551 0.000002850 0.000000765 42 1 0.000000351 -0.000002414 0.000002985 43 1 0.000000653 -0.000003038 -0.000001776 44 1 -0.000000433 0.000001036 0.000004998 45 1 0.000000468 -0.000002074 -0.000001701 46 1 -0.000000276 0.000001496 -0.000000646 47 1 0.000000249 -0.000001018 -0.000001466 48 1 -0.000000473 0.000002557 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000055 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.14D-11 DEPred=-1.08D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.43161550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 -0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 -0.00000 0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 0.00000 -0.00000 -0.00000 2.64761 R50 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A3 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A5 2.27443 0.00000 0.00000 0.00000 0.00000 2.27444 A6 1.95632 0.00000 0.00000 0.00000 0.00000 1.95632 A7 1.79305 0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79102 0.00000 0.00000 0.00000 0.00000 1.79102 A9 1.87366 -0.00000 0.00000 -0.00000 -0.00000 1.87366 A10 1.90494 -0.00000 0.00000 -0.00000 -0.00000 1.90494 A11 1.93202 -0.00000 0.00000 -0.00000 -0.00000 1.93202 A12 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A13 1.90784 0.00000 0.00000 0.00000 0.00000 1.90785 A14 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A15 1.94078 -0.00000 0.00000 -0.00000 -0.00000 1.94078 A16 1.96887 -0.00000 0.00000 -0.00000 -0.00000 1.96887 A17 1.85554 0.00000 0.00000 0.00000 0.00000 1.85554 A18 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A19 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A20 1.87355 -0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 1.94438 -0.00000 0.00000 -0.00000 -0.00000 1.94438 A22 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A23 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A24 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A25 1.94548 0.00000 0.00000 0.00000 0.00000 1.94548 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14759 0.00000 0.00000 0.00000 0.00000 2.14759 A28 2.10580 -0.00000 0.00000 -0.00000 -0.00000 2.10580 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 0.00000 0.00000 1.92344 A31 1.93079 0.00000 0.00000 0.00000 0.00000 1.93079 A32 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A33 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A34 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A35 1.89168 -0.00000 0.00000 -0.00000 -0.00000 1.89168 A36 1.98247 0.00000 0.00000 -0.00000 -0.00000 1.98247 A37 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A38 2.19064 -0.00000 0.00000 0.00000 0.00000 2.19064 A39 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A40 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 0.00000 0.00000 -0.00000 -0.00000 2.13385 A43 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 A44 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A45 2.00056 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A46 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 A47 2.20633 0.00000 0.00000 0.00000 0.00000 2.20633 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A50 2.12349 0.00000 0.00000 0.00000 0.00000 2.12350 A51 2.06701 0.00000 0.00000 0.00000 0.00000 2.06701 A52 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A53 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A54 1.92739 -0.00000 0.00000 -0.00000 -0.00000 1.92739 A55 2.14396 -0.00000 0.00000 0.00000 0.00000 2.14396 A56 2.21181 0.00000 0.00000 0.00000 0.00000 2.21181 A57 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A58 2.10745 -0.00000 0.00000 -0.00000 -0.00000 2.10745 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12559 0.00000 0.00000 0.00000 0.00000 2.12559 A64 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A65 2.07311 -0.00000 0.00000 -0.00000 -0.00000 2.07311 A66 2.00265 -0.00000 0.00000 -0.00000 -0.00000 2.00265 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15769 0.00000 0.00000 -0.00000 -0.00000 2.15769 A69 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A70 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A71 2.07281 -0.00000 0.00000 -0.00000 -0.00000 2.07281 A72 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A73 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 A74 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A75 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A76 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A77 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A78 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A79 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A80 2.09195 -0.00000 0.00000 0.00000 0.00000 2.09195 A81 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A82 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A83 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D2 3.12414 0.00000 0.00000 0.00000 0.00000 3.12414 D3 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D4 3.13353 -0.00000 0.00000 0.00001 0.00001 3.13354 D5 -2.80512 0.00000 0.00000 0.00001 0.00001 -2.80511 D6 -0.72511 0.00000 0.00000 0.00001 0.00001 -0.72511 D7 1.39698 -0.00000 0.00000 0.00001 0.00001 1.39699 D8 3.10358 0.00000 0.00000 -0.00000 -0.00000 3.10357 D9 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D10 -0.98874 0.00000 0.00000 -0.00001 -0.00001 -0.98875 D11 1.09640 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0.00000 0.00000 0.00000 3.13749 D120 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.937165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747955 -1.706884 2.571206 2 9 0 -3.564570 -1.105333 1.741163 3 9 0 -7.000130 -1.093525 -1.430103 4 8 0 -0.861769 0.275506 -1.258417 5 7 0 -2.122320 2.034144 0.721384 6 7 0 1.547179 -1.025367 0.236485 7 7 0 -1.818841 2.733236 -0.392148 8 7 0 -3.501191 3.733156 0.724275 9 7 0 8.640355 0.951364 -1.672350 10 6 0 -1.551568 -0.213993 -0.138212 11 6 0 -0.886391 -1.566797 0.263278 12 6 0 -1.423468 0.801867 1.019805 13 6 0 -3.028291 -0.454895 -0.473744 14 6 0 -0.802932 -2.518171 -0.931507 15 6 0 0.476651 -1.387751 0.874396 16 6 0 -3.962204 -0.885183 0.468900 17 6 0 -3.505768 -0.253398 -1.770220 18 6 0 2.647604 -0.971222 1.061107 19 6 0 -5.297946 -1.106814 0.179755 20 6 0 -4.837860 -0.462815 -2.111792 21 6 0 -3.127386 2.640785 1.370108 22 6 0 2.399825 -1.308832 2.368515 23 6 0 -5.713301 -0.886415 -1.124698 24 6 0 3.942199 -0.567592 0.494656 25 6 0 -2.675532 3.740234 -0.346778 26 6 0 5.121647 -0.596101 1.253097 27 6 0 4.007562 -0.140678 -0.839294 28 6 0 6.330160 -0.206231 0.701563 29 6 0 5.211365 0.250835 -1.402148 30 6 0 6.381981 0.221114 -0.632907 31 6 0 7.627038 0.623654 -1.206354 32 1 0 -1.531033 -2.011385 1.027982 33 1 0 -0.364680 1.030356 1.166987 34 1 0 -1.837376 0.404571 1.946608 35 1 0 -0.144503 -2.104931 -1.696936 36 1 0 -1.792987 -2.678358 -1.366040 37 1 0 -0.405619 -3.485367 -0.613023 38 1 0 -1.054407 1.230748 -1.320732 39 1 0 -2.797403 0.069880 -2.524659 40 1 0 -5.986399 -1.439309 0.947390 41 1 0 -5.196552 -0.303430 -3.122343 42 1 0 -3.542022 2.262136 2.294085 43 1 0 3.082639 -1.341101 3.205491 44 1 0 -2.695552 4.502752 -1.113321 45 1 0 5.102658 -0.931911 2.284653 46 1 0 3.095857 -0.120013 -1.425717 47 1 0 7.237111 -0.232892 1.296032 48 1 0 5.251813 0.581172 -2.434700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432687 0.000000 3 F 8.741825 4.675482 0.000000 4 O 4.602945 4.267239 6.291517 0.000000 5 N 5.065137 3.602270 6.180957 2.932816 0.000000 6 N 2.560107 5.329205 8.708539 3.119301 4.802183 7 N 5.923224 4.725801 6.524354 2.776120 1.349364 8 N 7.145659 4.944598 6.338830 4.780477 2.188135 9 N 9.346872 12.839091 15.775456 9.535119 11.078698 10 C 3.854540 2.894601 5.668279 1.403671 2.473618 11 C 2.831475 3.093499 6.361550 2.389611 3.834600 12 C 3.662753 2.956702 6.379162 2.404757 1.447742 13 C 5.009914 2.369911 4.134969 2.417233 2.905930 14 C 3.915666 4.094621 6.378360 2.813354 5.019602 15 C 1.747746 4.142767 7.829402 3.017729 4.299702 16 C 5.223073 1.351011 3.588678 3.734103 3.459970 17 C 6.249381 3.613732 3.609994 2.744524 3.654431 18 C 2.535797 6.250726 9.964931 4.387508 5.647992 19 C 6.529322 2.332935 2.342915 4.864033 4.499287 20 C 7.394559 4.108449 2.353275 4.133118 4.651434 21 C 5.946691 3.789751 6.065014 4.199608 1.341273 22 C 1.711199 6.000749 10.140759 5.128622 5.859892 23 C 7.488706 3.588611 1.338692 4.990521 4.983254 24 C 3.976587 7.628534 11.122763 5.182875 6.602941 25 C 7.064417 5.350645 6.575785 4.015614 2.087524 26 C 4.701110 8.714809 12.425155 6.547418 7.725023 27 C 4.970871 8.057699 11.064640 4.905024 6.688873 28 C 6.075239 9.989737 13.528781 7.469768 8.744375 29 C 6.288262 9.420012 12.285304 6.074885 7.840441 30 C 6.762083 10.311622 13.470141 7.270911 8.800246 31 C 8.186767 11.701682 14.729318 8.496103 10.037711 32 H 2.769125 2.337698 6.065943 3.302334 4.099992 33 H 3.271433 3.889748 7.435384 2.588336 2.072547 34 H 3.395925 2.303305 6.348267 3.352708 2.058610 35 H 4.378581 4.951422 6.934966 2.524530 5.185748 36 H 4.785610 3.907381 5.443357 3.099042 5.164637 37 H 3.825317 4.602796 7.062302 3.843016 5.932344 38 H 5.198594 4.597107 6.384812 0.976462 2.440517 39 H 6.457112 4.490758 4.496051 2.322139 3.853682 40 H 6.932525 2.570383 2.607622 5.836780 5.200678 41 H 8.350051 5.192312 2.596309 4.753917 5.448797 42 H 5.850967 3.412635 6.090037 4.873471 2.130943 43 H 2.446806 6.810671 11.100102 6.172379 6.682415 44 H 7.999566 6.352471 7.067394 4.610143 3.128700 45 H 4.432395 8.685983 12.661082 7.041704 7.965024 46 H 4.899612 7.440516 10.142815 3.980858 6.039852 47 H 6.775534 10.845995 14.521416 8.507382 9.647208 48 H 7.111894 9.900038 12.406608 6.233215 8.151677 6 7 8 9 10 6 N 0.000000 7 N 5.084522 0.000000 8 N 6.954676 2.253118 0.000000 9 N 7.606857 10.686850 12.684609 0.000000 10 C 3.225051 2.970198 4.486079 10.372412 0.000000 11 C 2.493216 4.448519 5.927832 10.042245 1.560042 12 C 3.574509 2.424895 3.605098 10.418761 1.545763 13 C 4.665275 3.410807 4.381627 11.814039 1.533404 14 C 3.019220 5.375895 7.007232 10.087725 2.549315 15 C 1.297799 4.884256 6.486097 8.865858 2.552793 16 C 5.516065 4.292827 4.648312 12.914424 2.574927 17 C 5.491363 3.696591 4.702674 12.206119 2.546351 18 C 1.376179 5.981981 7.749343 6.861573 4.432246 19 C 6.845845 5.213178 5.191353 14.210652 3.864400 20 C 6.826389 4.720846 5.237951 13.559325 3.841438 21 C 6.047919 2.196903 1.322916 12.271529 3.592769 22 C 2.313635 6.461944 7.933925 7.770540 4.805815 23 C 7.388281 5.367058 5.445417 14.481187 4.329588 24 C 2.452006 6.698617 8.599605 5.392199 5.541392 25 C 6.393937 1.322884 1.352374 11.729631 4.116152 26 C 3.740935 7.871575 9.663098 4.830548 6.827411 27 C 2.827272 6.512011 8.592596 4.832112 5.603643 28 C 4.874853 8.731717 10.591258 3.508916 7.926343 29 C 4.211896 7.523710 9.620648 3.510231 6.895713 30 C 5.068025 8.580338 10.576080 2.591131 7.960857 31 C 6.462643 9.712770 11.714684 1.162478 9.278437 32 H 3.327775 4.960951 6.080585 10.932832 2.142673 33 H 2.957539 2.728605 4.163991 9.442390 2.158854 34 H 4.052709 3.300425 3.916869 11.098590 2.193349 35 H 2.786641 5.283346 7.156318 9.301359 2.825792 36 H 4.056744 5.498589 6.956644 11.050942 2.763863 37 H 3.253718 6.380987 7.967309 10.130962 3.498647 38 H 3.779316 1.924603 4.053499 9.705158 1.932046 39 H 5.262972 3.549457 4.946765 11.503293 2.706995 40 H 7.578359 6.047564 5.742859 15.050590 4.727331 41 H 7.568410 5.299456 5.827928 13.969144 4.711576 42 H 6.398543 3.226009 2.151714 12.878704 4.001148 43 H 3.357428 7.318999 8.674753 7.741895 5.824654 44 H 7.098087 2.102356 2.148974 11.892336 4.950477 45 H 4.104285 8.276818 9.910795 5.632042 7.117893 46 H 2.445606 5.776119 7.936651 5.652445 4.823387 47 H 5.841745 9.677713 11.461569 3.490394 8.904958 48 H 4.841541 7.667956 9.824928 3.492912 7.224413 11 12 13 14 15 11 C 0.000000 12 C 2.543885 0.000000 13 C 2.523344 2.526974 0.000000 14 C 1.529571 3.900684 3.069019 0.000000 15 C 1.504463 2.902762 3.869409 2.485250 0.000000 16 C 3.157135 3.097550 1.394962 3.822145 4.485581 17 C 3.566688 3.637828 1.396221 3.624632 4.913289 18 C 3.671562 4.440629 5.902385 4.274314 2.218422 19 C 4.436257 4.400037 2.450183 4.840660 5.823009 20 C 4.740657 4.802540 2.440860 4.679551 6.165781 21 C 4.893963 2.531337 3.604559 6.108628 5.428068 22 C 3.911239 4.570737 6.186444 4.755029 2.436640 23 C 5.068378 5.084472 2.796288 5.177999 6.524050 24 C 4.936317 5.562516 7.038340 5.324938 3.581464 25 C 5.633628 3.474077 4.211848 6.558671 6.141967 26 C 6.165916 6.696811 8.332072 6.600567 4.727168 27 C 5.215387 5.817279 7.052347 5.366734 4.118162 28 C 7.356755 7.825362 9.435242 7.674176 5.974062 29 C 6.577238 7.084526 8.321774 6.637821 5.503193 30 C 7.538502 7.999611 9.435865 7.695182 6.303438 31 C 8.912709 9.321975 10.734805 9.000611 7.713839 32 H 1.094529 2.815320 2.630518 2.150944 2.107915 33 H 2.798942 1.093116 3.463062 4.145816 2.576954 34 H 2.761207 1.090013 2.831089 4.230371 3.117175 35 H 2.163891 4.179224 3.540488 1.090952 2.740790 36 H 2.170751 4.235654 2.695544 1.093017 3.440418 37 H 2.163321 4.699204 4.010184 1.093050 2.718604 38 H 3.219250 2.407958 2.730384 3.777449 3.744231 39 H 3.755432 3.871269 2.129542 3.635114 4.939402 40 H 5.147265 5.084137 3.426236 5.618053 6.463668 41 H 5.624590 5.710975 3.426277 5.385976 7.023882 42 H 5.083038 2.871314 3.912423 6.384229 5.611321 43 H 4.945782 5.447434 7.187879 5.796371 3.496763 44 H 6.481320 4.457014 5.009794 7.273817 6.979393 45 H 6.352775 6.869945 8.599339 6.909117 4.857628 46 H 4.561161 5.220608 6.206738 4.603907 3.709167 47 H 8.296817 8.726549 10.419207 8.650244 6.871339 48 H 7.040626 7.519421 8.571984 6.966021 6.134244 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636843 6.811437 0.000000 19 C 1.384533 2.782557 7.995432 0.000000 20 C 2.757741 1.391041 8.146038 2.424377 0.000000 21 C 3.733838 4.287322 6.818548 4.491411 4.968065 22 C 6.653077 7.288285 1.372840 8.005446 8.554120 23 C 2.367677 2.385500 8.642318 1.386613 1.385708 24 C 7.910823 7.791058 1.469612 9.261221 9.159365 25 C 4.869839 4.320251 7.246775 5.536078 5.045448 26 C 9.122220 9.148234 2.509674 10.487174 10.513421 27 C 8.110662 7.571622 2.480084 9.410865 8.942288 28 C 10.317358 10.141864 3.778320 11.674596 11.519785 29 C 9.431104 8.739459 3.759510 10.714068 10.099495 30 C 10.461360 9.964248 4.270471 11.783231 11.337535 31 C 11.806507 11.181527 5.699103 13.113773 12.544876 32 H 2.737060 3.849679 4.306280 3.965775 4.815740 33 H 4.135069 4.487944 3.618202 5.466191 5.743630 34 H 2.891709 4.126895 4.774094 4.169124 5.121120 35 H 4.555598 3.838183 4.085090 5.574602 4.989614 36 H 3.359760 2.996233 5.340805 4.140529 3.838754 37 H 4.536608 4.625543 4.294858 5.497352 5.570178 38 H 4.016868 2.900672 4.922064 5.071813 4.220005 39 H 3.351164 1.084190 6.602251 3.866676 2.148881 40 H 2.152527 3.865917 8.647430 1.083412 3.410466 41 H 3.841755 2.165523 8.915043 3.399936 1.084103 42 H 3.662440 4.779937 7.091284 4.347814 5.340065 43 H 7.571434 8.327539 2.219110 8.913146 9.580145 44 H 5.756533 4.869182 7.952474 6.317574 5.499389 45 H 9.245046 9.539778 2.743337 10.612905 10.879461 46 H 7.347877 6.611954 2.666417 8.602747 7.970701 47 H 11.248746 11.171919 4.654449 12.614970 12.548747 48 H 9.771347 8.822317 4.627364 10.999187 10.148679 21 22 23 24 25 21 C 0.000000 22 C 6.866320 0.000000 23 C 5.035092 8.843290 0.000000 24 C 7.812754 2.537657 9.795541 0.000000 25 C 2.088218 7.656705 5.589192 7.941016 0.000000 26 C 8.862149 3.026625 11.096589 1.402549 9.064183 27 C 7.970287 3.773519 9.753602 1.402124 7.743888 28 C 9.899375 4.409307 12.200116 2.423994 9.888180 29 C 9.106703 4.955322 10.987203 2.424555 8.688663 30 C 10.014736 5.216017 12.155835 2.801070 9.721349 31 C 11.241202 6.621024 13.425782 4.229722 10.797912 32 H 4.930323 4.212155 4.836420 5.685529 6.023368 33 H 3.204260 3.815490 6.126465 4.642701 3.869749 34 H 2.645209 4.589949 5.111003 6.037943 4.133857 35 H 6.389536 4.861612 5.729201 4.885450 6.511144 36 H 6.128655 5.779461 4.317195 6.388261 6.558666 37 H 6.990748 4.636527 5.931935 5.351998 7.578436 38 H 3.677780 5.656123 5.121142 5.612105 3.142317 39 H 4.678424 7.270156 3.372959 7.412480 4.269603 40 H 4.999981 8.506783 2.161903 9.977069 6.282067 41 H 5.756037 9.426839 2.144175 9.832051 5.514573 42 H 1.081217 6.932741 5.129903 8.201150 3.147973 43 H 7.601873 1.080651 9.814573 2.947166 8.461390 44 H 3.133819 8.477061 6.176573 8.506098 1.081399 45 H 9.018546 2.730276 11.340666 2.164136 9.447413 46 H 7.359851 4.036576 8.847556 2.145799 7.026703 47 H 10.755757 5.070227 13.190913 3.407444 10.804862 48 H 9.430247 5.897188 11.140182 3.408207 8.785323 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426151 0.000000 30 C 2.411077 2.410675 1.402183 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136962 8.072390 7.515524 8.387991 33 H 5.722986 4.951060 6.823976 6.188731 7.029362 34 H 7.064723 6.497834 8.284435 7.805290 8.616577 35 H 6.221865 4.672632 7.160944 5.858486 7.009825 36 H 7.681656 6.353239 8.739102 7.592260 8.704856 37 H 6.510064 5.542049 7.606022 6.792085 7.733687 38 H 6.935822 5.266509 7.790148 6.342457 7.536069 39 H 8.799223 7.013725 9.684892 8.089075 9.373510 40 H 11.144198 10.235132 12.380570 11.565761 12.578997 41 H 11.211395 9.484435 12.144825 10.563665 11.854740 42 H 9.182175 8.519847 10.299948 9.712324 10.546036 43 H 2.919662 4.319351 4.254877 5.319405 5.297120 44 H 9.628439 8.158938 10.340783 8.982291 10.048125 45 H 1.085005 3.403576 2.130621 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397576 47 H 2.146847 3.872739 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788052 0.000000 33 H 8.346600 3.260658 0.000000 34 H 9.978192 2.602799 1.779958 0.000000 35 H 8.251225 3.058822 4.252125 4.736965 0.000000 36 H 9.983269 2.498963 4.712839 4.525490 1.776459 37 H 9.042106 2.476303 4.854057 4.871679 1.774444 38 H 8.703398 4.031756 2.589330 3.459931 3.477961 39 H 10.522052 4.307739 4.524258 4.585400 3.528853 40 H 13.936287 4.492666 6.144199 4.648948 6.446957 41 H 12.999037 5.794682 6.597297 6.122058 5.549810 42 H 11.818866 4.889793 3.589307 2.545016 6.822218 43 H 6.631456 5.145561 4.654387 5.370168 5.918757 44 H 11.027780 6.955233 4.763433 5.186012 7.107034 45 H 4.580329 6.837422 5.915358 7.075630 6.690421 46 H 4.597039 5.568307 4.474460 5.998713 3.809645 47 H 2.673509 8.950712 7.707119 9.120084 8.182336 48 H 2.674384 8.044782 6.687221 8.335686 6.072864 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978525 4.812849 0.000000 39 H 3.147072 4.691989 2.415593 0.000000 40 H 4.946909 6.145433 6.049638 4.949997 0.000000 41 H 4.506566 6.274907 4.770416 2.500500 4.298466 42 H 6.392505 7.163943 4.507648 5.346095 4.635651 43 H 6.816075 5.598827 6.649531 8.330689 9.346449 44 H 7.242019 8.324910 3.666386 4.653236 7.098189 45 H 7.995471 6.727390 7.455558 9.302904 11.180917 46 H 5.518105 4.924064 4.365807 5.997854 9.479428 47 H 9.726747 8.522582 8.816970 10.741547 13.283004 48 H 7.835546 7.201512 6.436714 8.065940 11.908748 41 42 43 44 45 41 H 0.000000 42 H 6.217499 0.000000 43 H 10.472022 7.596059 0.000000 44 H 5.778456 4.165007 9.283870 0.000000 45 H 11.649220 9.215884 2.257400 10.094249 0.000000 46 H 8.466182 7.973268 4.789501 7.416736 4.295727 47 H 13.195567 11.109049 4.704657 11.264506 2.453954 48 H 10.508269 10.125146 6.341310 8.960215 4.958221 46 47 48 46 H 0.000000 47 H 4.956878 0.000000 48 H 2.481502 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758299 0.0625712 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5469133642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1633 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3144 589. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000002494 -0.000001802 2 9 0.000000424 -0.000001812 -0.000000529 3 9 -0.000000115 0.000001125 0.000000383 4 8 -0.000000126 0.000001170 0.000000445 5 7 -0.000000003 -0.000000914 0.000002157 6 7 0.000000263 -0.000000103 -0.000001329 7 7 0.000000253 0.000000340 0.000003140 8 7 0.000000012 -0.000000604 0.000004580 9 7 -0.000000142 0.000002045 -0.000000659 10 6 0.000000085 0.000000164 -0.000000012 11 6 0.000000019 -0.000000377 -0.000001125 12 6 0.000000099 -0.000000946 0.000001260 13 6 -0.000000174 0.000000317 0.000000203 14 6 -0.000000049 0.000000724 -0.000002313 15 6 0.000000085 -0.000000911 -0.000001209 16 6 -0.000000013 -0.000000731 0.000000152 17 6 -0.000000352 0.000001552 0.000000474 18 6 0.000000028 -0.000000993 -0.000001394 19 6 0.000000454 -0.000000375 0.000000291 20 6 -0.000000350 0.000001872 0.000000572 21 6 0.000000127 -0.000001353 0.000003322 22 6 0.000000639 -0.000002248 -0.000001584 23 6 -0.000000436 0.000000891 -0.000000076 24 6 0.000000163 -0.000000304 -0.000001167 25 6 -0.000000554 -0.000000178 0.000004359 26 6 0.000000303 -0.000001135 -0.000001328 27 6 -0.000000165 0.000001011 -0.000000957 28 6 0.000000259 -0.000000516 -0.000001115 29 6 -0.000000379 0.000001583 -0.000000694 30 6 -0.000000064 0.000000882 -0.000000956 31 6 -0.000000534 0.000001325 -0.000000630 32 1 0.000000206 -0.000000994 -0.000001632 33 1 0.000000157 -0.000001219 0.000001174 34 1 0.000000326 -0.000002023 0.000000793 35 1 -0.000000218 0.000001671 -0.000001951 36 1 -0.000000123 0.000001288 -0.000002176 37 1 -0.000000028 0.000000608 -0.000003207 38 1 -0.000000339 0.000001243 0.000001458 39 1 -0.000000459 0.000002322 0.000000722 40 1 0.000000148 -0.000001182 -0.000000240 41 1 -0.000000602 0.000002830 0.000000748 42 1 0.000000335 -0.000002402 0.000002952 43 1 0.000000647 -0.000003059 -0.000001822 44 1 -0.000000316 0.000000900 0.000005001 45 1 0.000000461 -0.000002056 -0.000001877 46 1 -0.000000236 0.000001497 -0.000000553 47 1 0.000000259 -0.000001012 -0.000001527 48 1 -0.000000474 0.000002582 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000072 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.00D-11 DEPred=-1.94D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.38068227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37746 0.62254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 -0.00000 -0.00000 0.00000 -0.00000 3.30276 R2 3.23370 0.00000 0.00000 -0.00000 0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 -0.00000 -0.00000 2.55304 R4 2.52976 -0.00000 -0.00000 0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 -0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 -0.00000 0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 -0.00000 -0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 0.00000 2.53464 R10 2.45248 0.00000 0.00000 -0.00000 0.00000 2.45248 R11 2.60060 0.00000 -0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 -0.00000 0.00000 2.49989 R13 2.49995 -0.00000 -0.00000 0.00000 -0.00000 2.49995 R14 2.55562 0.00000 -0.00000 0.00000 -0.00000 2.55562 R15 2.19677 0.00000 0.00000 -0.00000 0.00000 2.19677 R16 2.94805 -0.00000 -0.00000 0.00000 -0.00000 2.94805 R17 2.92107 0.00000 0.00000 -0.00000 0.00000 2.92107 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89047 0.00000 0.00000 -0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 -0.00000 0.00000 2.84302 R21 2.06836 -0.00000 -0.00000 0.00000 -0.00000 2.06836 R22 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 -0.00000 0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 -0.00000 0.00000 2.63610 R25 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R28 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 -0.00000 0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 -0.00000 0.00000 2.62869 R31 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R32 2.59429 0.00000 0.00000 -0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 -0.00000 0.00000 2.77716 R34 2.62032 0.00000 0.00000 -0.00000 0.00000 2.62032 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 -0.00000 0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 0.00000 0.00000 -0.00000 0.00000 2.65043 R41 2.64963 0.00000 0.00000 -0.00000 0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R45 2.61795 -0.00000 -0.00000 0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 -0.00000 0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.145295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706911 2.571204 2 9 0 -3.564564 -1.105313 1.741171 3 9 0 -7.000138 -1.093521 -1.430078 4 8 0 -0.861770 0.275484 -1.258434 5 7 0 -2.122302 2.034146 0.721361 6 7 0 1.547173 -1.025370 0.236488 7 7 0 -1.818827 2.733224 -0.392181 8 7 0 -3.501154 3.733173 0.724253 9 7 0 8.640339 0.951417 -1.672327 10 6 0 -1.551566 -0.214002 -0.138221 11 6 0 -0.886396 -1.566805 0.263279 12 6 0 -1.423456 0.801866 1.019788 13 6 0 -3.028293 -0.454899 -0.473744 14 6 0 -0.802940 -2.518189 -0.931499 15 6 0 0.476647 -1.387762 0.874397 16 6 0 -3.962204 -0.885174 0.468909 17 6 0 -3.505774 -0.253414 -1.770220 18 6 0 2.647600 -0.971233 1.061108 19 6 0 -5.297948 -1.106802 0.179772 20 6 0 -4.837869 -0.462828 -2.111784 21 6 0 -3.127353 2.640804 1.370092 22 6 0 2.399823 -1.308856 2.368513 23 6 0 -5.713307 -0.886413 -1.124682 24 6 0 3.942192 -0.567592 0.494660 25 6 0 -2.675509 3.740230 -0.346810 26 6 0 5.121649 -0.596146 1.253087 27 6 0 4.007545 -0.140621 -0.839273 28 6 0 6.330159 -0.206263 0.701557 29 6 0 5.211346 0.250905 -1.402122 30 6 0 6.381970 0.221141 -0.632894 31 6 0 7.627024 0.623695 -1.206336 32 1 0 -1.531041 -2.011385 1.027986 33 1 0 -0.364666 1.030350 1.166965 34 1 0 -1.837363 0.404579 1.946595 35 1 0 -0.144504 -2.104961 -1.696928 36 1 0 -1.792994 -2.678370 -1.366035 37 1 0 -0.405638 -3.485386 -0.613005 38 1 0 -1.054406 1.230725 -1.320757 39 1 0 -2.797411 0.069852 -2.524665 40 1 0 -5.986399 -1.439285 0.947413 41 1 0 -5.196564 -0.303452 -3.122336 42 1 0 -3.541981 2.262167 2.294077 43 1 0 3.082639 -1.341130 3.205488 44 1 0 -2.695529 4.502742 -1.113360 45 1 0 5.102667 -0.932005 2.284628 46 1 0 3.095834 -0.119923 -1.425684 47 1 0 7.237117 -0.232959 1.296016 48 1 0 5.251786 0.581288 -2.434659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602958 4.267239 6.291518 0.000000 5 N 5.065155 3.602268 6.180961 2.932817 0.000000 6 N 2.560107 5.329195 8.708537 3.119298 4.802164 7 N 5.923244 4.725797 6.524354 2.776119 1.349364 8 N 7.145674 4.944602 6.338849 4.780482 2.188135 9 N 9.346871 12.839072 15.775455 9.535107 11.078650 10 C 3.854549 2.894600 5.668279 1.403671 2.473618 11 C 2.831474 3.093497 6.361548 2.389612 3.834599 12 C 3.662769 2.956699 6.379163 2.404758 1.447742 13 C 5.009919 2.369911 4.134969 2.417234 2.905932 14 C 3.915657 4.094625 6.378364 2.813353 5.019602 15 C 1.747746 4.142760 7.829400 3.017734 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459971 17 C 6.249385 3.613731 3.609994 2.744525 3.654436 18 C 2.535796 6.250715 9.964929 4.387511 5.647981 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394561 4.108449 2.353276 4.133119 4.651440 21 C 5.946705 3.789755 6.065031 4.199613 1.341273 22 C 1.711199 6.000742 10.140757 5.128632 5.859897 23 C 7.488704 3.588611 1.338691 4.990522 4.983258 24 C 3.976586 7.628521 11.122761 5.182873 6.602917 25 C 7.064436 5.350643 6.575792 4.015616 2.087523 26 C 4.701110 8.714802 12.425155 6.547425 7.725023 27 C 4.970870 8.057677 11.064636 4.905005 6.688812 28 C 6.075239 9.989726 13.528781 7.469772 8.744365 29 C 6.288261 9.419990 12.285300 6.074865 7.840377 30 C 6.762082 10.311605 13.470139 7.270902 8.800206 31 C 8.186766 11.701663 14.729317 8.496093 10.037666 32 H 2.769123 2.337695 6.065936 3.302333 4.099990 33 H 3.271453 3.889745 7.435385 2.588338 2.072547 34 H 3.395938 2.303301 6.348265 3.352709 2.058610 35 H 4.378570 4.951427 6.934979 2.524533 5.185750 36 H 4.785603 3.907390 5.443363 3.099034 5.164636 37 H 3.825302 4.602794 7.062299 3.843017 5.932344 38 H 5.198612 4.597105 6.384810 0.976462 2.440519 39 H 6.457119 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570384 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850977 3.412644 6.090060 4.873476 2.130943 43 H 2.446807 6.810664 11.100098 6.172390 6.682423 44 H 7.999586 6.352468 7.067399 4.610143 3.128699 45 H 4.432395 8.685981 12.661083 7.041720 7.965050 46 H 4.899611 7.440489 10.142809 3.980823 6.039764 47 H 6.775534 10.845989 14.521418 8.507390 9.647212 48 H 7.111893 9.900011 12.406604 6.233185 8.151591 6 7 8 9 10 6 N 0.000000 7 N 5.084507 0.000000 8 N 6.954657 2.253119 0.000000 9 N 7.606857 10.686804 12.684542 0.000000 10 C 3.225044 2.970196 4.486083 10.372397 0.000000 11 C 2.493217 4.448518 5.927835 10.042246 1.560042 12 C 3.574492 2.424895 3.605097 10.418725 1.545763 13 C 4.665271 3.410805 4.381637 11.814030 1.533405 14 C 3.019227 5.375893 7.007239 10.087741 2.549315 15 C 1.297799 4.884255 6.486094 8.865858 2.552794 16 C 5.516059 4.292824 4.648322 12.914412 2.574927 17 C 5.491363 3.696592 4.702690 12.206116 2.546351 18 C 1.376179 5.981975 7.749327 6.861573 4.432243 19 C 6.845840 5.213176 5.191366 14.210643 3.864400 20 C 6.826389 4.720847 5.237970 13.559325 3.841438 21 C 6.047899 2.196904 1.322915 12.271468 3.592774 22 C 2.313636 6.461955 7.933926 7.770538 4.805819 23 C 7.388279 5.367058 5.445435 14.481184 4.329588 24 C 2.452006 6.698598 8.599575 5.392198 5.541385 25 C 6.393921 1.322884 1.352374 11.729573 4.116152 26 C 3.740934 7.871583 9.663095 4.830547 6.827413 27 C 2.827273 6.511950 8.592523 4.832112 5.603622 28 C 4.874852 8.731714 10.591241 3.508915 7.926341 29 C 4.211898 7.523644 9.620567 3.510231 6.895691 30 C 5.068025 8.580302 10.576027 2.591131 7.960844 31 C 6.462643 9.712727 11.714622 1.162478 9.278423 32 H 3.327776 4.960948 6.080587 10.932834 2.142672 33 H 2.957516 2.728608 4.163989 9.442348 2.158854 34 H 4.052691 3.300425 3.916868 11.098553 2.193349 35 H 2.786644 5.283347 7.156327 9.301372 2.825795 36 H 4.056748 5.498583 6.956651 11.050956 2.763861 37 H 3.253734 6.380986 7.967313 10.130996 3.498647 38 H 3.779311 1.924603 4.053503 9.705138 1.932045 39 H 5.262973 3.549460 4.946781 11.503293 2.706995 40 H 7.578353 6.047561 5.742871 15.050580 4.727331 41 H 7.568411 5.299458 5.827950 13.969149 4.711577 42 H 6.398521 3.226009 2.151714 12.878640 4.001154 43 H 3.357428 7.319013 8.674757 7.741892 5.824660 44 H 7.098072 2.102355 2.148974 11.892277 4.950476 45 H 4.104282 8.276853 9.910822 5.632042 7.117902 46 H 2.445609 5.776026 7.936550 5.652445 4.823354 47 H 5.841744 9.677725 11.461569 3.490392 8.904961 48 H 4.841543 7.667863 9.824819 3.492912 7.224384 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902758 3.869408 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822149 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440617 5.902383 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840664 5.823005 20 C 4.740656 4.802542 2.440860 4.679554 6.165781 21 C 4.893965 2.531337 3.604569 6.108635 5.428063 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178003 6.524048 24 C 4.936318 5.562496 7.038336 5.324945 3.581464 25 C 5.633628 3.474077 4.211850 6.558673 6.141966 26 C 6.165915 6.696810 8.332073 6.600562 4.727167 27 C 5.215389 5.817230 7.052333 5.366760 4.118163 28 C 7.356754 7.825352 9.435241 7.674176 5.974062 29 C 6.577240 7.084476 8.321760 6.637846 5.503194 30 C 7.538502 7.999579 9.435857 7.695195 6.303438 31 C 8.912709 9.321940 10.734796 9.000626 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145812 2.576950 34 H 2.761204 1.090013 2.831088 4.230369 3.117168 35 H 2.163891 4.179223 3.540497 1.090952 2.740787 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718606 38 H 3.219251 2.407960 2.730383 3.777448 3.744236 39 H 3.755430 3.871272 2.129542 3.635113 4.939405 40 H 5.147264 5.084136 3.426236 5.618059 6.463663 41 H 5.624588 5.710977 3.426277 5.385978 7.023883 42 H 5.083041 2.871313 3.912437 6.384237 5.611314 43 H 4.945783 5.447441 7.187882 5.796366 3.496763 44 H 6.481319 4.457013 5.009795 7.273818 6.979392 45 H 6.352771 6.869964 8.599346 6.909098 4.857625 46 H 4.561165 5.220538 6.206717 4.603949 3.709169 47 H 8.296816 8.726550 10.419210 8.650238 6.871338 48 H 7.040629 7.519357 8.571965 6.966058 6.134246 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636837 6.811438 0.000000 19 C 1.384533 2.782557 7.995427 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733848 4.287337 6.818530 4.491424 4.968083 22 C 6.653074 7.288289 1.372841 8.005441 8.554122 23 C 2.367677 2.385499 8.642316 1.386613 1.385708 24 C 7.910815 7.791059 1.469612 9.261214 9.159366 25 C 4.869840 4.320259 7.246765 5.536081 5.045457 26 C 9.122217 9.148239 2.509674 10.487171 10.513425 27 C 8.110647 7.571615 2.480084 9.410853 8.942284 28 C 10.317353 10.141868 3.778320 11.674592 11.519789 29 C 9.431089 8.739452 3.759510 10.714056 10.099492 30 C 10.461349 9.964246 4.270470 11.783222 11.337535 31 C 11.806495 11.181524 5.699103 13.113764 12.544876 32 H 2.737055 3.849673 4.306280 3.965769 4.815733 33 H 4.135068 4.487946 3.618188 5.466190 5.743632 34 H 2.891706 4.126895 4.774080 4.169122 5.121119 35 H 4.555607 3.838194 4.085088 5.574612 4.989626 36 H 3.359768 2.996229 5.340807 4.140537 3.838753 37 H 4.536607 4.625542 4.294866 5.497350 5.570176 38 H 4.016867 2.900671 4.922067 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647423 1.083412 3.410465 41 H 3.841755 2.165524 8.915046 3.399936 1.084103 42 H 3.662456 4.779955 7.091262 4.347833 5.340087 43 H 7.571431 8.327544 2.219110 8.913142 9.580148 44 H 5.756533 4.869187 7.952467 6.317575 5.499396 45 H 9.245047 9.539787 2.743336 10.612905 10.879467 46 H 7.347856 6.611941 2.666417 8.602732 7.970693 47 H 11.248745 11.171926 4.654449 12.614969 12.548753 48 H 9.771327 8.822306 4.627364 10.999172 10.148673 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035108 8.843289 0.000000 24 C 7.812724 2.537657 9.795539 0.000000 25 C 2.088218 7.656713 5.589198 7.940993 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064188 27 C 7.970218 3.773518 9.753596 1.402124 7.743819 28 C 9.899356 4.409307 12.200116 2.423994 9.888172 29 C 9.106628 4.955321 10.987197 2.424555 8.688587 30 C 10.014686 5.216016 12.155832 2.801069 9.721304 31 C 11.241145 6.621022 13.425779 4.229721 10.797859 32 H 4.930325 4.212155 4.836413 5.685531 6.023367 33 H 3.204257 3.815496 6.126466 4.642676 3.869750 34 H 2.645209 4.589948 5.111002 6.037921 4.133856 35 H 6.389544 4.861604 5.729214 4.885453 6.511149 36 H 6.128663 5.779458 4.317200 6.388266 6.558665 37 H 6.990752 4.636523 5.931933 5.352016 7.578437 38 H 3.677785 5.656138 5.121141 5.612101 3.142318 39 H 4.678438 7.270163 3.372959 7.412483 4.269612 40 H 4.999992 8.506777 2.161903 9.977061 6.282069 41 H 5.756056 9.426843 2.144175 9.832055 5.514584 42 H 1.081217 6.932733 5.129925 8.201115 3.147972 43 H 7.601873 1.080651 9.814571 2.947165 8.461401 44 H 3.133818 8.477071 6.176577 8.506077 1.081399 45 H 9.018568 2.730278 11.340668 2.164135 9.447447 46 H 7.359758 4.036574 8.847547 2.145799 7.026603 47 H 10.755753 5.070228 13.190916 3.407444 10.804872 48 H 9.430149 5.897186 11.140173 3.408207 8.785217 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805281 6.136966 8.072390 7.515528 8.387993 33 H 5.722985 4.950999 6.823965 6.188671 7.029324 34 H 7.064719 6.497789 8.284423 7.805243 8.616545 35 H 6.221855 4.672657 7.160939 5.858511 7.009835 36 H 7.681650 6.353260 8.739100 7.592281 8.704866 37 H 6.510062 5.542097 7.606029 6.792134 7.733715 38 H 6.935834 5.266476 7.790153 6.342421 7.536053 39 H 8.799231 7.013720 9.684899 8.089070 9.373511 40 H 11.144193 10.235120 12.380564 11.565748 12.578987 41 H 11.211401 9.484436 12.144832 10.563666 11.854744 42 H 9.182162 8.519778 10.299923 9.712249 10.545982 43 H 2.919663 4.319348 4.254877 5.319402 5.297117 44 H 9.628447 8.158869 10.340778 8.982213 10.048081 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158281 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788054 0.000000 33 H 8.346559 3.260658 0.000000 34 H 9.978157 2.602798 1.779958 0.000000 35 H 8.251236 3.058822 4.252120 4.736963 0.000000 36 H 9.983281 2.498965 4.712835 4.525490 1.776459 37 H 9.042137 2.476301 4.854054 4.871675 1.774444 38 H 8.703379 4.031756 2.589334 3.459932 3.477963 39 H 10.522052 4.307734 4.524260 4.585401 3.528863 40 H 13.936277 4.492661 6.144199 4.648945 6.446968 41 H 12.999041 5.794675 6.597300 6.122058 5.549823 42 H 11.818806 4.889797 3.589302 2.545015 6.822227 43 H 6.631453 5.145561 4.654396 5.370171 5.918748 44 H 11.027726 6.955231 4.763434 5.186011 7.107040 45 H 4.580329 6.837418 5.915381 7.075644 6.690397 46 H 4.597039 5.568312 4.474374 5.998650 3.809691 47 H 2.673509 8.950711 7.707120 9.120082 8.182324 48 H 2.674384 8.044788 6.687144 8.335626 6.072902 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978516 4.812850 0.000000 39 H 3.147063 4.691987 2.415592 0.000000 40 H 4.946919 6.145432 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392518 7.163948 4.507653 5.346111 4.635669 43 H 6.816072 5.598821 6.649547 8.330697 9.346442 44 H 7.242015 8.324911 3.666386 4.653243 7.098189 45 H 7.995453 6.727365 7.455585 9.302915 11.180914 46 H 5.518139 4.924134 4.365748 5.997842 9.479413 47 H 9.726739 8.522578 8.816985 10.741556 13.283001 48 H 7.835577 7.201577 6.436661 8.065931 11.908733 41 42 43 44 45 41 H 0.000000 42 H 6.217521 0.000000 43 H 10.472026 7.596052 0.000000 44 H 5.778465 4.165007 9.283884 0.000000 45 H 11.649227 9.215897 2.257406 10.094288 0.000000 46 H 8.466179 7.973178 4.789497 7.416634 4.295727 47 H 13.195576 11.109038 4.704659 11.264519 2.453955 48 H 10.508268 10.125051 6.341306 8.960103 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758294 0.0625715 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5473071067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1445 722. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 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 0.000000558 -0.000002516 -0.000001704 2 9 0.000000386 -0.000001878 -0.000000249 3 9 -0.000000212 0.000001118 0.000000319 4 8 -0.000000253 0.000001178 0.000000530 5 7 0.000000001 -0.000000752 0.000002507 6 7 0.000000052 -0.000000217 -0.000001202 7 7 -0.000000163 0.000000277 0.000003115 8 7 -0.000000057 -0.000000906 0.000004465 9 7 -0.000000367 0.000001935 -0.000000589 10 6 -0.000000047 0.000000047 0.000000189 11 6 0.000000093 -0.000000311 -0.000001309 12 6 0.000000173 -0.000001090 0.000001128 13 6 -0.000000048 0.000000329 0.000000220 14 6 -0.000000080 0.000000878 -0.000002225 15 6 0.000000231 -0.000000839 -0.000001400 16 6 0.000000100 -0.000000595 -0.000000189 17 6 -0.000000300 0.000001580 0.000000528 18 6 0.000000250 -0.000000949 -0.000001369 19 6 0.000000045 -0.000000401 -0.000000043 20 6 -0.000000386 0.000001864 0.000000537 21 6 0.000000183 -0.000001508 0.000003245 22 6 0.000000479 -0.000002252 -0.000001621 23 6 -0.000000168 0.000000851 0.000000349 24 6 0.000000127 -0.000000354 -0.000001197 25 6 -0.000000152 0.000000229 0.000004197 26 6 0.000000254 -0.000001042 -0.000001459 27 6 -0.000000154 0.000000945 -0.000000795 28 6 0.000000135 -0.000000453 -0.000001322 29 6 -0.000000240 0.000001547 -0.000000637 30 6 -0.000000119 0.000000843 -0.000000886 31 6 -0.000000248 0.000001458 -0.000000725 32 1 0.000000279 -0.000001092 -0.000001596 33 1 0.000000173 -0.000001178 0.000001163 34 1 0.000000357 -0.000001985 0.000000818 35 1 -0.000000241 0.000001630 -0.000001945 36 1 -0.000000146 0.000001248 -0.000002202 37 1 0.000000022 0.000000562 -0.000003256 38 1 -0.000000292 0.000001242 0.000001484 39 1 -0.000000479 0.000002352 0.000000669 40 1 0.000000245 -0.000001174 -0.000000210 41 1 -0.000000572 0.000002845 0.000000751 42 1 0.000000353 -0.000002388 0.000002934 43 1 0.000000651 -0.000003042 -0.000001803 44 1 -0.000000386 0.000000986 0.000004993 45 1 0.000000462 -0.000002057 -0.000001773 46 1 -0.000000267 0.000001489 -0.000000617 47 1 0.000000247 -0.000001009 -0.000001489 48 1 -0.000000478 0.000002557 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000016 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.05D-11 DEPred=-3.15D-11 R= 3.33D-01 Trust test= 3.33D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.65271207D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74637 0.25363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R6 1.84525 0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 0.00000 0.00000 -0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 -0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 -0.00000 -0.00000 0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 0.00000 0.00000 2.60060 R12 2.49989 0.00000 -0.00000 0.00000 -0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 0.00000 -0.00000 2.92107 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 0.00000 -0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 R22 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 0.00000 2.63848 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 0.00000 2.61639 R30 2.62869 0.00000 -0.00000 0.00000 -0.00000 2.62869 R31 2.04882 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14012 D97 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D98 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D101 -3.13683 -0.00000 -0.00000 -0.00000 -0.00000 -3.13683 D102 0.01184 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00422 0.00000 -0.00000 -0.00000 -0.00000 0.00422 D104 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D105 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D106 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D109 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00218 D110 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13244 -0.00000 0.00000 0.00000 0.00000 3.13244 D112 -0.00578 0.00000 0.00000 0.00000 0.00000 -0.00578 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D120 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 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=-2.658160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706905 2.571204 2 9 0 -3.564565 -1.105317 1.741169 3 9 0 -7.000136 -1.093522 -1.430084 4 8 0 -0.861770 0.275490 -1.258430 5 7 0 -2.122306 2.034145 0.721367 6 7 0 1.547174 -1.025369 0.236487 7 7 0 -1.818831 2.733227 -0.392173 8 7 0 -3.501163 3.733169 0.724260 9 7 0 8.640343 0.951404 -1.672332 10 6 0 -1.551566 -0.213999 -0.138219 11 6 0 -0.886395 -1.566803 0.263278 12 6 0 -1.423459 0.801867 1.019792 13 6 0 -3.028293 -0.454898 -0.473745 14 6 0 -0.802938 -2.518184 -0.931501 15 6 0 0.476648 -1.387760 0.874397 16 6 0 -3.962203 -0.885176 0.468906 17 6 0 -3.505773 -0.253411 -1.770220 18 6 0 2.647601 -0.971231 1.061108 19 6 0 -5.297947 -1.106805 0.179769 20 6 0 -4.837867 -0.462825 -2.111786 21 6 0 -3.127360 2.640799 1.370097 22 6 0 2.399824 -1.308852 2.368513 23 6 0 -5.713306 -0.886414 -1.124686 24 6 0 3.942194 -0.567592 0.494659 25 6 0 -2.675515 3.740231 -0.346801 26 6 0 5.121648 -0.596134 1.253091 27 6 0 4.007550 -0.140636 -0.839278 28 6 0 6.330159 -0.206254 0.701559 29 6 0 5.211351 0.250887 -1.402128 30 6 0 6.381972 0.221134 -0.632897 31 6 0 7.627028 0.623685 -1.206340 32 1 0 -1.531039 -2.011384 1.027984 33 1 0 -0.364669 1.030351 1.166969 34 1 0 -1.837366 0.404577 1.946598 35 1 0 -0.144503 -2.104954 -1.696930 36 1 0 -1.792992 -2.678367 -1.366037 37 1 0 -0.405634 -3.485382 -0.613009 38 1 0 -1.054407 1.230731 -1.320753 39 1 0 -2.797409 0.069859 -2.524664 40 1 0 -5.986398 -1.439291 0.947408 41 1 0 -5.196562 -0.303447 -3.122338 42 1 0 -3.541989 2.262160 2.294081 43 1 0 3.082639 -1.341125 3.205489 44 1 0 -2.695536 4.502744 -1.113350 45 1 0 5.102664 -0.931980 2.284635 46 1 0 3.095840 -0.119947 -1.425693 47 1 0 7.237115 -0.232940 1.296021 48 1 0 5.251794 0.581257 -2.434670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432684 0.000000 3 F 8.741822 4.675482 0.000000 4 O 4.602956 4.267239 6.291518 0.000000 5 N 5.065151 3.602268 6.180960 2.932817 0.000000 6 N 2.560107 5.329197 8.708537 3.119299 4.802169 7 N 5.923240 4.725797 6.524354 2.776120 1.349364 8 N 7.145671 4.944600 6.338846 4.780481 2.188135 9 N 9.346871 12.839076 15.775456 9.535110 11.078661 10 C 3.854548 2.894600 5.668279 1.403671 2.473618 11 C 2.831475 3.093497 6.361548 2.389612 3.834599 12 C 3.662766 2.956699 6.379163 2.404758 1.447742 13 C 5.009918 2.369911 4.134969 2.417234 2.905932 14 C 3.915659 4.094624 6.378362 2.813354 5.019602 15 C 1.747746 4.142761 7.829400 3.017733 4.299699 16 C 5.223072 1.351011 3.588678 3.734103 3.459970 17 C 6.249384 3.613731 3.609994 2.744525 3.654435 18 C 2.535796 6.250717 9.964929 4.387511 5.647983 19 C 6.529319 2.332935 2.342915 4.864033 4.499288 20 C 7.394560 4.108449 2.353275 4.133119 4.651439 21 C 5.946701 3.789754 6.065028 4.199612 1.341273 22 C 1.711199 6.000743 10.140757 5.128631 5.859896 23 C 7.488704 3.588611 1.338691 4.990522 4.983257 24 C 3.976586 7.628523 11.122762 5.182874 6.602923 25 C 7.064432 5.350642 6.575791 4.015616 2.087523 26 C 4.701110 8.714803 12.425155 6.547424 7.725022 27 C 4.970870 8.057682 11.064637 4.905010 6.688828 28 C 6.075239 9.989728 13.528781 7.469771 8.744366 29 C 6.288261 9.419995 12.285301 6.074870 7.840393 30 C 6.762082 10.311608 13.470140 7.270904 8.800215 31 C 8.186766 11.701667 14.729317 8.496096 10.037677 32 H 2.769124 2.337695 6.065937 3.302334 4.099990 33 H 3.271449 3.889745 7.435385 2.588337 2.072547 34 H 3.395934 2.303301 6.348266 3.352709 2.058610 35 H 4.378572 4.951426 6.934977 2.524533 5.185750 36 H 4.785605 3.907388 5.443361 3.099036 5.164637 37 H 3.825305 4.602794 7.062299 3.843018 5.932344 38 H 5.198609 4.597105 6.384810 0.976462 2.440519 39 H 6.457117 4.490757 4.496051 2.322139 3.853687 40 H 6.932520 2.570383 2.607621 5.836781 5.200679 41 H 8.350053 5.192312 2.596309 4.753918 5.448803 42 H 5.850974 3.412642 6.090056 4.873476 2.130943 43 H 2.446807 6.810665 11.100099 6.172388 6.682422 44 H 7.999582 6.352467 7.067397 4.610144 3.128699 45 H 4.432395 8.685981 12.661082 7.041716 7.965042 46 H 4.899611 7.440495 10.142811 3.980833 6.039787 47 H 6.775535 10.845989 14.521417 8.507388 9.647210 48 H 7.111893 9.900017 12.406606 6.233193 8.151613 6 7 8 9 10 6 N 0.000000 7 N 5.084511 0.000000 8 N 6.954661 2.253119 0.000000 9 N 7.606857 10.686816 12.684559 0.000000 10 C 3.225046 2.970196 4.486082 10.372400 0.000000 11 C 2.493217 4.448518 5.927834 10.042246 1.560042 12 C 3.574495 2.424895 3.605097 10.418733 1.545763 13 C 4.665272 3.410805 4.381635 11.814032 1.533405 14 C 3.019225 5.375894 7.007238 10.087737 2.549315 15 C 1.297799 4.884256 6.486095 8.865858 2.552794 16 C 5.516060 4.292824 4.648320 12.914415 2.574927 17 C 5.491363 3.696592 4.702688 12.206117 2.546351 18 C 1.376179 5.981977 7.749331 6.861573 4.432244 19 C 6.845841 5.213176 5.191363 14.210645 3.864400 20 C 6.826389 4.720847 5.237968 13.559325 3.841438 21 C 6.047903 2.196904 1.322915 12.271482 3.592773 22 C 2.313636 6.461953 7.933926 7.770539 4.805819 23 C 7.388279 5.367058 5.445432 14.481185 4.329588 24 C 2.452006 6.698604 8.599582 5.392198 5.541387 25 C 6.393925 1.322884 1.352374 11.729588 4.116152 26 C 3.740934 7.871581 9.663094 4.830547 6.827412 27 C 2.827273 6.511967 8.592542 4.832112 5.603627 28 C 4.874852 8.731715 10.591244 3.508915 7.926341 29 C 4.211897 7.523662 9.620588 3.510231 6.895697 30 C 5.068025 8.580311 10.576040 2.591131 7.960847 31 C 6.462643 9.712739 11.714637 1.162478 9.278426 32 H 3.327776 4.960948 6.080586 10.932833 2.142672 33 H 2.957521 2.728607 4.163989 9.442358 2.158854 34 H 4.052695 3.300425 3.916868 11.098561 2.193349 35 H 2.786643 5.283348 7.156327 9.301369 2.825795 36 H 4.056747 5.498584 6.956650 11.050952 2.763861 37 H 3.253731 6.380987 7.967312 10.130989 3.498647 38 H 3.779313 1.924604 4.053503 9.705144 1.932045 39 H 5.262973 3.549460 4.946779 11.503294 2.706995 40 H 7.578354 6.047561 5.742868 15.050582 4.727331 41 H 7.568411 5.299458 5.827947 13.969148 4.711577 42 H 6.398525 3.226009 2.151714 12.878654 4.001153 43 H 3.357428 7.319011 8.674756 7.741893 5.824659 44 H 7.098076 2.102355 2.148974 11.892293 4.950476 45 H 4.104283 8.276844 9.910813 5.632042 7.117900 46 H 2.445608 5.776051 7.936577 5.652445 4.823362 47 H 5.841745 9.677722 11.461568 3.490392 8.904960 48 H 4.841542 7.667888 9.824848 3.492912 7.224391 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523343 2.526974 0.000000 14 C 1.529572 3.900683 3.069022 0.000000 15 C 1.504463 2.902759 3.869409 2.485250 0.000000 16 C 3.157134 3.097549 1.394962 3.822148 4.485578 17 C 3.566687 3.637830 1.396221 3.624633 4.913290 18 C 3.671562 4.440620 5.902384 4.274316 2.218421 19 C 4.436255 4.400037 2.450182 4.840663 5.823005 20 C 4.740656 4.802541 2.440860 4.679553 6.165781 21 C 4.893965 2.531337 3.604568 6.108634 5.428064 22 C 3.911239 4.570741 6.186446 4.755025 2.436640 23 C 5.068376 5.084473 2.796288 5.178002 6.524048 24 C 4.936318 5.562500 7.038337 5.324944 3.581464 25 C 5.633628 3.474077 4.211849 6.558672 6.141966 26 C 6.165915 6.696809 8.332073 6.600564 4.727167 27 C 5.215389 5.817242 7.052337 5.366753 4.118163 28 C 7.356755 7.825354 9.435241 7.674176 5.974062 29 C 6.577240 7.084488 8.321764 6.637840 5.503194 30 C 7.538502 7.999587 9.435859 7.695192 6.303438 31 C 8.912709 9.321948 10.734798 9.000623 7.713839 32 H 1.094529 2.815319 2.630514 2.150944 2.107915 33 H 2.798940 1.093116 3.463062 4.145813 2.576951 34 H 2.761204 1.090013 2.831088 4.230369 3.117169 35 H 2.163891 4.179224 3.540495 1.090952 2.740788 36 H 2.170751 4.235653 2.695546 1.093017 3.440418 37 H 2.163320 4.699202 4.010183 1.093050 2.718605 38 H 3.219251 2.407960 2.730383 3.777449 3.744236 39 H 3.755431 3.871271 2.129542 3.635114 4.939404 40 H 5.147264 5.084136 3.426236 5.618057 6.463664 41 H 5.624589 5.710977 3.426277 5.385977 7.023882 42 H 5.083040 2.871313 3.912435 6.384236 5.611315 43 H 4.945783 5.447440 7.187881 5.796366 3.496763 44 H 6.481319 4.457013 5.009794 7.273818 6.979392 45 H 6.352772 6.869958 8.599344 6.909104 4.857626 46 H 4.561164 5.220556 6.206722 4.603938 3.709168 47 H 8.296816 8.726549 10.419209 8.650240 6.871338 48 H 7.040628 7.519373 8.571970 6.966049 6.134245 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636838 6.811438 0.000000 19 C 1.384533 2.782557 7.995428 0.000000 20 C 2.757741 1.391041 8.146039 2.424377 0.000000 21 C 3.733846 4.287335 6.818534 4.491421 4.968081 22 C 6.653074 7.288288 1.372841 8.005442 8.554122 23 C 2.367677 2.385500 8.642317 1.386613 1.385708 24 C 7.910817 7.791059 1.469612 9.261215 9.159366 25 C 4.869839 4.320257 7.246768 5.536080 5.045455 26 C 9.122217 9.148238 2.509674 10.487172 10.513425 27 C 8.110651 7.571617 2.480084 9.410856 8.942286 28 C 10.317354 10.141867 3.778320 11.674592 11.519789 29 C 9.431093 8.739454 3.759510 10.714059 10.099494 30 C 10.461351 9.964247 4.270470 11.783224 11.337535 31 C 11.806498 11.181526 5.699103 13.113766 12.544877 32 H 2.737055 3.849674 4.306280 3.965769 4.815734 33 H 4.135068 4.487946 3.618191 5.466190 5.743632 34 H 2.891707 4.126895 4.774082 4.169122 5.121120 35 H 4.555605 3.838192 4.085088 5.574610 4.989624 36 H 3.359766 2.996230 5.340806 4.140535 3.838753 37 H 4.536607 4.625542 4.294865 5.497350 5.570176 38 H 4.016867 2.900671 4.922068 5.071811 4.220004 39 H 3.351164 1.084190 6.602254 3.866676 2.148881 40 H 2.152527 3.865917 8.647424 1.083412 3.410465 41 H 3.841755 2.165523 8.915045 3.399936 1.084103 42 H 3.662453 4.779953 7.091266 4.347830 5.340084 43 H 7.571432 8.327543 2.219110 8.913142 9.580147 44 H 5.756532 4.869186 7.952469 6.317574 5.499394 45 H 9.245046 9.539785 2.743337 10.612904 10.879465 46 H 7.347861 6.611945 2.666417 8.602736 7.970696 47 H 11.248745 11.171924 4.654449 12.614969 12.548752 48 H 9.771332 8.822309 4.627364 10.999176 10.148675 21 22 23 24 25 21 C 0.000000 22 C 6.866319 0.000000 23 C 5.035106 8.843289 0.000000 24 C 7.812731 2.537657 9.795540 0.000000 25 C 2.088218 7.656712 5.589197 7.940999 0.000000 26 C 8.862142 3.026626 11.096590 1.402549 9.064186 27 C 7.970236 3.773518 9.753598 1.402124 7.743838 28 C 9.899359 4.409307 12.200116 2.423994 9.888173 29 C 9.106647 4.955321 10.987199 2.424555 8.688607 30 C 10.014698 5.216016 12.155833 2.801069 9.721316 31 C 11.241158 6.621023 13.425780 4.229721 10.797873 32 H 4.930324 4.212156 4.836414 5.685530 6.023366 33 H 3.204257 3.815495 6.126466 4.642682 3.869750 34 H 2.645209 4.589948 5.111003 6.037926 4.133856 35 H 6.389544 4.861606 5.729211 4.885452 6.511149 36 H 6.128662 5.779459 4.317198 6.388265 6.558665 37 H 6.990751 4.636524 5.931933 5.352012 7.578437 38 H 3.677784 5.656136 5.121141 5.612103 3.142318 39 H 4.678437 7.270162 3.372959 7.412483 4.269611 40 H 4.999990 8.506778 2.161903 9.977063 6.282068 41 H 5.756054 9.426842 2.144175 9.832054 5.514582 42 H 1.081217 6.932734 5.129922 8.201122 3.147972 43 H 7.601873 1.080651 9.814571 2.947166 8.461400 44 H 3.133818 8.477069 6.176576 8.506083 1.081399 45 H 9.018560 2.730277 11.340668 2.164136 9.447438 46 H 7.359782 4.036575 8.847549 2.145799 7.026630 47 H 10.755752 5.070228 13.190915 3.407444 10.804869 48 H 9.430174 5.897187 11.140176 3.408207 8.785246 26 27 28 29 30 26 C 0.000000 27 C 2.413856 0.000000 28 C 1.384446 2.788010 0.000000 29 C 2.788490 1.385362 2.426152 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428652 32 H 6.805282 6.136965 8.072390 7.515527 8.387993 33 H 5.722984 4.951014 6.823967 6.188686 7.029333 34 H 7.064719 6.497800 8.284425 7.805254 8.616552 35 H 6.221858 4.672650 7.160940 5.858504 7.009832 36 H 7.681652 6.353254 8.739101 7.592276 8.704864 37 H 6.510063 5.542085 7.606029 6.792122 7.733709 38 H 6.935832 5.266486 7.790153 6.342431 7.536058 39 H 8.799230 7.013722 9.684898 8.089072 9.373511 40 H 11.144193 10.235123 12.380565 11.565751 12.578989 41 H 11.211400 9.484436 12.144831 10.563667 11.854744 42 H 9.182163 8.519795 10.299927 9.712267 10.545994 43 H 2.919662 4.319349 4.254877 5.319403 5.297118 44 H 9.628445 8.158888 10.340780 8.982235 10.048093 45 H 1.085005 3.403577 2.130622 3.873397 3.387963 46 H 3.392128 1.084216 3.872140 2.147896 3.397577 47 H 2.146847 3.872740 1.084742 3.408492 2.158280 48 H 3.873340 2.148150 3.408662 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788053 0.000000 33 H 8.346568 3.260658 0.000000 34 H 9.978165 2.602797 1.779958 0.000000 35 H 8.251233 3.058822 4.252121 4.736963 0.000000 36 H 9.983277 2.498964 4.712835 4.525490 1.776459 37 H 9.042130 2.476301 4.854055 4.871675 1.774444 38 H 8.703385 4.031756 2.589334 3.459932 3.477964 39 H 10.522052 4.307734 4.524260 4.585401 3.528862 40 H 13.936279 4.492661 6.144199 4.648946 6.446966 41 H 12.999041 5.794676 6.597299 6.122058 5.549820 42 H 11.818819 4.889795 3.589302 2.545015 6.822225 43 H 6.631454 5.145561 4.654395 5.370170 5.918749 44 H 11.027741 6.955230 4.763434 5.186011 7.107040 45 H 4.580329 6.837420 5.915374 7.075639 6.690403 46 H 4.597039 5.568311 4.474395 5.998666 3.809678 47 H 2.673509 8.950712 7.707119 9.120081 8.182327 48 H 2.674384 8.044786 6.687163 8.335641 6.072892 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978518 4.812850 0.000000 39 H 3.147064 4.691988 2.415592 0.000000 40 H 4.946917 6.145431 6.049637 4.949997 0.000000 41 H 4.506564 6.274904 4.770415 2.500501 4.298466 42 H 6.392515 7.163946 4.507652 5.346109 4.635666 43 H 6.816072 5.598822 6.649545 8.330696 9.346443 44 H 7.242015 8.324911 3.666387 4.653242 7.098188 45 H 7.995458 6.727373 7.455579 9.302913 11.180914 46 H 5.518130 4.924117 4.365764 5.997846 9.479416 47 H 9.726742 8.522581 8.816982 10.741554 13.283001 48 H 7.835568 7.201561 6.436676 8.065934 11.908737 41 42 43 44 45 41 H 0.000000 42 H 6.217519 0.000000 43 H 10.472026 7.596053 0.000000 44 H 5.778464 4.165007 9.283882 0.000000 45 H 11.649225 9.215891 2.257404 10.094278 0.000000 46 H 8.466180 7.973201 4.789498 7.416662 4.295727 47 H 13.195574 11.109038 4.704658 11.264516 2.453955 48 H 10.508269 10.125074 6.341307 8.960134 4.958222 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.481503 4.303774 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758295 0.0625714 0.0596921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5471948183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2303 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2919 1149. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000002523 -0.000001710 2 9 0.000000401 -0.000001882 -0.000000179 3 9 -0.000000215 0.000001121 0.000000320 4 8 -0.000000234 0.000001152 0.000000516 5 7 -0.000000132 -0.000000749 0.000002669 6 7 0.000000108 -0.000000162 -0.000001226 7 7 -0.000000109 0.000000240 0.000003012 8 7 -0.000000024 -0.000000989 0.000004564 9 7 -0.000000440 0.000001927 -0.000000549 10 6 -0.000000083 0.000000011 0.000000221 11 6 0.000000048 -0.000000280 -0.000001327 12 6 0.000000193 -0.000001114 0.000001112 13 6 -0.000000060 0.000000326 0.000000205 14 6 -0.000000076 0.000000870 -0.000002237 15 6 0.000000252 -0.000000867 -0.000001353 16 6 0.000000018 -0.000000583 -0.000000338 17 6 -0.000000250 0.000001569 0.000000600 18 6 0.000000191 -0.000000973 -0.000001408 19 6 0.000000088 -0.000000385 -0.000000026 20 6 -0.000000432 0.000001850 0.000000540 21 6 0.000000221 -0.000001496 0.000003211 22 6 0.000000486 -0.000002258 -0.000001594 23 6 -0.000000144 0.000000850 0.000000381 24 6 0.000000172 -0.000000354 -0.000001176 25 6 -0.000000194 0.000000312 0.000004164 26 6 0.000000206 -0.000001076 -0.000001466 27 6 -0.000000213 0.000000948 -0.000000763 28 6 0.000000103 -0.000000537 -0.000001137 29 6 -0.000000394 0.000001576 -0.000000723 30 6 -0.000000226 0.000000815 -0.000000831 31 6 0.000000105 0.000001560 -0.000000896 32 1 0.000000295 -0.000001088 -0.000001596 33 1 0.000000183 -0.000001168 0.000001171 34 1 0.000000365 -0.000001977 0.000000805 35 1 -0.000000241 0.000001629 -0.000001941 36 1 -0.000000137 0.000001254 -0.000002196 37 1 0.000000019 0.000000561 -0.000003252 38 1 -0.000000292 0.000001267 0.000001477 39 1 -0.000000475 0.000002345 0.000000659 40 1 0.000000246 -0.000001166 -0.000000221 41 1 -0.000000575 0.000002844 0.000000733 42 1 0.000000379 -0.000002358 0.000002884 43 1 0.000000648 -0.000003042 -0.000001812 44 1 -0.000000380 0.000000989 0.000004975 45 1 0.000000473 -0.000002081 -0.000001800 46 1 -0.000000259 0.000001516 -0.000000610 47 1 0.000000294 -0.000001027 -0.000001499 48 1 -0.000000462 0.000002603 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000045 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= 2.50D-11 DEPred=-2.66D-12 R=-9.41D+00 Trust test=-9.41D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.19934257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25370254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 -0.00000 -0.00000 3.30276 R2 3.23370 -0.00000 0.00000 0.00000 0.00000 3.23370 R3 2.55304 0.00000 0.00000 0.00000 0.00000 2.55304 R4 2.52976 -0.00000 0.00000 -0.00000 -0.00000 2.52976 R5 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R6 1.84525 0.00000 0.00000 0.00000 0.00000 1.84525 R7 2.54993 0.00000 0.00000 0.00000 0.00000 2.54993 R8 2.73584 0.00000 0.00000 -0.00000 -0.00000 2.73584 R9 2.53464 -0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45248 0.00000 0.00000 0.00000 0.00000 2.45249 R11 2.60060 -0.00000 0.00000 -0.00000 -0.00000 2.60060 R12 2.49989 0.00000 0.00000 0.00000 0.00000 2.49989 R13 2.49995 -0.00000 0.00000 -0.00000 -0.00000 2.49995 R14 2.55562 0.00000 0.00000 0.00000 0.00000 2.55562 R15 2.19677 -0.00000 0.00000 0.00000 0.00000 2.19677 R16 2.94805 -0.00000 0.00000 -0.00000 -0.00000 2.94805 R17 2.92107 -0.00000 0.00000 0.00000 0.00000 2.92107 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89047 -0.00000 0.00000 0.00000 0.00000 2.89047 R20 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R21 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06836 R22 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R23 2.05983 -0.00000 0.00000 -0.00000 -0.00000 2.05983 R24 2.63610 -0.00000 0.00000 0.00000 0.00000 2.63610 R25 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R28 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R29 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R30 2.62869 0.00000 0.00000 0.00000 0.00000 2.62869 R31 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.77716 0.00000 0.00000 0.00000 0.00000 2.77717 R34 2.62032 -0.00000 0.00000 0.00000 0.00000 2.62032 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61861 -0.00000 0.00000 -0.00000 -0.00000 2.61861 R37 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R38 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R39 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R42 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R43 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R44 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R45 2.61795 0.00000 0.00000 -0.00000 -0.00000 2.61795 R46 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R47 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R48 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R49 2.64761 0.00000 0.00000 0.00000 0.00000 2.64761 R50 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R51 2.69976 0.00000 0.00000 0.00000 0.00000 2.69976 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.87039 0.00000 0.00000 -0.00000 -0.00000 1.87039 A3 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 2.27443 0.00000 0.00000 -0.00000 -0.00000 2.27443 A6 1.95632 -0.00000 0.00000 -0.00000 -0.00000 1.95632 A7 1.79305 -0.00000 0.00000 -0.00000 -0.00000 1.79305 A8 1.79102 0.00000 0.00000 -0.00000 -0.00000 1.79102 A9 1.87366 -0.00000 0.00000 0.00000 0.00000 1.87366 A10 1.90494 -0.00000 0.00000 0.00000 0.00000 1.90494 A11 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A12 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91957 A13 1.90784 -0.00000 0.00000 -0.00000 -0.00000 1.90784 A14 1.92515 0.00000 0.00000 0.00000 0.00000 1.92515 A15 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A16 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A17 1.85554 0.00000 0.00000 -0.00000 -0.00000 1.85554 A18 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A19 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A20 1.87355 -0.00000 0.00000 0.00000 0.00000 1.87355 A21 1.94438 -0.00000 0.00000 0.00000 0.00000 1.94438 A22 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A23 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A24 1.89495 -0.00000 0.00000 -0.00000 -0.00000 1.89495 A25 1.94548 0.00000 0.00000 -0.00000 -0.00000 1.94548 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14759 0.00000 0.00000 -0.00000 -0.00000 2.14759 A28 2.10580 0.00000 0.00000 0.00000 0.00000 2.10581 A29 2.02978 -0.00000 0.00000 -0.00000 -0.00000 2.02978 A30 1.92344 0.00000 0.00000 -0.00000 -0.00000 1.92344 A31 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 A32 1.92049 -0.00000 0.00000 -0.00000 -0.00000 1.92049 A33 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A34 1.89676 -0.00000 0.00000 0.00000 0.00000 1.89677 A35 1.89168 0.00000 0.00000 0.00000 0.00000 1.89168 A36 1.98247 0.00000 0.00000 0.00000 0.00000 1.98247 A37 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A38 2.19064 0.00000 0.00000 -0.00000 -0.00000 2.19064 A39 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 A40 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A41 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A42 2.13385 -0.00000 0.00000 0.00000 0.00000 2.13385 A43 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 A44 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A45 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A46 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A47 2.20633 -0.00000 0.00000 -0.00000 -0.00000 2.20633 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11089 0.00000 0.00000 0.00000 0.00000 2.11089 A50 2.12350 0.00000 0.00000 -0.00000 -0.00000 2.12349 A51 2.06701 -0.00000 0.00000 -0.00000 -0.00000 2.06701 A52 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A53 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A54 1.92739 0.00000 0.00000 0.00000 0.00000 1.92739 A55 2.14396 -0.00000 0.00000 -0.00000 -0.00000 2.14396 A56 2.21181 -0.00000 0.00000 -0.00000 -0.00000 2.21181 A57 1.92222 -0.00000 0.00000 -0.00000 -0.00000 1.92222 A58 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12559 -0.00000 0.00000 -0.00000 -0.00000 2.12559 A64 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08448 A65 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 A66 2.00265 -0.00000 0.00000 0.00000 0.00000 2.00265 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15769 0.00000 0.00000 0.00000 0.00000 2.15769 A69 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A70 2.10098 -0.00000 0.00000 -0.00000 -0.00000 2.10098 A71 2.07281 -0.00000 0.00000 0.00000 0.00000 2.07281 A72 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A73 2.07279 0.00000 0.00000 -0.00000 -0.00000 2.07279 A74 2.10082 -0.00000 0.00000 0.00000 0.00000 2.10082 A75 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A76 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A77 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A78 2.09089 -0.00000 0.00000 -0.00000 -0.00000 2.09089 A79 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A80 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A81 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A82 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A83 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A84 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00656 -0.00000 0.00000 -0.00000 -0.00000 0.00655 D2 3.12414 -0.00000 0.00000 -0.00000 -0.00000 3.12413 D3 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D4 3.13354 0.00000 0.00000 -0.00001 -0.00001 3.13353 D5 -2.80512 -0.00000 0.00000 -0.00000 -0.00000 -2.80512 D6 -0.72511 0.00000 0.00000 -0.00001 -0.00001 -0.72512 D7 1.39698 0.00000 0.00000 -0.00000 -0.00000 1.39698 D8 3.10358 0.00000 0.00000 0.00000 0.00000 3.10358 D9 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D10 -0.98874 0.00000 0.00000 0.00001 0.00001 -0.98874 D11 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-0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D124 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.885200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706949 2.571202 2 9 0 -3.564557 -1.105279 1.741186 3 9 0 -7.000151 -1.093515 -1.430042 4 8 0 -0.861771 0.275448 -1.258458 5 7 0 -2.122274 2.034148 0.721324 6 7 0 1.547164 -1.025375 0.236493 7 7 0 -1.818807 2.733206 -0.392233 8 7 0 -3.501101 3.733196 0.724214 9 7 0 8.640315 0.951499 -1.672294 10 6 0 -1.551563 -0.214016 -0.138233 11 6 0 -0.886403 -1.566819 0.263284 12 6 0 -1.423437 0.801867 1.019761 13 6 0 -3.028295 -0.454907 -0.473744 14 6 0 -0.802953 -2.518219 -0.931481 15 6 0 0.476641 -1.387778 0.874401 16 6 0 -3.962203 -0.885158 0.468922 17 6 0 -3.505782 -0.253442 -1.770220 18 6 0 2.647593 -0.971248 1.061111 19 6 0 -5.297950 -1.106781 0.179798 20 6 0 -4.837880 -0.462852 -2.111772 21 6 0 -3.127304 2.640831 1.370063 22 6 0 2.399822 -1.308889 2.368512 23 6 0 -5.713316 -0.886413 -1.124658 24 6 0 3.942183 -0.567591 0.494667 25 6 0 -2.675474 3.740224 -0.346864 26 6 0 5.121654 -0.596233 1.253067 27 6 0 4.007516 -0.140516 -0.839234 28 6 0 6.330161 -0.206328 0.701544 29 6 0 5.211313 0.251031 -1.402076 30 6 0 6.381952 0.221182 -0.632874 31 6 0 7.627003 0.623758 -1.206310 32 1 0 -1.531052 -2.011383 1.027996 33 1 0 -0.364644 1.030341 1.166929 34 1 0 -1.837342 0.404594 1.946576 35 1 0 -0.144507 -2.105009 -1.696911 36 1 0 -1.793007 -2.678392 -1.366021 37 1 0 -0.405665 -3.485417 -0.612972 38 1 0 -1.054403 1.230689 -1.320797 39 1 0 -2.797420 0.069805 -2.524675 40 1 0 -5.986400 -1.439245 0.947448 41 1 0 -5.196581 -0.303492 -3.122325 42 1 0 -3.541923 2.262215 2.294061 43 1 0 3.082640 -1.341166 3.205486 44 1 0 -2.695496 4.502724 -1.113426 45 1 0 5.102686 -0.932181 2.284578 46 1 0 3.095793 -0.119754 -1.425625 47 1 0 7.237131 -0.233092 1.295980 48 1 0 5.251739 0.581496 -2.434588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602978 4.267239 6.291519 0.000000 5 N 5.065181 3.602263 6.180966 2.932820 0.000000 6 N 2.560107 5.329182 8.708534 3.119293 4.802137 7 N 5.923274 4.725790 6.524352 2.776119 1.349364 8 N 7.145698 4.944603 6.338873 4.780489 2.188135 9 N 9.346869 12.839045 15.775453 9.535090 11.078576 10 C 3.854564 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662794 2.956696 6.379165 2.404760 1.447742 13 C 5.009926 2.369911 4.134969 2.417234 2.905935 14 C 3.915643 4.094632 6.378370 2.813352 5.019603 15 C 1.747745 4.142753 7.829397 3.017740 4.299694 16 C 5.223073 1.351011 3.588677 3.734104 3.459971 17 C 6.249391 3.613731 3.609994 2.744526 3.654443 18 C 2.535796 6.250702 9.964926 4.387514 5.647964 19 C 6.529316 2.332935 2.342914 4.864034 4.499289 20 C 7.394563 4.108449 2.353275 4.133120 4.651447 21 C 5.946726 3.789758 6.065053 4.199620 1.341273 22 C 1.711199 6.000734 10.140754 5.128648 5.859905 23 C 7.488703 3.588611 1.338691 4.990523 4.983263 24 C 3.976586 7.628503 11.122759 5.182869 6.602882 25 C 7.064465 5.350637 6.575800 4.015620 2.087523 26 C 4.701109 8.714795 12.425157 6.547439 7.725034 27 C 4.970868 8.057644 11.064628 4.904970 6.688709 28 C 6.075238 9.989715 13.528783 7.469779 8.744357 29 C 6.288259 9.419956 12.285293 6.074830 7.840269 30 C 6.762080 10.311581 13.470136 7.270888 8.800145 31 C 8.186764 11.701637 14.729314 8.496076 10.037598 32 H 2.769121 2.337693 6.065927 3.302333 4.099989 33 H 3.271485 3.889741 7.435386 2.588339 2.072548 34 H 3.395957 2.303296 6.348265 3.352709 2.058610 35 H 4.378553 4.951436 6.934997 2.524536 5.185754 36 H 4.785594 3.907405 5.443371 3.099023 5.164636 37 H 3.825278 4.602795 7.062297 3.843018 5.932343 38 H 5.198640 4.597103 6.384808 0.976462 2.440523 39 H 6.457127 4.490757 4.496052 2.322140 3.853696 40 H 6.932515 2.570385 2.607619 5.836782 5.200679 41 H 8.350056 5.192312 2.596309 4.753919 5.448813 42 H 5.850992 3.412652 6.090091 4.873484 2.130943 43 H 2.446808 6.810656 11.100095 6.172407 6.682435 44 H 7.999616 6.352461 7.067403 4.610145 3.128698 45 H 4.432394 8.685986 12.661086 7.041748 7.965107 46 H 4.899608 7.440445 10.142796 3.980759 6.039611 47 H 6.775535 10.845985 14.521423 8.507407 9.647231 48 H 7.111891 9.899969 12.406594 6.233133 8.151445 6 7 8 9 10 6 N 0.000000 7 N 5.084485 0.000000 8 N 6.954628 2.253120 0.000000 9 N 7.606858 10.686733 12.684442 0.000000 10 C 3.225033 2.970194 4.486089 10.372374 0.000000 11 C 2.493217 4.448516 5.927837 10.042248 1.560041 12 C 3.574465 2.424895 3.605097 10.418669 1.545763 13 C 4.665265 3.410802 4.381650 11.814015 1.533405 14 C 3.019238 5.375892 7.007248 10.087767 2.549316 15 C 1.297800 4.884256 6.486090 8.865859 2.552794 16 C 5.516050 4.292819 4.648332 12.914394 2.574928 17 C 5.491361 3.696593 4.702713 12.206111 2.546351 18 C 1.376179 5.981966 7.749305 6.861572 4.432239 19 C 6.845833 5.213171 5.191381 14.210629 3.864400 20 C 6.826388 4.720848 5.237998 13.559324 3.841439 21 C 6.047868 2.196904 1.322915 12.271375 3.592780 22 C 2.313636 6.461972 7.933929 7.770536 4.805826 23 C 7.388276 5.367056 5.445458 14.481179 4.329588 24 C 2.452006 6.698571 8.599531 5.392198 5.541374 25 C 6.393897 1.322885 1.352374 11.729486 4.116153 26 C 3.740931 7.871605 9.663102 4.830547 6.827418 27 C 2.827277 6.511845 8.592400 4.832112 5.603585 28 C 4.874850 8.731717 10.591226 3.508915 7.926340 29 C 4.211900 7.523533 9.620433 3.510232 6.895655 30 C 5.068025 8.580245 10.575947 2.591131 7.960825 31 C 6.462643 9.712662 11.714530 1.162479 9.278401 32 H 3.327778 4.960945 6.080589 10.932838 2.142671 33 H 2.957481 2.728611 4.163986 9.442282 2.158854 34 H 4.052664 3.300425 3.916867 11.098496 2.193348 35 H 2.786649 5.283350 7.156341 9.301394 2.825799 36 H 4.056754 5.498575 6.956661 11.050978 2.763858 37 H 3.253758 6.380985 7.967319 10.131049 3.498646 38 H 3.779303 1.924604 4.053510 9.705105 1.932045 39 H 5.262973 3.549465 4.946805 11.503291 2.706994 40 H 7.578347 6.047556 5.742882 15.050565 4.727332 41 H 7.568413 5.299462 5.827981 13.969154 4.711578 42 H 6.398488 3.226009 2.151713 12.878542 4.001163 43 H 3.357429 7.319034 8.674762 7.741886 5.824668 44 H 7.098050 2.102355 2.148975 11.892188 4.950476 45 H 4.104275 8.276922 9.910884 5.632043 7.117922 46 H 2.445616 5.775861 7.936375 5.652446 4.823296 47 H 5.841742 9.677758 11.461587 3.490391 8.904970 48 H 4.841548 7.667704 9.824635 3.492913 7.224335 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069027 0.000000 15 C 1.504463 2.902752 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822156 4.485574 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440600 5.902380 4.274319 2.218421 19 C 4.436254 4.400037 2.450182 4.840671 5.823000 20 C 4.740654 4.802545 2.440861 4.679558 6.165781 21 C 4.893967 2.531337 3.604584 6.108643 5.428057 22 C 3.911239 4.570747 6.186449 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178009 6.524046 24 C 4.936318 5.562465 7.038329 5.324956 3.581464 25 C 5.633628 3.474076 4.211853 6.558676 6.141965 26 C 6.165911 6.696815 8.332077 6.600549 4.727164 27 C 5.215394 5.817147 7.052309 5.366805 4.118166 28 C 7.356752 7.825344 9.435241 7.674172 5.974061 29 C 6.577244 7.084393 8.321735 6.637891 5.503196 30 C 7.538503 7.999531 9.435844 7.695215 6.303438 31 C 8.912711 9.321887 10.734782 9.000650 7.713839 32 H 1.094529 2.815319 2.630508 2.150945 2.107915 33 H 2.798937 1.093116 3.463063 4.145807 2.576943 34 H 2.761200 1.090013 2.831087 4.230367 3.117158 35 H 2.163891 4.179222 3.540509 1.090952 2.740783 36 H 2.170751 4.235651 2.695548 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777447 3.744244 39 H 3.755428 3.871275 2.129541 3.635111 4.939407 40 H 5.147263 5.084136 3.426236 5.618067 6.463659 41 H 5.624587 5.710981 3.426277 5.385980 7.023884 42 H 5.083044 2.871313 3.912456 6.384248 5.611304 43 H 4.945783 5.447450 7.187886 5.796359 3.496764 44 H 6.481318 4.457013 5.009795 7.273820 6.979392 45 H 6.352762 6.870005 8.599359 6.909061 4.857619 46 H 4.561173 5.220416 6.206678 4.604024 3.709173 47 H 8.296813 8.726562 10.419217 8.650222 6.871336 48 H 7.040637 7.519247 8.571931 6.966122 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636829 6.811439 0.000000 19 C 1.384532 2.782557 7.995420 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733861 4.287358 6.818505 4.491440 4.968108 22 C 6.653071 7.288294 1.372841 8.005437 8.554126 23 C 2.367677 2.385499 8.642313 1.386613 1.385708 24 C 7.910804 7.791058 1.469613 9.261205 9.159367 25 C 4.869840 4.320269 7.246752 5.536083 5.045469 26 C 9.122216 9.148247 2.509674 10.487169 10.513432 27 C 8.110622 7.571601 2.480084 9.410834 8.942275 28 C 10.317348 10.141874 3.778319 11.674588 11.519796 29 C 9.431063 8.739437 3.759510 10.714037 10.099484 30 C 10.461333 9.964241 4.270470 11.783210 11.337534 31 C 11.806478 11.181519 5.699102 13.113751 12.544875 32 H 2.737049 3.849665 4.306280 3.965762 4.815725 33 H 4.135067 4.487949 3.618167 5.466189 5.743635 34 H 2.891704 4.126896 4.774059 4.169120 5.121121 35 H 4.555620 3.838209 4.085085 5.574628 4.989644 36 H 3.359780 2.996224 5.340808 4.140549 3.838752 37 H 4.536607 4.625539 4.294879 5.497349 5.570173 38 H 4.016865 2.900670 4.922071 5.071808 4.220002 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647414 1.083412 3.410465 41 H 3.841755 2.165524 8.915049 3.399936 1.084103 42 H 3.662475 4.779981 7.091231 4.347858 5.340118 43 H 7.571429 8.327550 2.219110 8.913137 9.580151 44 H 5.756530 4.869195 7.952457 6.317573 5.499404 45 H 9.245055 9.539801 2.743334 10.612908 10.879477 46 H 7.347820 6.611915 2.666417 8.602705 7.970677 47 H 11.248747 11.171937 4.654450 12.614970 12.548763 48 H 9.771294 8.822284 4.627365 10.999147 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035130 8.843288 0.000000 24 C 7.812678 2.537656 9.795536 0.000000 25 C 2.088218 7.656726 5.589205 7.940959 0.000000 26 C 8.862144 3.026627 11.096592 1.402549 9.064207 27 C 7.970103 3.773515 9.753584 1.402124 7.743703 28 C 9.899338 4.409307 12.200117 2.423994 9.888170 29 C 9.106505 4.955317 10.987186 2.424555 8.688461 30 C 10.014610 5.216014 12.155827 2.801068 9.721236 31 C 11.241059 6.621020 13.425773 4.229720 10.797780 32 H 4.930327 4.212155 4.836404 5.685532 6.023365 33 H 3.204252 3.815505 6.126468 4.642638 3.869750 34 H 2.645208 4.589948 5.111002 6.037888 4.133855 35 H 6.389555 4.861593 5.729231 4.885458 6.511158 36 H 6.128674 5.779454 4.317207 6.388273 6.558664 37 H 6.990756 4.636516 5.931931 5.352042 7.578439 38 H 3.677791 5.656159 5.121138 5.612093 3.142322 39 H 4.678460 7.270172 3.372959 7.412486 4.269627 40 H 5.000006 8.506770 2.161902 9.977051 6.282068 41 H 5.756083 9.426848 2.144175 9.832059 5.514599 42 H 1.081217 6.932724 5.129955 8.201064 3.147972 43 H 7.601874 1.080651 9.814570 2.947164 8.461418 44 H 3.133818 8.477087 6.176581 8.506046 1.081399 45 H 9.018620 2.730280 11.340674 2.164134 9.447520 46 H 7.359595 4.036570 8.847528 2.145799 7.026428 47 H 10.755763 5.070229 13.190921 3.407445 10.804903 48 H 9.429985 5.897183 11.140158 3.408207 8.785037 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426153 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136972 8.072389 7.515534 8.387995 33 H 5.722992 4.950897 6.823954 6.188571 7.029266 34 H 7.064718 6.497711 8.284409 7.805164 8.616496 35 H 6.221835 4.672701 7.160929 5.858554 7.009850 36 H 7.681637 6.353297 8.739095 7.592319 8.704883 37 H 6.510050 5.542177 7.606033 6.792214 7.733759 38 H 6.935857 5.266416 7.790165 6.342360 7.536028 39 H 8.799243 7.013708 9.684909 8.089059 9.373510 40 H 11.144189 10.235101 12.380558 11.565728 12.578973 41 H 11.211411 9.484433 12.144842 10.563664 11.854749 42 H 9.182154 8.519664 10.299896 9.712127 10.545902 43 H 2.919665 4.319342 4.254877 5.319395 5.297112 44 H 9.628472 8.158751 10.340781 8.982084 10.048014 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346496 3.260659 0.000000 34 H 9.978104 2.602796 1.779958 0.000000 35 H 8.251256 3.058822 4.252113 4.736961 0.000000 36 H 9.983300 2.498968 4.712829 4.525491 1.776459 37 H 9.042186 2.476298 4.854050 4.871670 1.774445 38 H 8.703349 4.031755 2.589340 3.459935 3.477967 39 H 10.522050 4.307726 4.524264 4.585402 3.528875 40 H 13.936262 4.492655 6.144198 4.648944 6.446983 41 H 12.999046 5.794666 6.597304 6.122060 5.549840 42 H 11.818715 4.889801 3.589295 2.545014 6.822239 43 H 6.631448 5.145561 4.654410 5.370173 5.918735 44 H 11.027646 6.955228 4.763436 5.186010 7.107048 45 H 4.580330 6.837409 5.915432 7.075677 6.690353 46 H 4.597039 5.568322 4.474224 5.998542 3.809774 47 H 2.673508 8.950708 7.707134 9.120087 8.182301 48 H 2.674384 8.044798 6.687014 8.335525 6.072969 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978504 4.812851 0.000000 39 H 3.147049 4.691983 2.415591 0.000000 40 H 4.946936 6.145432 6.049634 4.949997 0.000000 41 H 4.506559 6.274900 4.770414 2.500502 4.298465 42 H 6.392535 7.163953 4.507659 5.346135 4.635693 43 H 6.816067 5.598812 6.649571 8.330707 9.346434 44 H 7.242010 8.324913 3.666388 4.653255 7.098186 45 H 7.995418 6.727314 7.455635 9.302934 11.180915 46 H 5.518201 4.924257 4.365640 5.997817 9.479386 47 H 9.726723 8.522562 8.817013 10.741572 13.282999 48 H 7.835633 7.201687 6.436569 8.065910 11.908709 41 42 43 44 45 41 H 0.000000 42 H 6.217554 0.000000 43 H 10.472032 7.596044 0.000000 44 H 5.778478 4.165006 9.283905 0.000000 45 H 11.649238 9.215938 2.257416 10.094368 0.000000 46 H 8.466169 7.973024 4.789489 7.416454 4.295726 47 H 13.195589 11.109038 4.704662 11.264558 2.453958 48 H 10.508262 10.124891 6.341298 8.959913 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303775 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758286 0.0625718 0.0596922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.5479375133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-107420.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2305 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2621. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3487 3059. Error on total polarization charges = 0.00893 SCF Done: E(RPBE1PBE) = -1793.74760537 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002543 -0.000001626 2 9 0.000000236 -0.000001875 -0.000000411 3 9 -0.000000444 0.000001089 0.000000221 4 8 -0.000000406 0.000001323 0.000000604 5 7 0.000000577 -0.000000782 0.000002420 6 7 -0.000000220 -0.000000390 -0.000000886 7 7 -0.000000995 0.000000323 0.000003318 8 7 -0.000000056 -0.000000816 0.000003825 9 7 -0.000000498 0.000001865 -0.000000566 10 6 -0.000000065 0.000000036 0.000000289 11 6 0.000000329 -0.000000287 -0.000001406 12 6 0.000000140 -0.000001154 0.000001012 13 6 0.000000038 0.000000331 0.000000300 14 6 -0.000000124 0.000001036 -0.000002086 15 6 0.000000353 -0.000000736 -0.000001706 16 6 0.000000608 -0.000000564 0.000000308 17 6 -0.000000420 0.000001638 0.000000278 18 6 0.000000641 -0.000000862 -0.000001223 19 6 -0.000000455 -0.000000457 -0.000000312 20 6 -0.000000246 0.000001907 0.000000417 21 6 0.000000164 -0.000001673 0.000003227 22 6 0.000000340 -0.000002229 -0.000001900 23 6 0.000000090 0.000000862 0.000000545 24 6 -0.000000071 -0.000000444 -0.000001304 25 6 0.000000310 0.000000493 0.000004220 26 6 0.000000204 -0.000000933 -0.000001652 27 6 -0.000000027 0.000000888 -0.000000560 28 6 0.000000038 -0.000000349 -0.000001712 29 6 -0.000000057 0.000001502 -0.000000480 30 6 -0.000000169 0.000000797 -0.000000831 31 6 -0.000000218 0.000001513 -0.000000685 32 1 0.000000275 -0.000001204 -0.000001556 33 1 0.000000198 -0.000001156 0.000001123 34 1 0.000000342 -0.000002011 0.000000934 35 1 -0.000000242 0.000001613 -0.000001971 36 1 -0.000000231 0.000001188 -0.000002261 37 1 0.000000085 0.000000516 -0.000003319 38 1 -0.000000242 0.000001091 0.000001573 39 1 -0.000000509 0.000002375 0.000000641 40 1 0.000000312 -0.000001182 -0.000000113 41 1 -0.000000518 0.000002846 0.000000837 42 1 0.000000254 -0.000002498 0.000003207 43 1 0.000000653 -0.000003028 -0.000001765 44 1 -0.000000479 0.000001011 0.000005082 45 1 0.000000470 -0.000002074 -0.000001636 46 1 -0.000000284 0.000001492 -0.000000677 47 1 0.000000206 -0.000001016 -0.000001457 48 1 -0.000000479 0.000002528 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005082 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000104 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= -1.50D-11 DEPred=-2.89D-11 R= 5.20D-01 Trust test= 5.20D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00125 0.00193 0.00303 0.00372 0.00568 Eigenvalues --- 0.00579 0.00972 0.01257 0.01502 0.01591 Eigenvalues --- 0.01825 0.01944 0.01986 0.02073 0.02082 Eigenvalues --- 0.02136 0.02147 0.02165 0.02177 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02239 0.02251 Eigenvalues --- 0.02261 0.02273 0.02278 0.02310 0.02476 Eigenvalues --- 0.02519 0.02636 0.02896 0.03269 0.03883 Eigenvalues --- 0.04858 0.04957 0.05346 0.05583 0.05631 Eigenvalues --- 0.05705 0.05883 0.06466 0.06488 0.06662 Eigenvalues --- 0.07414 0.08190 0.08267 0.09364 0.12407 Eigenvalues --- 0.14544 0.14722 0.15784 0.15973 0.16001 Eigenvalues --- 0.16004 0.16004 0.16007 0.16009 0.16025 Eigenvalues --- 0.16075 0.16082 0.16135 0.16965 0.17215 Eigenvalues --- 0.17729 0.18937 0.20324 0.21995 0.22371 Eigenvalues --- 0.22771 0.23180 0.23470 0.23928 0.24302 Eigenvalues --- 0.24489 0.24745 0.24957 0.25011 0.25131 Eigenvalues --- 0.25204 0.25726 0.25833 0.26669 0.27415 Eigenvalues --- 0.28602 0.28822 0.29624 0.30437 0.31331 Eigenvalues --- 0.32511 0.32973 0.34152 0.34451 0.34490 Eigenvalues --- 0.34553 0.34642 0.34815 0.35148 0.35398 Eigenvalues --- 0.35419 0.35448 0.35456 0.35516 0.35553 Eigenvalues --- 0.35602 0.35633 0.35840 0.35983 0.36013 Eigenvalues --- 0.36461 0.41410 0.42281 0.42497 0.42735 Eigenvalues --- 0.42992 0.44945 0.45097 0.45815 0.46367 Eigenvalues --- 0.46772 0.47358 0.47612 0.47716 0.47908 Eigenvalues --- 0.48819 0.49013 0.49189 0.50184 0.52855 Eigenvalues --- 0.53553 0.54401 0.56049 0.57068 0.61329 Eigenvalues --- 0.64369 0.66082 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.30124835D-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: 0.37556 0.62444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30276 0.00000 0.00000 0.00000 0.00000 3.30276 R2 3.23370 -0.00000 -0.00000 -0.00000 -0.00000 3.23370 R3 2.55304 -0.00000 -0.00000 0.00000 0.00000 2.55304 R4 2.52976 0.00000 0.00000 0.00000 0.00000 2.52976 R5 2.65255 -0.00000 -0.00000 0.00000 -0.00000 2.65255 R6 1.84525 -0.00000 -0.00000 -0.00000 -0.00000 1.84525 R7 2.54993 -0.00000 -0.00000 0.00000 -0.00000 2.54993 R8 2.73584 0.00000 0.00000 0.00000 0.00000 2.73584 R9 2.53464 0.00000 0.00000 -0.00000 -0.00000 2.53464 R10 2.45249 -0.00000 -0.00000 -0.00000 -0.00000 2.45248 R11 2.60060 0.00000 0.00000 -0.00000 0.00000 2.60060 R12 2.49989 -0.00000 -0.00000 -0.00000 -0.00000 2.49989 R13 2.49995 0.00000 0.00000 0.00000 0.00000 2.49995 R14 2.55562 -0.00000 -0.00000 -0.00000 -0.00000 2.55562 R15 2.19677 -0.00000 -0.00000 -0.00000 -0.00000 2.19677 R16 2.94805 0.00000 0.00000 -0.00000 0.00000 2.94805 R17 2.92107 -0.00000 -0.00000 -0.00000 -0.00000 2.92107 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89047 -0.00000 -0.00000 -0.00000 -0.00000 2.89047 R20 2.84302 -0.00000 -0.00000 -0.00000 -0.00000 2.84302 R21 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 R22 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R23 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R24 2.63610 0.00000 -0.00000 -0.00000 -0.00000 2.63610 R25 2.63847 0.00000 0.00000 0.00000 0.00000 2.63848 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R28 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R29 2.61639 0.00000 0.00000 0.00000 0.00000 2.61639 R30 2.62869 -0.00000 -0.00000 -0.00000 -0.00000 2.62869 R31 2.04882 0.00000 -0.00000 0.00000 0.00000 2.04882 R32 2.59429 -0.00000 -0.00000 -0.00000 -0.00000 2.59429 R33 2.77717 -0.00000 -0.00000 -0.00000 -0.00000 2.77716 R34 2.62032 -0.00000 -0.00000 -0.00000 -0.00000 2.62032 R35 2.04735 0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61861 0.00000 0.00000 0.00000 0.00000 2.61861 R37 2.04866 -0.00000 -0.00000 -0.00000 -0.00000 2.04866 R38 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R39 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R40 2.65043 -0.00000 0.00000 -0.00000 -0.00000 2.65043 R41 2.64963 -0.00000 -0.00000 -0.00000 -0.00000 2.64963 R42 2.04355 -0.00000 -0.00000 0.00000 -0.00000 2.04355 R43 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R44 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R45 2.61795 -0.00000 0.00000 0.00000 0.00000 2.61795 R46 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R47 2.64974 -0.00000 -0.00000 -0.00000 -0.00000 2.64974 R48 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R49 2.64761 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 D117 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D118 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D119 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D120 -0.00279 0.00000 0.00000 -0.00000 0.00000 -0.00279 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D124 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 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=-5.159910D-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) 1.7477 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7112 -DE/DX = 0.0 ! ! R3 R(2,16) 1.351 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3387 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4037 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3494 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4477 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3413 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2978 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3762 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3229 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3229 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3524 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1625 -DE/DX = 0.0 ! ! R16 R(10,11) 1.56 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5458 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5334 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5296 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5045 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0945 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.395 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3962 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3845 -DE/DX = 0.0 ! ! R30 R(17,20) 1.391 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3866 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3857 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4025 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4021 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0814 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0842 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4022 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4011 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4287 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5632 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1653 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1669 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4714 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3155 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.089 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7341 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6178 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3528 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1451 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6966 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9835 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3115 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3028 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1984 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.808 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3146 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9916 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.9796 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3463 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4049 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.5056 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5901 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5727 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4676 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2388 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0478 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6537 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2979 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2049 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6262 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0358 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8606 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6766 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3852 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5874 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8821 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5145 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3128 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0349 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6523 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2604 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7581 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9796 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6236 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9627 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4133 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3878 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9448 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6673 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4308 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5742 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.995 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4312 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8399 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7274 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1353 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7479 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1164 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5529 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4769 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9702 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7874 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4321 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7804 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7431 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6296 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6266 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8582 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3774 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7632 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8696 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7623 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3679 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8167 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3051 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8779 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7991 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3412 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8597 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8754 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0058 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1187 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9702 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9816 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3756 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9998 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2509 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5381 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.7214 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5458 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.0413 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.8218 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0455 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.6508 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.8188 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.1062 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.5994 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.9311 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.8561 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3459 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9275 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.8244 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.594 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3868 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9361 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1898 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5953 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2708 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9829 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4737 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9648 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4707 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8238 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.5484 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5695 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.0374 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1844 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.0665 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3265 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.5737 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.3084 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9153 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.99 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.4397 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.8149 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.4817 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 65.0887 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.2866 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.8354 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.265 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.3598 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.1081 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.1881 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.8429 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.8609 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2051 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.091 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5072 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9291 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6635 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1924 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.3713 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6368 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.62 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9437 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7907 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.3749 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.1743 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.8462 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.6047 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.408 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.0429 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0261 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.987 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6897 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2712 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9416 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4299 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2185 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2932 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8384 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1671 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1233 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8712 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0256 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9641 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4755 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.463 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0957 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6706 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8621 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0958 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.7409 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.2904 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.5018 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.4669 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9996 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0897 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0051 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9158 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9538 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1363 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1068 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8032 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7271 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6788 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2418 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3523 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7758 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1111 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1939 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9192 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1252 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9317 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4754 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3312 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0301 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9017 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9153 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0166 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0428 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9669 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7646 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1596 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.09 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.986 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9778 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747954 -1.706949 2.571202 2 9 0 -3.564557 -1.105279 1.741186 3 9 0 -7.000151 -1.093515 -1.430042 4 8 0 -0.861771 0.275448 -1.258458 5 7 0 -2.122274 2.034148 0.721324 6 7 0 1.547164 -1.025375 0.236493 7 7 0 -1.818807 2.733206 -0.392233 8 7 0 -3.501101 3.733196 0.724214 9 7 0 8.640315 0.951499 -1.672294 10 6 0 -1.551563 -0.214016 -0.138233 11 6 0 -0.886403 -1.566819 0.263284 12 6 0 -1.423437 0.801867 1.019761 13 6 0 -3.028295 -0.454907 -0.473744 14 6 0 -0.802953 -2.518219 -0.931481 15 6 0 0.476641 -1.387778 0.874401 16 6 0 -3.962203 -0.885158 0.468922 17 6 0 -3.505782 -0.253442 -1.770220 18 6 0 2.647593 -0.971248 1.061111 19 6 0 -5.297950 -1.106781 0.179798 20 6 0 -4.837880 -0.462852 -2.111772 21 6 0 -3.127304 2.640831 1.370063 22 6 0 2.399822 -1.308889 2.368512 23 6 0 -5.713316 -0.886413 -1.124658 24 6 0 3.942183 -0.567591 0.494667 25 6 0 -2.675474 3.740224 -0.346864 26 6 0 5.121654 -0.596233 1.253067 27 6 0 4.007516 -0.140516 -0.839234 28 6 0 6.330161 -0.206328 0.701544 29 6 0 5.211313 0.251031 -1.402076 30 6 0 6.381952 0.221182 -0.632874 31 6 0 7.627003 0.623758 -1.206310 32 1 0 -1.531052 -2.011383 1.027996 33 1 0 -0.364644 1.030341 1.166929 34 1 0 -1.837342 0.404594 1.946576 35 1 0 -0.144507 -2.105009 -1.696911 36 1 0 -1.793007 -2.678392 -1.366021 37 1 0 -0.405665 -3.485417 -0.612972 38 1 0 -1.054403 1.230689 -1.320797 39 1 0 -2.797420 0.069805 -2.524675 40 1 0 -5.986400 -1.439245 0.947448 41 1 0 -5.196581 -0.303492 -3.122325 42 1 0 -3.541923 2.262215 2.294061 43 1 0 3.082640 -1.341166 3.205486 44 1 0 -2.695496 4.502724 -1.113426 45 1 0 5.102686 -0.932181 2.284578 46 1 0 3.095793 -0.119754 -1.425625 47 1 0 7.237131 -0.233092 1.295980 48 1 0 5.251739 0.581496 -2.434588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432683 0.000000 3 F 8.741818 4.675482 0.000000 4 O 4.602978 4.267239 6.291519 0.000000 5 N 5.065181 3.602263 6.180966 2.932820 0.000000 6 N 2.560107 5.329182 8.708534 3.119293 4.802137 7 N 5.923274 4.725790 6.524352 2.776119 1.349364 8 N 7.145698 4.944603 6.338873 4.780489 2.188135 9 N 9.346869 12.839045 15.775453 9.535090 11.078576 10 C 3.854564 2.894600 5.668279 1.403671 2.473619 11 C 2.831474 3.093497 6.361547 2.389613 3.834598 12 C 3.662794 2.956696 6.379165 2.404760 1.447742 13 C 5.009926 2.369911 4.134969 2.417234 2.905935 14 C 3.915643 4.094632 6.378370 2.813352 5.019603 15 C 1.747745 4.142753 7.829397 3.017740 4.299694 16 C 5.223073 1.351011 3.588677 3.734104 3.459971 17 C 6.249391 3.613731 3.609994 2.744526 3.654443 18 C 2.535796 6.250702 9.964926 4.387514 5.647964 19 C 6.529316 2.332935 2.342914 4.864034 4.499289 20 C 7.394563 4.108449 2.353275 4.133120 4.651447 21 C 5.946726 3.789758 6.065053 4.199620 1.341273 22 C 1.711199 6.000734 10.140754 5.128648 5.859905 23 C 7.488703 3.588611 1.338691 4.990523 4.983263 24 C 3.976586 7.628503 11.122759 5.182869 6.602882 25 C 7.064465 5.350637 6.575800 4.015620 2.087523 26 C 4.701109 8.714795 12.425157 6.547439 7.725034 27 C 4.970868 8.057644 11.064628 4.904970 6.688709 28 C 6.075238 9.989715 13.528783 7.469779 8.744357 29 C 6.288259 9.419956 12.285293 6.074830 7.840269 30 C 6.762080 10.311581 13.470136 7.270888 8.800145 31 C 8.186764 11.701637 14.729314 8.496076 10.037598 32 H 2.769121 2.337693 6.065927 3.302333 4.099989 33 H 3.271485 3.889741 7.435386 2.588339 2.072548 34 H 3.395957 2.303296 6.348265 3.352709 2.058610 35 H 4.378553 4.951436 6.934997 2.524536 5.185754 36 H 4.785594 3.907405 5.443371 3.099023 5.164636 37 H 3.825278 4.602795 7.062297 3.843018 5.932343 38 H 5.198640 4.597103 6.384808 0.976462 2.440523 39 H 6.457127 4.490757 4.496052 2.322140 3.853696 40 H 6.932515 2.570385 2.607619 5.836782 5.200679 41 H 8.350056 5.192312 2.596309 4.753919 5.448813 42 H 5.850992 3.412652 6.090091 4.873484 2.130943 43 H 2.446808 6.810656 11.100095 6.172407 6.682435 44 H 7.999616 6.352461 7.067403 4.610145 3.128698 45 H 4.432394 8.685986 12.661086 7.041748 7.965107 46 H 4.899608 7.440445 10.142796 3.980759 6.039611 47 H 6.775535 10.845985 14.521423 8.507407 9.647231 48 H 7.111891 9.899969 12.406594 6.233133 8.151445 6 7 8 9 10 6 N 0.000000 7 N 5.084485 0.000000 8 N 6.954628 2.253120 0.000000 9 N 7.606858 10.686733 12.684442 0.000000 10 C 3.225033 2.970194 4.486089 10.372374 0.000000 11 C 2.493217 4.448516 5.927837 10.042248 1.560041 12 C 3.574465 2.424895 3.605097 10.418669 1.545763 13 C 4.665265 3.410802 4.381650 11.814015 1.533405 14 C 3.019238 5.375892 7.007248 10.087767 2.549316 15 C 1.297800 4.884256 6.486090 8.865859 2.552794 16 C 5.516050 4.292819 4.648332 12.914394 2.574928 17 C 5.491361 3.696593 4.702713 12.206111 2.546351 18 C 1.376179 5.981966 7.749305 6.861572 4.432239 19 C 6.845833 5.213171 5.191381 14.210629 3.864400 20 C 6.826388 4.720848 5.237998 13.559324 3.841439 21 C 6.047868 2.196904 1.322915 12.271375 3.592780 22 C 2.313636 6.461972 7.933929 7.770536 4.805826 23 C 7.388276 5.367056 5.445458 14.481179 4.329588 24 C 2.452006 6.698571 8.599531 5.392198 5.541374 25 C 6.393897 1.322885 1.352374 11.729486 4.116153 26 C 3.740931 7.871605 9.663102 4.830547 6.827418 27 C 2.827277 6.511845 8.592400 4.832112 5.603585 28 C 4.874850 8.731717 10.591226 3.508915 7.926340 29 C 4.211900 7.523533 9.620433 3.510232 6.895655 30 C 5.068025 8.580245 10.575947 2.591131 7.960825 31 C 6.462643 9.712662 11.714530 1.162479 9.278401 32 H 3.327778 4.960945 6.080589 10.932838 2.142671 33 H 2.957481 2.728611 4.163986 9.442282 2.158854 34 H 4.052664 3.300425 3.916867 11.098496 2.193348 35 H 2.786649 5.283350 7.156341 9.301394 2.825799 36 H 4.056754 5.498575 6.956661 11.050978 2.763858 37 H 3.253758 6.380985 7.967319 10.131049 3.498646 38 H 3.779303 1.924604 4.053510 9.705105 1.932045 39 H 5.262973 3.549465 4.946805 11.503291 2.706994 40 H 7.578347 6.047556 5.742882 15.050565 4.727332 41 H 7.568413 5.299462 5.827981 13.969154 4.711578 42 H 6.398488 3.226009 2.151713 12.878542 4.001163 43 H 3.357429 7.319034 8.674762 7.741886 5.824668 44 H 7.098050 2.102355 2.148975 11.892188 4.950476 45 H 4.104275 8.276922 9.910884 5.632043 7.117922 46 H 2.445616 5.775861 7.936375 5.652446 4.823296 47 H 5.841742 9.677758 11.461587 3.490391 8.904970 48 H 4.841548 7.667704 9.824635 3.492913 7.224335 11 12 13 14 15 11 C 0.000000 12 C 2.543882 0.000000 13 C 2.523342 2.526975 0.000000 14 C 1.529572 3.900681 3.069027 0.000000 15 C 1.504463 2.902752 3.869408 2.485250 0.000000 16 C 3.157133 3.097549 1.394963 3.822156 4.485574 17 C 3.566685 3.637833 1.396221 3.624635 4.913291 18 C 3.671561 4.440600 5.902380 4.274319 2.218421 19 C 4.436254 4.400037 2.450182 4.840671 5.823000 20 C 4.740654 4.802545 2.440861 4.679558 6.165781 21 C 4.893967 2.531337 3.604584 6.108643 5.428057 22 C 3.911239 4.570747 6.186449 4.755019 2.436641 23 C 5.068375 5.084474 2.796288 5.178009 6.524046 24 C 4.936318 5.562465 7.038329 5.324956 3.581464 25 C 5.633628 3.474076 4.211853 6.558676 6.141965 26 C 6.165911 6.696815 8.332077 6.600549 4.727164 27 C 5.215394 5.817147 7.052309 5.366805 4.118166 28 C 7.356752 7.825344 9.435241 7.674172 5.974061 29 C 6.577244 7.084393 8.321735 6.637891 5.503196 30 C 7.538503 7.999531 9.435844 7.695215 6.303438 31 C 8.912711 9.321887 10.734782 9.000650 7.713839 32 H 1.094529 2.815319 2.630508 2.150945 2.107915 33 H 2.798937 1.093116 3.463063 4.145807 2.576943 34 H 2.761200 1.090013 2.831087 4.230367 3.117158 35 H 2.163891 4.179222 3.540509 1.090952 2.740783 36 H 2.170751 4.235651 2.695548 1.093017 3.440418 37 H 2.163320 4.699200 4.010182 1.093050 2.718608 38 H 3.219252 2.407963 2.730381 3.777447 3.744244 39 H 3.755428 3.871275 2.129541 3.635111 4.939407 40 H 5.147263 5.084136 3.426236 5.618067 6.463659 41 H 5.624587 5.710981 3.426277 5.385980 7.023884 42 H 5.083044 2.871313 3.912456 6.384248 5.611304 43 H 4.945783 5.447450 7.187886 5.796359 3.496764 44 H 6.481318 4.457013 5.009795 7.273820 6.979392 45 H 6.352762 6.870005 8.599359 6.909061 4.857619 46 H 4.561173 5.220416 6.206678 4.604024 3.709173 47 H 8.296813 8.726562 10.419217 8.650222 6.871336 48 H 7.040637 7.519247 8.571931 6.966122 6.134249 16 17 18 19 20 16 C 0.000000 17 C 2.370895 0.000000 18 C 6.636829 6.811439 0.000000 19 C 1.384532 2.782557 7.995420 0.000000 20 C 2.757741 1.391041 8.146040 2.424377 0.000000 21 C 3.733861 4.287358 6.818505 4.491440 4.968108 22 C 6.653071 7.288294 1.372841 8.005437 8.554126 23 C 2.367677 2.385499 8.642313 1.386613 1.385708 24 C 7.910804 7.791058 1.469613 9.261205 9.159367 25 C 4.869840 4.320269 7.246752 5.536083 5.045469 26 C 9.122216 9.148247 2.509674 10.487169 10.513432 27 C 8.110622 7.571601 2.480084 9.410834 8.942275 28 C 10.317348 10.141874 3.778319 11.674588 11.519796 29 C 9.431063 8.739437 3.759510 10.714037 10.099484 30 C 10.461333 9.964241 4.270470 11.783210 11.337534 31 C 11.806478 11.181519 5.699102 13.113751 12.544875 32 H 2.737049 3.849665 4.306280 3.965762 4.815725 33 H 4.135067 4.487949 3.618167 5.466189 5.743635 34 H 2.891704 4.126896 4.774059 4.169120 5.121121 35 H 4.555620 3.838209 4.085085 5.574628 4.989644 36 H 3.359780 2.996224 5.340808 4.140549 3.838752 37 H 4.536607 4.625539 4.294879 5.497349 5.570173 38 H 4.016865 2.900670 4.922071 5.071808 4.220002 39 H 3.351164 1.084190 6.602258 3.866676 2.148881 40 H 2.152527 3.865917 8.647414 1.083412 3.410465 41 H 3.841755 2.165524 8.915049 3.399936 1.084103 42 H 3.662475 4.779981 7.091231 4.347858 5.340118 43 H 7.571429 8.327550 2.219110 8.913137 9.580151 44 H 5.756530 4.869195 7.952457 6.317573 5.499404 45 H 9.245055 9.539801 2.743334 10.612908 10.879477 46 H 7.347820 6.611915 2.666417 8.602705 7.970677 47 H 11.248747 11.171937 4.654450 12.614970 12.548763 48 H 9.771294 8.822284 4.627365 10.999147 10.148660 21 22 23 24 25 21 C 0.000000 22 C 6.866318 0.000000 23 C 5.035130 8.843288 0.000000 24 C 7.812678 2.537656 9.795536 0.000000 25 C 2.088218 7.656726 5.589205 7.940959 0.000000 26 C 8.862144 3.026627 11.096592 1.402549 9.064207 27 C 7.970103 3.773515 9.753584 1.402124 7.743703 28 C 9.899338 4.409307 12.200117 2.423994 9.888170 29 C 9.106505 4.955317 10.987186 2.424555 8.688461 30 C 10.014610 5.216014 12.155827 2.801068 9.721236 31 C 11.241059 6.621020 13.425773 4.229720 10.797780 32 H 4.930327 4.212155 4.836404 5.685532 6.023365 33 H 3.204252 3.815505 6.126468 4.642638 3.869750 34 H 2.645208 4.589948 5.111002 6.037888 4.133855 35 H 6.389555 4.861593 5.729231 4.885458 6.511158 36 H 6.128674 5.779454 4.317207 6.388273 6.558664 37 H 6.990756 4.636516 5.931931 5.352042 7.578439 38 H 3.677791 5.656159 5.121138 5.612093 3.142322 39 H 4.678460 7.270172 3.372959 7.412486 4.269627 40 H 5.000006 8.506770 2.161902 9.977051 6.282068 41 H 5.756083 9.426848 2.144175 9.832059 5.514599 42 H 1.081217 6.932724 5.129955 8.201064 3.147972 43 H 7.601874 1.080651 9.814570 2.947164 8.461418 44 H 3.133818 8.477087 6.176581 8.506046 1.081399 45 H 9.018620 2.730280 11.340674 2.164134 9.447520 46 H 7.359595 4.036570 8.847528 2.145799 7.026428 47 H 10.755763 5.070229 13.190921 3.407445 10.804903 48 H 9.429985 5.897183 11.140158 3.408207 8.785037 26 27 28 29 30 26 C 0.000000 27 C 2.413857 0.000000 28 C 1.384446 2.788011 0.000000 29 C 2.788491 1.385362 2.426153 0.000000 30 C 2.411077 2.410675 1.402184 1.401056 0.000000 31 C 3.716677 3.717465 2.451683 2.452103 1.428653 32 H 6.805278 6.136972 8.072389 7.515534 8.387995 33 H 5.722992 4.950897 6.823954 6.188571 7.029266 34 H 7.064718 6.497711 8.284409 7.805164 8.616496 35 H 6.221835 4.672701 7.160929 5.858554 7.009850 36 H 7.681637 6.353297 8.739095 7.592319 8.704883 37 H 6.510050 5.542177 7.606033 6.792214 7.733759 38 H 6.935857 5.266416 7.790165 6.342360 7.536028 39 H 8.799243 7.013708 9.684909 8.089059 9.373510 40 H 11.144189 10.235101 12.380558 11.565728 12.578973 41 H 11.211411 9.484433 12.144842 10.563664 11.854749 42 H 9.182154 8.519664 10.299896 9.712127 10.545902 43 H 2.919665 4.319342 4.254877 5.319395 5.297112 44 H 9.628472 8.158751 10.340781 8.982084 10.048014 45 H 1.085005 3.403577 2.130623 3.873398 3.387963 46 H 3.392129 1.084216 3.872141 2.147896 3.397577 47 H 2.146848 3.872741 1.084742 3.408493 2.158281 48 H 3.873341 2.148150 3.408663 1.084861 2.157169 31 32 33 34 35 31 C 0.000000 32 H 9.788057 0.000000 33 H 8.346496 3.260659 0.000000 34 H 9.978104 2.602796 1.779958 0.000000 35 H 8.251256 3.058822 4.252113 4.736961 0.000000 36 H 9.983300 2.498968 4.712829 4.525491 1.776459 37 H 9.042186 2.476298 4.854050 4.871670 1.774445 38 H 8.703349 4.031755 2.589340 3.459935 3.477967 39 H 10.522050 4.307726 4.524264 4.585402 3.528875 40 H 13.936262 4.492655 6.144198 4.648944 6.446983 41 H 12.999046 5.794666 6.597304 6.122060 5.549840 42 H 11.818715 4.889801 3.589295 2.545014 6.822239 43 H 6.631448 5.145561 4.654410 5.370173 5.918735 44 H 11.027646 6.955228 4.763436 5.186010 7.107048 45 H 4.580330 6.837409 5.915432 7.075677 6.690353 46 H 4.597039 5.568322 4.474224 5.998542 3.809774 47 H 2.673508 8.950708 7.707134 9.120087 8.182301 48 H 2.674384 8.044798 6.687014 8.335525 6.072969 36 37 38 39 40 36 H 0.000000 37 H 1.772876 0.000000 38 H 3.978504 4.812851 0.000000 39 H 3.147049 4.691983 2.415591 0.000000 40 H 4.946936 6.145432 6.049634 4.949997 0.000000 41 H 4.506559 6.274900 4.770414 2.500502 4.298465 42 H 6.392535 7.163953 4.507659 5.346135 4.635693 43 H 6.816067 5.598812 6.649571 8.330707 9.346434 44 H 7.242010 8.324913 3.666388 4.653255 7.098186 45 H 7.995418 6.727314 7.455635 9.302934 11.180915 46 H 5.518201 4.924257 4.365640 5.997817 9.479386 47 H 9.726723 8.522562 8.817013 10.741572 13.282999 48 H 7.835633 7.201687 6.436569 8.065910 11.908709 41 42 43 44 45 41 H 0.000000 42 H 6.217554 0.000000 43 H 10.472032 7.596044 0.000000 44 H 5.778478 4.165006 9.283905 0.000000 45 H 11.649238 9.215938 2.257416 10.094368 0.000000 46 H 8.466169 7.973024 4.789489 7.416454 4.295726 47 H 13.195589 11.109038 4.704662 11.264558 2.453958 48 H 10.508262 10.124891 6.341298 8.959913 4.958222 46 47 48 46 H 0.000000 47 H 4.956880 0.000000 48 H 2.481504 4.303775 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758286 0.0625718 0.0596922 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08638 -24.81693 -24.80591 -19.22984 -14.50728 Alpha occ. eigenvalues -- -14.44262 -14.41203 -14.40646 -14.40417 -10.34085 Alpha occ. eigenvalues -- -10.33676 -10.32607 -10.31683 -10.31337 -10.29521 Alpha occ. eigenvalues -- -10.29441 -10.28988 -10.28838 -10.28624 -10.28131 Alpha occ. eigenvalues -- -10.27473 -10.26905 -10.26703 -10.26582 -10.26275 Alpha occ. eigenvalues -- -10.25981 -10.25907 -10.25763 -10.25485 -10.25207 Alpha occ. eigenvalues -- -10.22802 -8.05498 -5.99190 -5.98831 -5.98572 Alpha occ. eigenvalues -- -1.27391 -1.26660 -1.13223 -1.06963 -1.01026 Alpha occ. eigenvalues -- -0.94815 -0.94041 -0.90845 -0.90728 -0.88500 Alpha occ. eigenvalues -- -0.85441 -0.83723 -0.82599 -0.79887 -0.79188 Alpha occ. eigenvalues -- -0.79099 -0.77200 -0.75445 -0.69736 -0.68120 Alpha occ. eigenvalues -- -0.66343 -0.66226 -0.66051 -0.64858 -0.62954 Alpha occ. eigenvalues -- -0.62264 -0.61047 -0.58835 -0.58011 -0.56818 Alpha occ. eigenvalues -- -0.56279 -0.55784 -0.54084 -0.53720 -0.51824 Alpha occ. eigenvalues -- -0.51473 -0.50535 -0.49764 -0.49357 -0.48740 Alpha occ. eigenvalues -- -0.48373 -0.47598 -0.46777 -0.46487 -0.45904 Alpha occ. eigenvalues -- -0.45542 -0.45216 -0.44956 -0.44701 -0.44183 Alpha occ. eigenvalues -- -0.43101 -0.42024 -0.41834 -0.40810 -0.40531 Alpha occ. eigenvalues -- -0.39293 -0.39022 -0.38693 -0.38119 -0.37917 Alpha occ. eigenvalues -- -0.37675 -0.37547 -0.37302 -0.36769 -0.36139 Alpha occ. eigenvalues -- -0.34886 -0.34094 -0.31944 -0.31317 -0.30853 Alpha occ. eigenvalues -- -0.30525 -0.29747 -0.29083 -0.28675 -0.28439 Alpha occ. eigenvalues -- -0.27717 -0.26244 -0.24155 Alpha virt. eigenvalues -- -0.06332 -0.02892 -0.01424 -0.01194 -0.00364 Alpha virt. eigenvalues -- 0.00097 0.01581 0.03787 0.04030 0.04731 Alpha virt. eigenvalues -- 0.08518 0.09045 0.10353 0.11083 0.11274 Alpha virt. eigenvalues -- 0.12659 0.13124 0.13337 0.14193 0.14969 Alpha virt. eigenvalues -- 0.15154 0.15483 0.15862 0.16054 0.17129 Alpha virt. eigenvalues -- 0.17535 0.17872 0.18027 0.18770 0.18842 Alpha virt. eigenvalues -- 0.19322 0.20298 0.20550 0.21261 0.21712 Alpha virt. eigenvalues -- 0.22138 0.22504 0.23168 0.24052 0.24764 Alpha virt. eigenvalues -- 0.25458 0.25840 0.26477 0.27290 0.27962 Alpha virt. eigenvalues -- 0.29395 0.30478 0.30628 0.31297 0.32659 Alpha virt. eigenvalues -- 0.33544 0.33904 0.34870 0.35848 0.37199 Alpha virt. eigenvalues -- 0.38056 0.38706 0.39367 0.40677 0.41145 Alpha virt. eigenvalues -- 0.43973 0.44277 0.45373 0.45759 0.48758 Alpha virt. eigenvalues -- 0.49348 0.50590 0.50996 0.51518 0.52403 Alpha virt. eigenvalues -- 0.52591 0.53182 0.53331 0.54012 0.54699 Alpha virt. eigenvalues -- 0.54830 0.55128 0.55426 0.55639 0.56917 Alpha virt. eigenvalues -- 0.57616 0.58079 0.58141 0.58953 0.59080 Alpha virt. eigenvalues -- 0.59471 0.59785 0.59997 0.60483 0.60968 Alpha virt. eigenvalues -- 0.61471 0.61792 0.62585 0.62835 0.63541 Alpha virt. eigenvalues -- 0.64393 0.65451 0.65776 0.66341 0.66495 Alpha virt. eigenvalues -- 0.66666 0.66816 0.67200 0.67282 0.68435 Alpha virt. eigenvalues -- 0.69302 0.70709 0.71900 0.72050 0.73297 Alpha virt. eigenvalues -- 0.73647 0.74447 0.75243 0.75462 0.76490 Alpha virt. eigenvalues -- 0.77541 0.78105 0.78925 0.79163 0.79678 Alpha virt. eigenvalues -- 0.79871 0.80565 0.80694 0.81378 0.81647 Alpha virt. eigenvalues -- 0.82622 0.82924 0.83362 0.83679 0.84380 Alpha virt. eigenvalues -- 0.84675 0.85059 0.85482 0.86451 0.86957 Alpha virt. eigenvalues -- 0.87729 0.87975 0.88569 0.88833 0.89301 Alpha virt. eigenvalues -- 0.89712 0.90443 0.90964 0.91335 0.92194 Alpha virt. eigenvalues -- 0.93227 0.94183 0.94750 0.95761 0.96118 Alpha virt. eigenvalues -- 0.96278 0.96770 0.98278 0.98797 0.99499 Alpha virt. eigenvalues -- 1.00159 1.00550 1.01146 1.02518 1.03410 Alpha virt. eigenvalues -- 1.04538 1.05690 1.06089 1.07985 1.09960 Alpha virt. eigenvalues -- 1.11119 1.12608 1.13513 1.14294 1.14749 Alpha virt. eigenvalues -- 1.15790 1.16457 1.17358 1.17825 1.18564 Alpha virt. eigenvalues -- 1.19313 1.19887 1.21837 1.22636 1.22819 Alpha virt. eigenvalues -- 1.23562 1.23941 1.25927 1.26448 1.28490 Alpha virt. eigenvalues -- 1.28874 1.29291 1.30736 1.31386 1.32001 Alpha virt. eigenvalues -- 1.33327 1.33883 1.34776 1.35632 1.36554 Alpha virt. eigenvalues -- 1.37159 1.37652 1.37874 1.38280 1.38424 Alpha virt. eigenvalues -- 1.38892 1.39630 1.40029 1.40722 1.42093 Alpha virt. eigenvalues -- 1.43533 1.43753 1.44198 1.45184 1.45992 Alpha virt. eigenvalues -- 1.47319 1.48124 1.49175 1.50079 1.50609 Alpha virt. eigenvalues -- 1.52166 1.52521 1.52827 1.54003 1.55139 Alpha virt. eigenvalues -- 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-0.005125 0.000000 -0.010372 -0.010682 -0.000163 -0.000156 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005966 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363816 -0.000000 0.004427 0.000671 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005747 0.000000 -0.034264 -0.039996 0.002661 0.002866 25 C 0.000000 0.405343 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002380 -0.000000 0.374513 0.004446 -0.027729 0.000463 27 C -0.000185 0.000000 0.004520 0.376812 0.000524 -0.027812 28 C 0.000077 0.000000 -0.032324 0.000421 0.380356 0.003829 29 C 0.000002 -0.000000 0.000483 -0.033587 0.003754 0.381129 30 C 0.000000 -0.000000 0.003456 0.003587 -0.039055 -0.040117 31 C 0.000000 0.000000 -0.000198 -0.000179 -0.005113 -0.005295 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000017 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 0.000175 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.464227 -0.000000 0.002385 -0.000009 -0.000001 0.000000 44 H -0.000000 0.496175 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002385 -0.000000 0.534911 -0.000130 -0.004222 0.000015 46 H -0.000009 -0.000000 -0.000130 0.515300 0.000014 -0.004147 47 H -0.000001 0.000000 -0.004222 0.000014 0.516044 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004147 -0.000130 0.516560 Mulliken charges: 1 1 S 0.309355 2 F -0.300386 3 F -0.296343 4 O -0.579570 5 N -0.290670 6 N -0.462124 7 N -0.326079 8 N -0.510060 9 N -0.524709 10 C 0.214697 11 C -0.152877 12 C -0.112874 13 C -0.016952 14 C -0.383047 15 C 0.031721 16 C 0.341562 17 C -0.150583 18 C 0.256269 19 C -0.242231 20 C -0.192231 21 C 0.278303 22 C -0.395428 23 C 0.362883 24 C 0.047358 25 C 0.210322 26 C -0.155972 27 C -0.145819 28 C -0.117083 29 C -0.110640 30 C 0.032140 31 C 0.275702 32 H 0.163024 33 H 0.198644 34 H 0.181809 35 H 0.165705 36 H 0.145391 37 H 0.146052 38 H 0.351401 39 H 0.163670 40 H 0.178862 41 H 0.166301 42 H 0.196343 43 H 0.200953 44 H 0.175337 45 H 0.156818 46 H 0.170245 47 H 0.172528 48 H 0.172286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309355 2 F -0.300386 3 F -0.296343 4 O -0.228169 5 N -0.290670 6 N -0.462124 7 N -0.326079 8 N -0.510060 9 N -0.524709 10 C 0.214697 11 C 0.010148 12 C 0.267578 13 C -0.016952 14 C 0.074101 15 C 0.031721 16 C 0.341562 17 C 0.013088 18 C 0.256269 19 C -0.063369 20 C -0.025930 21 C 0.474646 22 C -0.194475 23 C 0.362883 24 C 0.047358 25 C 0.385659 26 C 0.000846 27 C 0.024426 28 C 0.055444 29 C 0.061645 30 C 0.032140 31 C 0.275702 Electronic spatial extent (au): = 17384.8529 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2091 Y= -3.1529 Z= 5.1420 Tot= 7.9697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.7160 YY= -190.1206 ZZ= -165.6615 XY= -4.6276 XZ= 25.2334 YZ= -6.0932 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2166 YY= 11.3788 ZZ= 35.8379 XY= -4.6276 XZ= 25.2334 YZ= -6.0932 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -604.5589 YYY= 11.4579 ZZZ= -37.7806 XYY= 11.0724 XXY= -136.8991 XXZ= 220.8009 XZZ= -27.9857 YZZ= 15.5154 YYZ= -36.8935 XYZ= 23.7579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25330.5312 YYYY= -2969.4116 ZZZZ= -1936.1759 XXXY= -648.3721 XXXZ= 1638.3250 YYYX= 368.4708 YYYZ= 33.6532 ZZZX= 42.7635 ZZZY= 140.7783 XXYY= -3875.8876 XXZZ= -3366.0379 YYZZ= -810.6759 XXYZ= 80.0992 YYXZ= 57.9759 ZZXY= -42.2257 N-N= 3.095547937513D+03 E-N=-1.039077147361D+04 KE= 1.781213445867D+03 Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 25 18:26:24 2023. Job cpu time: 1 days 15 hours 49 minutes 24.3 seconds. Elapsed time: 0 days 9 hours 58 minutes 8.1 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1